./iterations/neb0_image07_iter89_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 04:01:51
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 0.310 0.763 0.536- 4 1.56 6 1.58 5 1.58 3 1.89
2 0.345 0.335 0.519- 8 1.59 10 1.59 7 1.64 12 1.65 11 2.09
3 0.425 0.612 0.541- 9 1.39 11 1.60 1 1.89
4 0.320 0.830 0.396- 1 1.56
5 0.372 0.853 0.650- 1 1.58
6 0.161 0.728 0.573- 1 1.58
7 0.241 0.447 0.576- 2 1.64
8 0.342 0.238 0.645- 2 1.59
9 0.541 0.673 0.496- 3 1.39
10 0.260 0.270 0.401- 2 1.59
11 0.401 0.510 0.420- 3 1.60 2 2.09
12 0.507 0.313 0.494- 2 1.65
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)
0.310128980 0.762774860 0.536379550
0.345282340 0.334520510 0.518770190
0.424726580 0.612359170 0.540736960
0.319794530 0.830037330 0.395552850
0.371610490 0.853363740 0.650070040
0.160953090 0.728236300 0.573308870
0.240655130 0.447030500 0.575900860
0.341827820 0.237943770 0.645255940
0.541363040 0.672820900 0.496193470
0.260012670 0.269954100 0.400733120
0.400725670 0.510230920 0.420112430
0.507323400 0.313479690 0.494256490
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)
0.31012898 0.76277486 0.53637955
0.34528234 0.33452051 0.51877019
0.42472658 0.61235917 0.54073696
0.31979453 0.83003733 0.39555285
0.37161049 0.85336374 0.65007004
0.16095309 0.72823630 0.57330887
0.24065513 0.44703050 0.57590086
0.34182782 0.23794377 0.64525594
0.54136304 0.67282090 0.49619347
0.26001267 0.26995410 0.40073312
0.40072567 0.51023092 0.42011243
0.50732340 0.31347969 0.49425649
position of ions in cartesian coordinates (Angst):
3.10128980 7.62774860 5.36379550
3.45282340 3.34520510 5.18770190
4.24726580 6.12359170 5.40736960
3.19794530 8.30037330 3.95552850
3.71610490 8.53363740 6.50070040
1.60953090 7.28236300 5.73308870
2.40655130 4.47030500 5.75900860
3.41827820 2.37943770 6.45255940
5.41363040 6.72820900 4.96193470
2.60012670 2.69954100 4.00733120
4.00725670 5.10230920 4.20112430
5.07323400 3.13479690 4.94256490
--------------------------------------------------------------------------------------------------------
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 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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 2270
Maximum index for augmentation-charges 4072 (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) : 0.7907963E+03 (-0.2599643E+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 = 2004.16924145
-Hartree energ DENC = -7502.50524682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60568309
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01948186
eigenvalues EBANDS = -459.30673010
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.79629814 eV
energy without entropy = 790.77681628 energy(sigma->0) = 790.78980419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6900806E+03 (-0.6732866E+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 = 2004.16924145
-Hartree energ DENC = -7502.50524682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60568309
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00213030
eigenvalues EBANDS = -1149.37000674
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.71566994 eV
energy without entropy = 100.71353964 energy(sigma->0) = 100.71495984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1634406E+03 (-0.1629595E+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 = 2004.16924145
-Hartree energ DENC = -7502.50524682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60568309
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01246956
eigenvalues EBANDS = -1312.82090893
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.72489299 eV
energy without entropy = -62.73736255 energy(sigma->0) = -62.72904951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4644085E+01 (-0.4621347E+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 = 2004.16924145
-Hartree energ DENC = -7502.50524682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60568309
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159682
eigenvalues EBANDS = -1317.46412150
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.36897829 eV
energy without entropy = -67.38057512 energy(sigma->0) = -67.37284390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.5276468E-01 (-0.5267701E-01)
number of electron 76.0000357 magnetization
augmentation part 12.0577492 magnetization
Broyden mixing:
rms(total) = 0.19344E+01 rms(broyden)= 0.19303E+01
rms(prec ) = 0.22495E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7502.50524682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.60568309
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159649
eigenvalues EBANDS = -1317.51688585
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.42174297 eV
energy without entropy = -67.43333946 energy(sigma->0) = -67.42560847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.4991324E+01 (-0.1947839E+01)
number of electron 76.0000335 magnetization
augmentation part 11.2025207 magnetization
Broyden mixing:
rms(total) = 0.10481E+01 rms(broyden)= 0.10473E+01
rms(prec ) = 0.11077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
1.2211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7600.16310133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18803153
