./iterations/neb0_image09_iter1_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 22:53:12
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 0.325 0.778 0.529- 6 1.57 5 1.58 4 1.58 3 1.80
2 0.319 0.302 0.548- 8 1.53 7 1.54 10 1.57 12 1.80
3 0.431 0.633 0.515- 9 1.42 11 1.51 1 1.80
4 0.321 0.862 0.395- 1 1.58
5 0.384 0.864 0.647- 1 1.58
6 0.182 0.724 0.565- 1 1.57
7 0.239 0.412 0.620- 2 1.54
8 0.292 0.170 0.621- 2 1.53
9 0.552 0.687 0.464- 3 1.42
10 0.278 0.289 0.397- 2 1.57
11 0.403 0.541 0.398- 3 1.51
12 0.499 0.310 0.549- 2 1.80
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)
0.324678890 0.777945450 0.528777060
0.319497950 0.301990890 0.548014050
0.430714830 0.633250770 0.514574570
0.320607350 0.862282150 0.395227400
0.384480200 0.863692950 0.646786050
0.181561520 0.724491720 0.565137060
0.238726250 0.411611870 0.619880560
0.292114420 0.170221440 0.620591630
0.551875240 0.686778940 0.463594270
0.278372520 0.289013070 0.397448660
0.402816290 0.541055140 0.398219690
0.498958270 0.310417400 0.549019730
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)
0.32467889 0.77794545 0.52877706
0.31949795 0.30199089 0.54801405
0.43071483 0.63325077 0.51457457
0.32060735 0.86228215 0.39522740
0.38448020 0.86369295 0.64678605
0.18156152 0.72449172 0.56513706
0.23872625 0.41161187 0.61988056
0.29211442 0.17022144 0.62059163
0.55187524 0.68677894 0.46359427
0.27837252 0.28901307 0.39744866
0.40281629 0.54105514 0.39821969
0.49895827 0.31041740 0.54901973
position of ions in cartesian coordinates (Angst):
3.24678890 7.77945450 5.28777060
3.19497950 3.01990890 5.48014050
4.30714830 6.33250770 5.14574570
3.20607350 8.62282150 3.95227400
3.84480200 8.63692950 6.46786050
1.81561520 7.24491720 5.65137060
2.38726250 4.11611870 6.19880560
2.92114420 1.70221440 6.20591630
5.51875240 6.86778940 4.63594270
2.78372520 2.89013070 3.97448660
4.02816290 5.41055140 3.98219690
4.98958270 3.10417400 5.49019730
--------------------------------------------------------------------------------------------------------
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 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. 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 2290
Maximum index for augmentation-charges 4055 (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) : 0.7957369E+03 (-0.2594410E+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 = 1754.29871829
-Hartree energ DENC = -7250.39832107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27252899
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01815930
eigenvalues EBANDS = -456.23173253
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.73690305 eV
energy without entropy = 795.75506234 energy(sigma->0) = 795.74295614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6944773E+03 (-0.6791129E+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 = 1754.29871829
-Hartree energ DENC = -7250.39832107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27252899
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00373969
eigenvalues EBANDS = -1150.73091612
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.25961844 eV
energy without entropy = 101.25587875 energy(sigma->0) = 101.25837188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1639960E+03 (-0.1635730E+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 = 1754.29871829
-Hartree energ DENC = -7250.39832107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27252899
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01165514
eigenvalues EBANDS = -1314.73480645
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.73635645 eV
energy without entropy = -62.74801159 energy(sigma->0) = -62.74024149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4648516E+01 (-0.4626822E+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 = 1754.29871829
-Hartree energ DENC = -7250.39832107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27252899
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1319.38326344
