./iterations/neb0_image07_iter63_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 02:31:27
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 0.308 0.762 0.533- 6 1.57 4 1.58 5 1.58 3 1.90
2 0.347 0.337 0.521- 10 1.60 8 1.60 7 1.63 12 1.67 11 2.03
3 0.422 0.610 0.536- 9 1.38 11 1.62 1 1.90
4 0.315 0.840 0.396- 1 1.58
5 0.377 0.845 0.649- 1 1.58
6 0.158 0.736 0.572- 1 1.57
7 0.246 0.448 0.585- 2 1.63
8 0.339 0.233 0.642- 2 1.60
9 0.540 0.667 0.492- 3 1.38
10 0.261 0.279 0.400- 2 1.60
11 0.401 0.502 0.416- 3 1.62 2 2.03
12 0.512 0.316 0.505- 2 1.67
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)
0.307565740 0.761765790 0.533376750
0.347072410 0.336681550 0.521446930
0.421552470 0.609671280 0.535535400
0.315106410 0.839654340 0.395690120
0.376967830 0.844610090 0.649148470
0.157690920 0.735784610 0.571896660
0.245905450 0.448108710 0.585151160
0.339138010 0.232530910 0.642329760
0.539780540 0.666989560 0.492368360
0.260834500 0.279463910 0.399784070
0.400675960 0.501936240 0.415981060
0.512113510 0.315554790 0.504562030
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)
0.30756574 0.76176579 0.53337675
0.34707241 0.33668155 0.52144693
0.42155247 0.60967128 0.53553540
0.31510641 0.83965434 0.39569012
0.37696783 0.84461009 0.64914847
0.15769092 0.73578461 0.57189666
0.24590545 0.44810871 0.58515116
0.33913801 0.23253091 0.64232976
0.53978054 0.66698956 0.49236836
0.26083450 0.27946391 0.39978407
0.40067596 0.50193624 0.41598106
0.51211351 0.31555479 0.50456203
position of ions in cartesian coordinates (Angst):
3.07565740 7.61765790 5.33376750
3.47072410 3.36681550 5.21446930
4.21552470 6.09671280 5.35535400
3.15106410 8.39654340 3.95690120
3.76967830 8.44610090 6.49148470
1.57690920 7.35784610 5.71896660
2.45905450 4.48108710 5.85151160
3.39138010 2.32530910 6.42329760
5.39780540 6.66989560 4.92368360
2.60834500 2.79463910 3.99784070
4.00675960 5.01936240 4.15981060
5.12113510 3.15554790 5.04562030
--------------------------------------------------------------------------------------------------------
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 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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 2269
Maximum index for augmentation-charges 4063 (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 : 920
total energy-change (2. order) : 0.7900391E+03 (-0.2598028E+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 = 1988.59546555
-Hartree energ DENC = -7488.94849250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53505992
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02429479
eigenvalues EBANDS = -457.98104825
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.03914816 eV
energy without entropy = 790.01485337 energy(sigma->0) = 790.03104990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6892841E+03 (-0.6722694E+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 = 1988.59546555
-Hartree energ DENC = -7488.94849250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53505992
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00168186
eigenvalues EBANDS = -1147.24257961
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.75500388 eV
energy without entropy = 100.75332202 energy(sigma->0) = 100.75444326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) :-0.1633170E+03 (-0.1628741E+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 = 1988.59546555
-Hartree energ DENC = -7488.94849250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53505992
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01087063
eigenvalues EBANDS = -1310.56880664
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.56203438 eV
energy without entropy = -62.57290501 energy(sigma->0) = -62.56565793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4750202E+01 (-0.4725942E+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 = 1988.59546555
-Hartree energ DENC = -7488.94849250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53505992