PAW double counting = 6484.90151112 -6499.64763792
entropy T*S EENTRO = 0.01159662
eigenvalues EBANDS = -1218.62256434
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.43041907 eV
energy without entropy = -62.44201569 energy(sigma->0) = -62.43428461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1951529E+00 (-0.1341777E+00)
number of electron 76.0000338 magnetization
augmentation part 11.1838921 magnetization
Broyden mixing:
rms(total) = 0.40529E+00 rms(broyden)= 0.40523E+00
rms(prec ) = 0.44999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
1.0650 1.5251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7609.15229017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91281855
PAW double counting = 7793.83027685 -7807.13860315
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1211.60081009
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.23526618 eV
energy without entropy = -62.24686277 energy(sigma->0) = -62.23913171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.4827476E-01 (-0.1295293E-01)
number of electron 76.0000336 magnetization
augmentation part 11.1811175 magnetization
Broyden mixing:
rms(total) = 0.15530E+00 rms(broyden)= 0.15527E+00
rms(prec ) = 0.18317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
2.2449 0.9761 1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7614.55214460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31790869
PAW double counting = 8465.59700772 -8478.13382672
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1207.32927832
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18699142 eV
energy without entropy = -62.19858799 energy(sigma->0) = -62.19085694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1112342E-01 (-0.3351024E-02)
number of electron 76.0000336 magnetization
augmentation part 11.1808460 magnetization
Broyden mixing:
rms(total) = 0.36528E-01 rms(broyden)= 0.36489E-01
rms(prec ) = 0.61163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
2.3969 1.3122 0.8742 1.0855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7618.29956276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60312341
PAW double counting = 8832.31920012 -8844.43048251
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1204.28148806
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.17586800 eV
energy without entropy = -62.18746457 energy(sigma->0) = -62.17973352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3212617E-02 (-0.1084330E-02)
number of electron 76.0000336 magnetization
augmentation part 11.1759552 magnetization
Broyden mixing:
rms(total) = 0.22495E-01 rms(broyden)= 0.22482E-01
rms(prec ) = 0.40390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
2.4538 1.8277 0.9682 0.9682 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7619.76140297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69009775
PAW double counting = 8855.85405231 -8867.91561421
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1202.95313008
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.17265538 eV
energy without entropy = -62.18425196 energy(sigma->0) = -62.17652091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.3543412E-03 (-0.2744706E-03)
number of electron 76.0000336 magnetization
augmentation part 11.1770555 magnetization
Broyden mixing:
rms(total) = 0.93035E-02 rms(broyden)= 0.92865E-02
rms(prec ) = 0.24650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.5601 2.0952 0.9169 1.0945 1.0610 1.0610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7620.08300705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69752730
PAW double counting = 8817.90951286 -8829.95792237
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.65175360
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.17230104 eV
energy without entropy = -62.18389762 energy(sigma->0) = -62.17616657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1536160E-02 (-0.1723861E-03)
number of electron 76.0000336 magnetization
augmentation part 11.1770498 magnetization
Broyden mixing:
rms(total) = 0.70925E-02 rms(broyden)= 0.70875E-02
rms(prec ) = 0.15908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
2.8698 2.3325 1.5321 0.9608 0.9608 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7620.26524897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.70109603
PAW double counting = 8798.71756600 -8810.77055716
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.47003493
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.17383720 eV
energy without entropy = -62.18543379 energy(sigma->0) = -62.17770273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.2376749E-02 (-0.9585118E-04)
number of electron 76.0000336 magnetization
augmentation part 11.1770309 magnetization
Broyden mixing:
rms(total) = 0.67347E-02 rms(broyden)= 0.67231E-02
rms(prec ) = 0.10414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
3.6741 2.4508 1.8686 1.0840 1.0840 0.9544 0.9028 0.9028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7620.24268773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69372624
PAW double counting = 8793.30462894 -8805.36353621
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.48168702