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.38487215 eV
energy without entropy = -67.39646857 energy(sigma->0) = -67.38873763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.5370088E-01 (-0.5358818E-01)
number of electron 76.0000356 magnetization
augmentation part 12.0585271 magnetization
Broyden mixing:
rms(total) = 0.19997E+01 rms(broyden)= 0.19954E+01
rms(prec ) = 0.22933E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7250.39832107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27252899
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1319.43696434
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.43857303 eV
energy without entropy = -67.45016947 energy(sigma->0) = -67.44243851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) : 0.4718037E+01 (-0.1899838E+01)
number of electron 76.0000328 magnetization
augmentation part 11.2071391 magnetization
Broyden mixing:
rms(total) = 0.11064E+01 rms(broyden)= 0.11057E+01
rms(prec ) = 0.11586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
1.2563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7350.03234477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91019544
PAW double counting = 6574.44403845 -6589.18733338
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1218.89791038
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.72053615 eV
energy without entropy = -62.73213256 energy(sigma->0) = -62.72440162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.1802707E+00 (-0.9266220E-01)
number of electron 76.0000328 magnetization
augmentation part 11.1915670 magnetization
Broyden mixing:
rms(total) = 0.40707E+00 rms(broyden)= 0.40703E+00
rms(prec ) = 0.44308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
1.0391 1.6392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7359.93571916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65918536
PAW double counting = 8061.57587380 -8074.91214932
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1210.97027461
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.54026544 eV
energy without entropy = -62.55186185 energy(sigma->0) = -62.54413091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1181046E-01 (-0.9973516E-02)
number of electron 76.0000328 magnetization
augmentation part 11.1873253 magnetization
Broyden mixing:
rms(total) = 0.13704E+00 rms(broyden)= 0.13703E+00
rms(prec ) = 0.15541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
2.3726 1.0267 1.1427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7366.63251178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13316870
PAW double counting = 8885.25831290 -8897.81118843
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1205.51905485
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.52845498 eV
energy without entropy = -62.54005138 energy(sigma->0) = -62.53232045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.7608908E-02 (-0.2268909E-02)
number of electron 76.0000328 magnetization
augmentation part 11.1834863 magnetization
Broyden mixing:
rms(total) = 0.34408E-01 rms(broyden)= 0.34394E-01
rms(prec ) = 0.44095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
2.4298 1.5999 0.9861 0.9861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7371.32926122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.44420101
PAW double counting = 9280.99276927 -9293.14931199
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1201.53727944
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.53606389 eV
energy without entropy = -62.54766029 energy(sigma->0) = -62.53992936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 913
total energy-change (2. order) :-0.2050380E-02 (-0.3398715E-03)
number of electron 76.0000328 magnetization
augmentation part 11.1829124 magnetization
Broyden mixing:
rms(total) = 0.15822E-01 rms(broyden)= 0.15814E-01
rms(prec ) = 0.24168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