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159849
eigenvalues EBANDS = -1315.31973605
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.31223594 eV
energy without entropy = -67.32383443 energy(sigma->0) = -67.31610210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5479674E-01 (-0.5468738E-01)
number of electron 76.0000013 magnetization
augmentation part 12.0525303 magnetization
Broyden mixing:
rms(total) = 0.19155E+01 rms(broyden)= 0.19114E+01
rms(prec ) = 0.22371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7488.94849250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.53505992
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1315.37453073
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.36703268 eV
energy without entropy = -67.37862911 energy(sigma->0) = -67.37089815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.5038435E+01 (-0.1960146E+01)
number of electron 76.0000013 magnetization
augmentation part 11.1911964 magnetization
Broyden mixing:
rms(total) = 0.10340E+01 rms(broyden)= 0.10332E+01
rms(prec ) = 0.10957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
1.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7586.14593985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09977118
PAW double counting = 6457.51460813 -6472.24449195
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1216.89211082
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.32859741 eV
energy without entropy = -62.34019399 energy(sigma->0) = -62.33246293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2019349E+00 (-0.1433202E+00)
number of electron 76.0000014 magnetization
augmentation part 11.1768307 magnetization
Broyden mixing:
rms(total) = 0.40633E+00 rms(broyden)= 0.40626E+00
rms(prec ) = 0.45339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
1.0601 1.5135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7594.20995298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77127945
PAW double counting = 7706.22056504 -7719.49281399
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1210.75530586
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.12666247 eV
energy without entropy = -62.13825900 energy(sigma->0) = -62.13052798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.5483329E-01 (-0.1421154E-01)
number of electron 76.0000013 magnetization
augmentation part 11.1717273 magnetization
Broyden mixing:
rms(total) = 0.15883E+00 rms(broyden)= 0.15877E+00
rms(prec ) = 0.18844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
2.2065 0.9466 1.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7599.42737889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17176921
PAW double counting = 8355.79421966 -8368.29354624
entropy T*S EENTRO = 0.01159652
eigenvalues EBANDS = -1206.65645878
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.07182918 eV
energy without entropy = -62.08342569 energy(sigma->0) = -62.07569468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1382343E-01 (-0.3841840E-02)
number of electron 76.0000013 magnetization
augmentation part 11.1725836 magnetization
Broyden mixing:
rms(total) = 0.38463E-01 rms(broyden)= 0.38413E-01
rms(prec ) = 0.65428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
2.3811 1.2626 1.1022 0.8485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7602.78371342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.43938391
PAW double counting = 8705.86778365 -8717.93456156
entropy T*S EENTRO = 0.01159653
eigenvalues EBANDS = -1203.98646419
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05800575 eV
energy without entropy = -62.06960227 energy(sigma->0) = -62.06187125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.3993531E-02 (-0.1277303E-02)
number of electron 76.0000013 magnetization
augmentation part 11.1670957 magnetization
Broyden mixing:
rms(total) = 0.23586E-01 rms(broyden)= 0.23570E-01