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.17621395 eV
energy without entropy = -62.18781054 energy(sigma->0) = -62.18007948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.1874348E-02 (-0.5492550E-04)
number of electron 76.0000336 magnetization
augmentation part 11.1763806 magnetization
Broyden mixing:
rms(total) = 0.36939E-02 rms(broyden)= 0.36920E-02
rms(prec ) = 0.61544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5720
3.9419 2.4563 2.1025 1.0789 1.0789 0.9596 0.9233 0.9233 0.6828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7620.23672213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69180703
PAW double counting = 8801.53057763 -8813.59197184
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.48512082
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.17808830 eV
energy without entropy = -62.18968489 energy(sigma->0) = -62.18195383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1166019E-02 (-0.1181680E-04)
number of electron 76.0000336 magnetization
augmentation part 11.1766398 magnetization
Broyden mixing:
rms(total) = 0.16842E-02 rms(broyden)= 0.16833E-02
rms(prec ) = 0.36499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6966
4.8496 2.5980 2.2875 1.1812 1.1812 1.0851 1.0851 0.9260 0.8861 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7620.17031185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68723933
PAW double counting = 8810.40654516 -8822.46532171
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.55074707
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.17925431 eV
energy without entropy = -62.19085091 energy(sigma->0) = -62.18311985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.7264834E-03 (-0.4588981E-05)
number of electron 76.0000336 magnetization
augmentation part 11.1766948 magnetization
Broyden mixing:
rms(total) = 0.12847E-02 rms(broyden)= 0.12842E-02
rms(prec ) = 0.23542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8515
6.1156 2.9535 2.3426 2.0955 1.0890 1.0890 0.9340 0.9877 0.9877 0.8861
0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7620.14907249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68496958
PAW double counting = 8812.83450641 -8824.89355383
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.57017231
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.17998080 eV
energy without entropy = -62.19157739 energy(sigma->0) = -62.18384633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 747
total energy-change (2. order) :-0.5359988E-03 (-0.3882443E-05)
number of electron 76.0000336 magnetization
augmentation part 11.1768200 magnetization
Broyden mixing:
rms(total) = 0.82371E-03 rms(broyden)= 0.82351E-03
rms(prec ) = 0.12006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9118
6.8458 3.1570 2.4641 2.2107 1.2854 1.1717 1.1717 0.9154 0.9582 0.9582
0.9019 0.9019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7620.13481198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68371946
PAW double counting = 8812.73402823 -8824.79303994
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.58375440
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18051680 eV
energy without entropy = -62.19211339 energy(sigma->0) = -62.18438233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1832820E-03 (-0.9801532E-06)
number of electron 76.0000336 magnetization
augmentation part 11.1766886 magnetization
Broyden mixing:
rms(total) = 0.36493E-03 rms(broyden)= 0.36474E-03
rms(prec ) = 0.54529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9448
7.1721 3.5826 2.5885 2.0439 2.0439 1.1457 1.0312 1.0312 0.9237 0.9726
0.9726 0.8874 0.8874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7620.14767201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68498036
PAW double counting = 8811.30341662 -8823.36346965
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.57129724
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18070008 eV
energy without entropy = -62.19229667 energy(sigma->0) = -62.18456561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5830434E-04 (-0.3308391E-06)
number of electron 76.0000336 magnetization
augmentation part 11.1767014 magnetization
Broyden mixing:
rms(total) = 0.16440E-03 rms(broyden)= 0.16433E-03
rms(prec ) = 0.26365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0337
7.8890 4.2355 2.6651 2.4017 1.9412 1.2720 1.1604 1.1604 1.0958 0.9224
0.9644 0.9644 0.8999 0.8999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7620.14141979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68481375
PAW double counting = 8810.80356830 -8822.86346564
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.57759683
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18075838 eV
energy without entropy = -62.19235497 energy(sigma->0) = -62.18462391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.2987872E-04 (-0.1916298E-06)
number of electron 76.0000336 magnetization
augmentation part 11.1767439 magnetization
Broyden mixing:
rms(total) = 0.14074E-03 rms(broyden)= 0.14062E-03
rms(prec ) = 0.18431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0394
8.1300 4.4800 2.8925 2.4763 1.9798 1.6969 1.1152 1.1152 1.1252 0.8919