2.5049 1.9239 1.0214 1.0214 0.9678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7372.39995776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.48207235
PAW double counting = 9249.18862515 -9261.31932382
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1200.53234866
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.53811427 eV
energy without entropy = -62.54971068 energy(sigma->0) = -62.54197974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) :-0.1791553E-02 (-0.6658189E-04)
number of electron 76.0000328 magnetization
augmentation part 11.1830290 magnetization
Broyden mixing:
rms(total) = 0.58844E-02 rms(broyden)= 0.58788E-02
rms(prec ) = 0.14097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
2.5555 2.2170 1.1034 1.1034 0.9458 0.9458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7372.86603240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49077876
PAW double counting = 9221.78793160 -9233.91448125
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1200.08092102
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.53990582 eV
energy without entropy = -62.55150223 energy(sigma->0) = -62.54377129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.1981989E-02 (-0.5283948E-04)
number of electron 76.0000328 magnetization
augmentation part 11.1833353 magnetization
Broyden mixing:
rms(total) = 0.43985E-02 rms(broyden)= 0.43963E-02
rms(prec ) = 0.92311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
2.7445 2.3622 1.5595 0.9688 0.9688 0.9566 0.9566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7373.25156423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49365178
PAW double counting = 9200.04429560 -9212.17617774
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1199.69491170
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.54188781 eV
energy without entropy = -62.55348422 energy(sigma->0) = -62.54575328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 862
total energy-change (2. order) :-0.1376962E-02 (-0.2855021E-04)
number of electron 76.0000328 magnetization
augmentation part 11.1827727 magnetization
Broyden mixing:
rms(total) = 0.37992E-02 rms(broyden)= 0.37974E-02
rms(prec ) = 0.63387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6097
3.4340 2.4932 1.8548 1.1368 1.1368 1.0482 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7373.54295432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49817368
PAW double counting = 9199.34363130 -9211.47906331
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1199.40587061
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.54326478 eV
energy without entropy = -62.55486118 energy(sigma->0) = -62.54713024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 851
total energy-change (2. order) :-0.1239428E-02 (-0.2203509E-04)
number of electron 76.0000328 magnetization
augmentation part 11.1827066 magnetization
Broyden mixing:
rms(total) = 0.18916E-02 rms(broyden)= 0.18903E-02
rms(prec ) = 0.33452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6656
3.7995 2.5858 2.2712 1.3880 1.0201 1.0201 1.0344 0.9939 0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7373.73562557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49726174
PAW double counting = 9204.13858192 -9216.27351285
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1199.21402792
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.54450420 eV
energy without entropy = -62.55610061 energy(sigma->0) = -62.54836967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.6076874E-03 (-0.7727100E-05)
number of electron 76.0000328 magnetization
augmentation part 11.1826211 magnetization
Broyden mixing:
rms(total) = 0.10613E-02 rms(broyden)= 0.10602E-02
rms(prec ) = 0.19087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7473
4.9174 2.6772 2.3629 1.6653 1.1150 1.1150 0.8991 0.8991 0.9689 0.8527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7373.81155491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49629691
PAW double counting = 9211.06788553 -9223.20077077