rms(prec ) = 0.43008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4070
2.4498 1.8019 0.9594 0.9594 0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7604.29311403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53536455
PAW double counting = 8739.36454303 -8751.37141136
entropy T*S EENTRO = 0.01159653
eigenvalues EBANDS = -1202.62896028
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05401222 eV
energy without entropy = -62.06560875 energy(sigma->0) = -62.05787773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7335263E-03 (-0.3048090E-03)
number of electron 76.0000013 magnetization
augmentation part 11.1682710 magnetization
Broyden mixing:
rms(total) = 0.99119E-02 rms(broyden)= 0.98925E-02
rms(prec ) = 0.26349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
2.5550 2.1330 0.8948 1.0896 1.0393 1.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7604.58763774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54476859
PAW double counting = 8703.41009852 -8715.40047701
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1202.35959695
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05327869 eV
energy without entropy = -62.06487525 energy(sigma->0) = -62.05714421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 974
total energy-change (2. order) :-0.1564617E-02 (-0.1981145E-03)
number of electron 76.0000013 magnetization
augmentation part 11.1682377 magnetization
Broyden mixing:
rms(total) = 0.75903E-02 rms(broyden)= 0.75846E-02
rms(prec ) = 0.16877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
2.8689 2.3197 1.4802 0.9529 0.9529 0.9109 0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7604.69514198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.54668646
PAW double counting = 8681.67460942 -8693.67116747
entropy T*S EENTRO = 0.01159675
eigenvalues EBANDS = -1202.24939581
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05484331 eV
energy without entropy = -62.06644005 energy(sigma->0) = -62.05870889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.2532561E-02 (-0.1101153E-03)
number of electron 76.0000013 magnetization
augmentation part 11.1682066 magnetization
Broyden mixing:
rms(total) = 0.71060E-02 rms(broyden)= 0.70922E-02
rms(prec ) = 0.11097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6115
3.7074 2.4470 1.9016 1.0610 1.0610 0.9395 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7604.60771522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53813610
PAW double counting = 8677.44633743 -8689.44860118
entropy T*S EENTRO = 0.01159733
eigenvalues EBANDS = -1202.32509966
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05737587 eV
energy without entropy = -62.06897319 energy(sigma->0) = -62.06124164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2088491E-02 (-0.5559691E-04)
number of electron 76.0000013 magnetization
augmentation part 11.1675400 magnetization
Broyden mixing:
rms(total) = 0.36095E-02 rms(broyden)= 0.36075E-02
rms(prec ) = 0.62887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6165
4.0539 2.4254 2.2239 1.0786 1.0786 0.9985 0.8912 0.8990 0.8990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7604.56669271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53508065
PAW double counting = 8685.81021902 -8697.81566642
entropy T*S EENTRO = 0.01159794
eigenvalues EBANDS = -1202.36197218
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05946436 eV
energy without entropy = -62.07106230 energy(sigma->0) = -62.06333034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1469971E-02 (-0.1674402E-04)
number of electron 76.0000013 magnetization
augmentation part 11.1679305 magnetization
Broyden mixing:
rms(total) = 0.17902E-02 rms(broyden)= 0.17892E-02
rms(prec ) = 0.35828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
4.9365 2.6224 2.2885 1.2438 1.2438 1.0660 1.0660 0.9061 0.8811 0.8811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7604.47068312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52882212
PAW double counting = 8696.00142319 -8708.00324299
entropy T*S EENTRO = 0.01159793
eigenvalues EBANDS = -1202.45682080
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.06093433 eV
energy without entropy = -62.07253226 energy(sigma->0) = -62.06480031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.5989663E-03 (-0.3134612E-05)
number of electron 76.0000013 magnetization
augmentation part 11.1678898 magnetization
Broyden mixing:
rms(total) = 0.12737E-02 rms(broyden)= 0.12734E-02
rms(prec ) = 0.23692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
6.2671 3.0127 2.3995 2.0323 0.9364 1.0209 1.0209 1.0284 1.0284 0.9111
0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7604.46610756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52779686
PAW double counting = 8696.77711697 -8708.78010822
entropy T*S EENTRO = 0.01159798
eigenvalues EBANDS = -1202.45979866
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.06153330 eV
energy without entropy = -62.07313128 energy(sigma->0) = -62.06539929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5453573E-03 (-0.4248966E-05)
number of electron 76.0000013 magnetization
augmentation part 11.1679574 magnetization
Broyden mixing:
rms(total) = 0.85013E-03 rms(broyden)= 0.84987E-03
rms(prec ) = 0.12180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9157
6.8635 3.2140 2.4409 2.1981 1.2167 1.2167 1.1333 0.9162 0.9314 0.9314
0.9629 0.9629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7604.45727983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52706974
PAW double counting = 8696.98566984 -8708.98873717
entropy T*S EENTRO = 0.01159793
eigenvalues EBANDS = -1202.46836850
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.06207865 eV
energy without entropy = -62.07367658 energy(sigma->0) = -62.06594463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1867726E-03 (-0.9126886E-06)
number of electron 76.0000013 magnetization
augmentation part 11.1678905 magnetization
Broyden mixing:
rms(total) = 0.29936E-03 rms(broyden)= 0.29916E-03
rms(prec ) = 0.48935E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9713
7.2776 3.6924 2.6281 2.3029 1.8905 1.1163 1.0453 1.0453 0.9289 0.9289
0.9105 0.9299 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7604.46157066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52773644
PAW double counting = 8695.15955687 -8707.16356498
entropy T*S EENTRO = 0.01159790
eigenvalues EBANDS = -1202.46399035
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.06226543 eV
energy without entropy = -62.07386333 energy(sigma->0) = -62.06613139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 611
total energy-change (2. order) :-0.5970362E-04 (-0.3414398E-06)
number of electron 76.0000013 magnetization
augmentation part 11.1678979 magnetization
Broyden mixing:
rms(total) = 0.16599E-03 rms(broyden)= 0.16593E-03
rms(prec ) = 0.25066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0512
7.9238 4.2475 2.6807 2.4301 2.0010 1.3160 1.3160 1.0649 1.0649 0.9535
0.9535 0.9134 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7604.45883870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52774903
PAW double counting = 8694.58709898 -8706.59105876
entropy T*S EENTRO = 0.01159788
eigenvalues EBANDS = -1202.46684290
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.06232513 eV
energy without entropy = -62.07392301 energy(sigma->0) = -62.06619109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2641962E-04 (-0.1365744E-06)
number of electron 76.0000013 magnetization
augmentation part 11.1679098 magnetization
Broyden mixing:
rms(total) = 0.10836E-03 rms(broyden)= 0.10826E-03
rms(prec ) = 0.14853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0294
8.0552 4.4445 2.8954 2.4375 2.1396 1.6438 1.0715 1.0715 1.1111 0.9418
0.9418 0.9757 0.8952 0.9084 0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7604.45631407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52764851