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1199.13978712
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.54511189 eV
energy without entropy = -62.55670830 energy(sigma->0) = -62.54897736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 715
total energy-change (2. order) :-0.2731596E-03 (-0.1764095E-05)
number of electron 76.0000328 magnetization
augmentation part 11.1827753 magnetization
Broyden mixing:
rms(total) = 0.77642E-03 rms(broyden)= 0.77606E-03
rms(prec ) = 0.12502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7798
5.4407 2.7242 2.2872 1.9909 1.1379 1.1379 1.1715 0.9388 0.9388 0.9050
0.9050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7373.83512587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49481980
PAW double counting = 9211.16433128 -9223.29632070
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1199.11590803
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.54538505 eV
energy without entropy = -62.55698146 energy(sigma->0) = -62.54925052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.1678891E-03 (-0.8240704E-06)
number of electron 76.0000328 magnetization
augmentation part 11.1827623 magnetization
Broyden mixing:
rms(total) = 0.34873E-03 rms(broyden)= 0.34849E-03
rms(prec ) = 0.69078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8508
6.3197 2.9347 2.4157 2.1848 1.5513 1.1258 1.1258 0.9602 0.9602 0.8903
0.8903 0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7373.85639852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49511960
PAW double counting = 9209.93861389 -9222.07140256
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1199.09430383
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.54555294 eV
energy without entropy = -62.55714934 energy(sigma->0) = -62.54941841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 604
total energy-change (2. order) :-0.1059471E-03 (-0.6549427E-06)
number of electron 76.0000328 magnetization
augmentation part 11.1827230 magnetization
Broyden mixing:
rms(total) = 0.19666E-03 rms(broyden)= 0.19650E-03
rms(prec ) = 0.36503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9081
6.9152 3.3944 2.5759 2.2376 1.7392 1.1415 1.1415 1.1227 0.9279 0.9279
0.9446 0.8684 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7373.86762925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49540940
PAW double counting = 9209.64247913 -9221.77563223
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1199.08310442
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.54565889 eV
energy without entropy = -62.55725529 energy(sigma->0) = -62.54952436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4905076E-04 (-0.2933399E-06)
number of electron 76.0000328 magnetization
augmentation part 11.1827298 magnetization
Broyden mixing:
rms(total) = 0.11913E-03 rms(broyden)= 0.11902E-03
rms(prec ) = 0.19500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0057
7.6519 4.1021 2.7034 2.3842 1.8738 1.5269 1.0043 1.0043 1.0890 1.0890
0.9453 0.8706 0.9172 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7373.86574047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49521999
PAW double counting = 9209.29269608 -9221.42575250
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1199.08494951
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.54570794 eV
energy without entropy = -62.55730434 energy(sigma->0) = -62.54957341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.2279371E-04 (-0.1313219E-06)
number of electron 76.0000328 magnetization
augmentation part 11.1827442 magnetization
Broyden mixing:
rms(total) = 0.76612E-04 rms(broyden)= 0.76554E-04
rms(prec ) = 0.10460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0083
7.7400 4.3281 2.8076 2.4356 2.0804 1.5750 1.2401 1.1268 1.1268 0.9710
0.9710 1.0166 0.8495 0.9282 0.9282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7373.86426766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49509306
PAW double counting = 9209.16679991 -9221.29974333