PAW double counting = 8694.57434417 -8706.57815192
entropy T*S EENTRO = 0.01159788
eigenvalues EBANDS = -1202.46944546
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.06235155 eV
energy without entropy = -62.07394943 energy(sigma->0) = -62.06621751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 534
total energy-change (2. order) :-0.8841616E-05 (-0.3770815E-07)
number of electron 76.0000013 magnetization
augmentation part 11.1679098 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1988.59546555
-Hartree energ DENC = -7604.45586925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52765957
PAW double counting = 8694.64309872 -8706.64686183
entropy T*S EENTRO = 0.01159789
eigenvalues EBANDS = -1202.46995483
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.06236039 eV
energy without entropy = -62.07395828 energy(sigma->0) = -62.06622635
--------------------------------------------------------------------------------------------------------
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 -96.7647 2 -95.5390 3 -77.9316 4 -86.4698 5 -86.4900
6 -86.5822 7 -85.0066 8 -84.4502 9 -87.7636 10 -85.1305
11 -87.0694 12 -84.5204
E-fermi : -7.3262 XC(G=0): -2.1559 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.7562 2.00000
2 -31.1684 2.00000
3 -30.6058 2.00000
4 -30.4966 2.00000
5 -30.4368 2.00000
6 -29.5807 2.00000
7 -28.9635 2.00000
8 -28.7232 2.00000
9 -28.1717 2.00000
10 -20.9485 2.00000
11 -15.1698 2.00000
12 -14.6018 2.00000
13 -13.9055 2.00000
14 -13.6602 2.00000
15 -12.9672 2.00000
16 -12.7398 2.00000
17 -12.6172 2.00000
18 -11.7555 2.00000
19 -11.6941 2.00000
20 -11.4842 2.00000
21 -11.4624 2.00000
22 -11.3778 2.00000
23 -11.3180 2.00000
24 -11.0013 2.00000
25 -10.8752 2.00000
26 -10.7068 2.00000
27 -10.6165 2.00000
28 -10.3072 2.00000
29 -10.2205 2.00000
30 -10.0592 2.00000
31 -9.7989 2.00000
32 -9.5879 2.00000
33 -9.4346 2.00000
34 -8.9851 2.00000
35 -8.8581 2.00000
36 -8.5857 2.00000
37 -8.0642 2.00000
38 -7.4927 1.99582
39 -4.8347 -0.00000
40 -1.8061 0.00000
41 -1.2455 0.00000
42 0.0973 0.00000
43 0.7139 0.00000
44 1.1116 0.00000
45 1.3132 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.7573 2.00000
2 -31.1700 2.00000
3 -30.6072 2.00000
4 -30.4977 2.00000
5 -30.4381 2.00000
6 -29.5818 2.00000
7 -28.9652 2.00000
8 -28.7242 2.00000
9 -28.1734 2.00000
10 -20.9490 2.00000
11 -15.1705 2.00000
12 -14.6027 2.00000
13 -13.9065 2.00000
14 -13.6610 2.00000
15 -12.9682 2.00000
16 -12.7407 2.00000
17 -12.6183 2.00000
18 -11.7565 2.00000
19 -11.6950 2.00000
20 -11.4854 2.00000
21 -11.4636 2.00000
22 -11.3792 2.00000
23 -11.3196 2.00000
24 -11.0028 2.00000
25 -10.8767 2.00000
26 -10.7082 2.00000
27 -10.6178 2.00000
28 -10.3086 2.00000
29 -10.2217 2.00000
30 -10.0605 2.00000
31 -9.7999 2.00000
32 -9.5897 2.00000
33 -9.4355 2.00000
34 -8.9861 2.00000
35 -8.8595 2.00000
36 -8.5874 2.00000
37 -8.0657 2.00000
38 -7.4946 2.00003
39 -4.8365 -0.00000
40 -1.8223 0.00000
41 -1.2158 0.00000
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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
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27.865 38.895 -0.007 0.002 0.001 -0.013 0.003 0.002
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0.001 0.001 0.002 0.000 4.396 0.003 0.001 8.203
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0.001 0.002 0.003 0.001 8.203 0.006 0.001 15.319
total augmentation occupancy for first ion, spin component: 1
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0.407 -0.252 -0.334 -0.040 -2.079 0.138 0.015 0.742
------------------------ 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 -99.26621 3284.72570 -1196.86886 130.25262 7.85537 -249.98018
Hartree 1755.27779 4997.82357 851.34935 55.84498 7.48192 -185.93702
E(xc) -407.85072 -407.95355 -408.35624 0.31783 -0.09682 -0.27110
Local -2732.93762 -9380.55204 -746.91359 -164.69501 -1.64525 427.83879
n-local -304.20007 -309.58739 -304.94820 1.14799 4.79430 -0.40522
augment 149.79219 152.60380 151.19445 -2.33073 -2.04169 0.93054
Kinetic 1605.28182 1630.80664 1623.27401 -17.77139 -18.91339 7.33874
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.8241775 -12.0546196 -11.1904469 2.7662899 -2.5655733 -0.4854369
in kB -22.1487839 -19.3136383 -17.9290803 4.4320870 -4.1105034 -0.7777561
external PRESSURE = -19.7971675 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
-----------------------------------------------------------------------------------------------
0.345E+02 -.210E+02 -.320E+01 -.357E+02 0.240E+02 0.327E+01 0.136E+01 -.279E+01 -.432E+00 0.362E-04 -.794E-04 -.113E-03
-.113E+02 0.578E+02 -.637E+00 0.750E+01 -.651E+02 0.393E+01 0.457E+01 0.657E+01 -.283E+01 -.241E-05 0.301E-04 -.352E-05
-.474E+01 -.131E+02 -.173E+03 -.454E+01 -.425E+01 0.204E+03 0.948E+01 0.170E+02 -.316E+02 -.170E-03 -.103E-03 0.121E-03
0.464E+02 -.203E+03 0.345E+03 -.443E+02 0.228E+03 -.389E+03 -.206E+01 -.259E+02 0.442E+02 0.154E-03 0.917E-04 0.115E-03
-.112E+03 -.208E+03 -.321E+03 0.134E+03 0.235E+03 0.359E+03 -.218E+02 -.280E+02 -.375E+02 -.140E-03 -.128E-03 -.222E-03
0.403E+03 -.421E+02 -.105E+03 -.453E+03 0.337E+02 0.118E+03 0.504E+02 0.805E+01 -.131E+02 0.561E-03 -.115E-03 0.125E-05
0.338E+03 -.374E+02 -.238E+03 -.367E+03 0.635E+02 0.257E+03 0.296E+02 -.262E+02 -.180E+02 0.119E-03 0.293E-03 -.436E-04
0.355E+02 0.246E+03 -.336E+03 -.371E+02 -.276E+03 0.372E+03 0.131E+01 0.300E+02 -.356E+02 0.458E-04 -.125E-03 0.269E-03
-.501E+03 -.169E+03 0.785E+02 0.547E+03 0.186E+03 -.929E+02 -.452E+02 -.170E+02 0.143E+02 -.234E-04 0.115E-03 -.234E-04
0.239E+03 0.200E+03 0.330E+03 -.266E+03 -.218E+03 -.366E+03 0.275E+02 0.175E+02 0.358E+02 -.249E-04 0.571E-04 -.194E-03
-.552E+02 0.247E+02 0.411E+03 0.586E+02 -.297E+02 -.438E+03 -.375E+01 0.664E+01 0.269E+02 -.820E-04 0.245E-03 0.113E-03
-.420E+03 0.170E+03 0.286E+02 0.461E+03 -.177E+03 -.319E+02 -.426E+02 0.738E+01 0.314E+01 0.577E-05 0.129E-03 -.164E-04
-----------------------------------------------------------------------------------------------
-.881E+01 0.663E+01 0.147E+02 -.171E-12 0.568E-13 -.497E-13 0.882E+01 -.664E+01 -.148E+02 0.479E-03 0.411E-03 0.254E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07566 7.61766 5.33377 0.204981 0.200073 -0.361434
3.47072 3.36682 5.21447 0.788277 -0.688479 0.460550
4.21552 6.09671 5.35535 0.201693 -0.327311 -0.419968
3.15106 8.39654 3.95690 0.079425 -0.268550 0.145275
3.76968 8.44610 6.49148 0.023898 -0.262744 -0.142782
1.57691 7.35785 5.71897 -0.019849 -0.366370 -0.026387
2.45905 4.48109 5.85151 0.364671 -0.136928 0.090412
3.39138 2.32531 6.42330 -0.375804 -0.415781 0.241024
5.39781 6.66990 4.92368 0.147407 0.154321 -0.047832
2.60835 2.79464 3.99784 0.551288 0.000744 -0.122258
4.00676 5.01936 4.15981 -0.373788 1.655375 0.283497
5.12114 3.15555 5.04562 -1.592198 0.455650 -0.100096
-----------------------------------------------------------------------------------
total drift: 0.013915 -0.003032 -0.006252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.0623603906 eV
energy without entropy= -62.0739582790 energy(sigma->0) = -62.06622635
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.921 0.475 2.026
2 0.593 0.880 0.489 1.961
3 1.090 1.760 0.032 2.882
4 1.477 3.740 0.006 5.223
5 1.477 3.739 0.006 5.223
6 1.478 3.743 0.007 5.228
7 1.474 3.750 0.005 5.229
8 1.473 3.758 0.006 5.237
9 1.496 3.642 0.013 5.151
10 1.474 3.748 0.006 5.228
11 1.496 3.629 0.005 5.131
12 1.476 3.726 0.005 5.207
--------------------------------------------------
tot 15.63 37.04 1.05 53.73
total amount of memory used by VASP MPI-rank0 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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): 180.711
User time (sec): 179.855
System time (sec): 0.856
Elapsed time (sec): 180.875
Maximum memory used (kb): 910960.
Average memory used (kb): N/A
Minor page faults: 173151
Major page faults: 0
Voluntary context switches: 2497