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1199.08643119
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.54573073 eV
energy without entropy = -62.55732714 energy(sigma->0) = -62.54959620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.9408608E-05 (-0.4803893E-07)
number of electron 76.0000328 magnetization
augmentation part 11.1827442 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1754.29871829
-Hartree energ DENC = -7373.86564256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49519765
PAW double counting = 9209.28362726 -9221.41659157
entropy T*S EENTRO = 0.01159640
eigenvalues EBANDS = -1199.08514941
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.54574014 eV
energy without entropy = -62.55733654 energy(sigma->0) = -62.54960561
--------------------------------------------------------------------------------------------------------
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 -96.1842 2 -95.9900 3 -76.8827 4 -86.0810 5 -86.2712
6 -86.2476 7 -86.3436 8 -85.9970 9 -86.4885 10 -85.7870
11 -85.9648 12 -84.3113
E-fermi : -6.3656 XC(G=0): -2.1859 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.5389 2.00000
2 -30.9908 2.00000
3 -30.8565 2.00000
4 -30.2565 2.00000
5 -30.2358 2.00000
6 -30.1059 2.00000
7 -29.9016 2.00000
8 -29.3322 2.00000
9 -27.8703 2.00000
10 -20.2147 2.00000
11 -14.6629 2.00000
12 -14.1436 2.00000
13 -13.6035 2.00000
14 -13.1896 2.00000
15 -12.5236 2.00000
16 -12.4981 2.00000
17 -12.4395 2.00000
18 -12.3467 2.00000
19 -11.9450 2.00000
20 -11.6515 2.00000
21 -11.1150 2.00000
22 -11.1082 2.00000
23 -11.0796 2.00000
24 -11.0341 2.00000
25 -10.9428 2.00000
26 -10.5830 2.00000
27 -10.5123 2.00000
28 -10.4000 2.00000
29 -10.3259 2.00000
30 -10.0300 2.00000
31 -10.0071 2.00000
32 -9.9050 2.00000
33 -9.8168 2.00000
34 -9.6113 2.00000
35 -9.1031 2.00000
36 -8.6120 2.00000
37 -8.4799 2.00000
38 -6.5324 1.99656
39 -2.9086 -0.00000
40 -1.5285 -0.00000
41 -0.9358 0.00000
42 -0.0145 0.00000
43 1.0920 0.00000
44 1.3154 0.00000
45 1.3381 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.5400 2.00000
2 -30.9921 2.00000
3 -30.8579 2.00000
4 -30.2578 2.00000
5 -30.2373 2.00000
6 -30.1072 2.00000
7 -29.9030 2.00000
8 -29.3336 2.00000
9 -27.8717 2.00000
10 -20.2150 2.00000
11 -14.6637 2.00000
12 -14.1445 2.00000
13 -13.6045 2.00000
14 -13.1906 2.00000
15 -12.5246 2.00000
16 -12.4990 2.00000
17 -12.4407 2.00000
18 -12.3477 2.00000
19 -11.9459 2.00000
20 -11.6524 2.00000
21 -11.1162 2.00000
22 -11.1094 2.00000
23 -11.0809 2.00000
24 -11.0353 2.00000
25 -10.9439 2.00000
26 -10.5846 2.00000
27 -10.5136 2.00000
28 -10.4014 2.00000
29 -10.3275 2.00000
30 -10.0317 2.00000
31 -10.0093 2.00000
32 -9.9061 2.00000
33 -9.8180 2.00000
34 -9.6127 2.00000
35 -9.1047 2.00000
36 -8.6134 2.00000
37 -8.4814 2.00000
38 -6.5344 2.00100
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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
19.907 27.783 0.003 0.006 -0.001 0.007 0.010 -0.001
27.783 38.781 0.005 0.008 -0.001 0.009 0.014 -0.002
0.003 0.005 4.388 -0.001 0.002 8.188 -0.002 0.003
0.006 0.008 -0.001 4.390 0.001 -0.002 8.192 0.001
-0.001 -0.001 0.002 0.001 4.390 0.003 0.001 8.192
0.007 0.009 8.188 -0.002 0.003 15.290 -0.003 0.006
0.010 0.014 -0.002 8.192 0.001 -0.003 15.296 0.003
-0.001 -0.002 0.003 0.001 8.192 0.006 0.003 15.297
total augmentation occupancy for first ion, spin component: 1
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1.009 -0.709 5.531 -0.249 0.849 -1.806 0.113 -0.377
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0.384 -0.245 -0.377 -0.088 -2.008 0.159 0.035 0.710
------------------------ 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 -505.81678 3384.58144 -1124.47061 186.96656 35.96412 -291.51099
Hartree 1446.98487 5061.60204 865.27744 102.66395 -3.64256 -219.45152
E(xc) -408.13036 -408.51885 -408.51191 0.33842 0.12992 -0.12102
Local -2025.09288 -9544.54283 -827.64093 -268.62907 -15.97960 500.99948
n-local -306.34415 -305.53950 -303.75229 1.45699 4.34911 -2.34996
augment 150.34476 152.72419 150.30977 -2.52744 -2.21456 1.38656
Kinetic 1611.70955 1632.58285 1617.90807 -19.76241 -20.86941 11.36445
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2663656 -7.0320263 -10.8018286 0.5070159 -2.2629841 0.3170137
in kB -26.0616023 -11.2665532 -17.3064449 0.8123294 -3.6257018 0.5079121
external PRESSURE = -18.2115334 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
-----------------------------------------------------------------------------------------------
0.230E+02 -.227E+02 -.154E+02 -.232E+02 0.220E+02 0.141E+02 0.596E-01 0.897E+00 0.621E+00 0.283E-04 0.116E-04 -.136E-04
-.196E+02 0.177E+02 -.241E+02 0.155E+02 -.216E+02 0.241E+02 0.947E+01 0.405E+01 -.156E+01 0.122E-04 0.309E-04 -.373E-04
-.204E+02 0.276E+02 -.181E+03 0.165E+02 -.435E+02 0.212E+03 0.491E+01 0.144E+02 -.327E+02 -.243E-03 -.372E-04 0.192E-03
0.650E+02 -.195E+03 0.340E+03 -.661E+02 0.222E+03 -.383E+03 0.110E+01 -.268E+02 0.431E+02 0.171E-03 -.431E-04 -.205E-03
-.120E+03 -.158E+03 -.328E+03 0.139E+03 0.187E+03 0.367E+03 -.192E+02 -.287E+02 -.385E+02 0.141E-03 -.946E-04 -.228E-04
0.396E+03 0.145E+02 -.108E+03 -.443E+03 -.321E+02 0.120E+03 0.471E+02 0.175E+02 -.118E+02 0.200E-03 -.749E-04 -.549E-04
0.258E+03 -.957E+02 -.258E+03 -.287E+03 0.134E+03 0.284E+03 0.289E+02 -.368E+02 -.250E+02 0.646E-04 0.300E-03 -.663E-04
0.107E+03 0.216E+03 -.225E+03 -.116E+03 -.264E+03 0.252E+03 0.852E+01 0.455E+02 -.252E+02 0.147E-03 -.197E-03 -.209E-04
-.495E+03 -.132E+03 0.107E+03 0.536E+03 0.145E+03 -.123E+03 -.406E+02 -.125E+02 0.169E+02 0.262E-03 0.186E-03 -.130E-03
0.159E+03 0.104E+03 0.371E+03 -.172E+03 -.108E+03 -.421E+03 0.126E+02 0.444E+01 0.497E+02 0.135E-03 0.720E-04 -.184E-03
-.994E+00 0.139E+03 0.378E+03 -.199E+01 -.160E+03 -.405E+03 0.220E+01 0.228E+02 0.287E+02 -.502E-04 0.196E-04 -.298E-03
-.367E+03 0.808E+02 -.604E+02 0.402E+03 -.797E+02 0.600E+02 -.390E+02 -.841E+00 0.583E+00 0.157E-03 0.891E-04 -.113E-03
-----------------------------------------------------------------------------------------------
-.159E+02 -.394E+01 -.473E+01 -.114E-12 -.995E-13 -.128E-12 0.158E+02 0.394E+01 0.473E+01 0.103E-02 0.262E-03 -.954E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.24679 7.77945 5.28777 -0.173917 0.179889 -0.708548
3.19498 3.01991 5.48014 5.341121 0.181939 -1.512305
4.30715 6.33251 5.14575 1.026158 -1.469565 -1.378530
3.20607 8.62282 3.95227 -0.040883 0.111184 0.001833
3.84480 8.63693 6.46786 0.087906 -0.136340 0.020638
1.81562 7.24492 5.65137 -0.280799 -0.108965 0.117868
2.38726 4.11612 6.19881 -0.430354 1.382685 0.672409
2.92114 1.70221 6.20592 -0.520363 -2.008255 1.106965
5.51875 6.86779 4.63594 0.143113 0.461751 0.597243
2.78373 2.89013 3.97449 -0.243034 0.077467 -0.457602
4.02816 5.41055 3.98220 -0.791539 1.121871 1.363682
4.98958 3.10417 5.49020 -4.117409 0.206339 0.176346
-----------------------------------------------------------------------------------
total drift: -0.010565 -0.003509 -0.000119
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.5457401405 eV
energy without entropy= -62.5573365444 energy(sigma->0) = -62.54960561
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.636 0.954 0.502 2.093
2 0.615 0.944 0.545 2.104
3 1.054 1.837 0.033 2.924
4 1.476 3.746 0.006 5.228
5 1.476 3.745 0.006 5.228
6 1.476 3.750 0.006 5.232
7 1.475 3.765 0.007 5.247
8 1.474 3.776 0.007 5.257
9 1.495 3.642 0.011 5.148
10 1.475 3.755 0.006 5.237
11 1.497 3.617 0.007 5.121
12 1.478 3.682 0.003 5.163
--------------------------------------------------
tot 15.63 37.21 1.14 53.98
total amount of memory used by VASP MPI-rank0 241669. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1621. 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): 183.338
User time (sec): 182.398
System time (sec): 0.940
Elapsed time (sec): 183.541
Maximum memory used (kb): 905932.
Average memory used (kb): N/A
Minor page faults: 144060
Major page faults: 0
Voluntary context switches: 3057