0.8919 1.0129 0.9096 0.9371 0.9371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7620.13551729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68448870
PAW double counting = 8810.48666938 -8822.54637405
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.58339684
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18078826 eV
energy without entropy = -62.19238485 energy(sigma->0) = -62.18465379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1132389E-04 (-0.5149087E-07)
number of electron 76.0000336 magnetization
augmentation part 11.1767313 magnetization
Broyden mixing:
rms(total) = 0.48431E-04 rms(broyden)= 0.48376E-04
rms(prec ) = 0.70803E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0497
8.1989 4.7677 3.0528 2.4916 2.3247 1.8179 1.1388 1.1388 0.8948 0.8948
1.1688 0.9172 1.0414 1.0414 0.9524 0.9524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7620.13648821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68460261
PAW double counting = 8810.55126136 -8822.61100675
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.58251042
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18079959 eV
energy without entropy = -62.19239618 energy(sigma->0) = -62.18466512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.7171774E-05 (-0.3074645E-07)
number of electron 76.0000336 magnetization
augmentation part 11.1767313 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2004.16924145
-Hartree energ DENC = -7620.13587971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68462669
PAW double counting = 8810.67854277 -8822.73825670
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1202.58318164
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.18080676 eV
energy without entropy = -62.19240335 energy(sigma->0) = -62.18467229
--------------------------------------------------------------------------------------------------------
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 -96.6626 2 -95.5542 3 -77.7787 4 -86.5655 5 -86.5217
6 -86.4507 7 -84.9294 8 -84.5649 9 -87.6211 10 -85.1762
11 -86.9740 12 -84.6789
E-fermi : -7.2354 XC(G=0): -2.1588 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.6326 2.00000
2 -31.1834 2.00000
3 -30.5538 2.00000
4 -30.5250 2.00000
5 -30.4311 2.00000
6 -29.6445 2.00000
7 -28.9619 2.00000
8 -28.8120 2.00000
9 -28.3318 2.00000
10 -20.8451 2.00000
11 -15.0971 2.00000
12 -14.5424 2.00000
13 -13.8186 2.00000
14 -13.6028 2.00000
15 -12.9688 2.00000
16 -12.7354 2.00000
17 -12.6174 2.00000
18 -11.6994 2.00000
19 -11.6568 2.00000
20 -11.5036 2.00000
21 -11.4932 2.00000
22 -11.3425 2.00000
23 -11.3297 2.00000
24 -10.9786 2.00000
25 -10.8355 2.00000
26 -10.7559 2.00000
27 -10.5652 2.00000
28 -10.3307 2.00000
29 -10.2732 2.00000
30 -10.0951 2.00000
31 -9.8693 2.00000
32 -9.6101 2.00000
33 -9.4926 2.00000
34 -8.9903 2.00000
35 -8.8884 2.00000
36 -8.6639 2.00000
37 -8.1758 2.00000
38 -7.4018 1.99562
39 -4.5024 -0.00000
40 -1.6809 0.00000
41 -1.0921 0.00000
42 0.0939 0.00000
43 0.8370 0.00000
44 1.1493 0.00000
45 1.2915 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.6337 2.00000
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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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27.854 38.880 -0.001 0.002 0.002 -0.002 0.004 0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -105.35986 3310.89512 -1201.37077 135.06782 62.66790 -263.80433
Hartree 1757.94848 5024.16117 838.02079 54.59555 40.35749 -195.54036
E(xc) -408.06143 -408.16061 -408.54927 0.31943 -0.04513 -0.26735
Local -2731.40957 -9433.53970 -726.70515 -166.39616 -88.34542 451.20630
n-local -304.41753 -309.74705 -304.13928 1.54713 4.91118 -0.65669
augment 150.02505 152.67165 150.95020 -2.58956 -2.18273 0.97353
Kinetic 1608.01730 1631.79241 1621.90614 -20.10402 -20.46988 7.77691
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.1789315 -11.8483708 -9.8087010 2.4401885 -3.1066003 -0.3119884
in kB -21.1149854 -18.9831911 -15.7152784 3.9096147 -4.9773246 -0.4998607
external PRESSURE = -18.6044850 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
-----------------------------------------------------------------------------------------------
0.346E+02 -.301E+02 -.180E+02 -.356E+02 0.320E+02 0.174E+02 0.874E+00 -.242E+01 0.761E+00 -.268E-04 0.119E-03 0.411E-04
-.774E+01 0.507E+02 0.383E+01 0.435E+01 -.583E+02 -.572E+00 0.376E+01 0.724E+01 -.277E+01 -.277E-04 0.180E-04 0.158E-04
-.191E+02 -.101E+01 -.198E+03 0.108E+02 -.165E+02 0.229E+03 0.827E+01 0.171E+02 -.321E+02 -.225E-03 -.150E-03 0.134E-04
0.475E+02 -.205E+03 0.357E+03 -.444E+02 0.228E+03 -.405E+03 -.307E+01 -.228E+02 0.471E+02 0.591E-04 -.696E-05 -.830E-04
-.973E+02 -.215E+03 -.317E+03 0.117E+03 0.245E+03 0.354E+03 -.194E+02 -.306E+02 -.373E+02 0.411E-04 0.144E-03 0.196E-03
0.405E+03 -.402E+02 -.108E+03 -.454E+03 0.286E+02 0.120E+03 0.495E+02 0.114E+02 -.124E+02 0.118E-03 -.575E-04 -.250E-04
0.349E+03 -.306E+02 -.211E+03 -.379E+03 0.570E+02 0.227E+03 0.303E+02 -.267E+02 -.157E+02 -.632E-04 0.162E-03 -.135E-04
0.231E+02 0.232E+03 -.352E+03 -.236E+02 -.261E+03 0.390E+03 0.186E+00 0.283E+02 -.377E+02 -.340E-04 -.941E-04 0.126E-03
-.505E+03 -.168E+03 0.690E+02 0.549E+03 0.186E+03 -.838E+02 -.441E+02 -.178E+02 0.148E+02 -.240E-03 -.178E-04 -.102E-03
0.234E+03 0.203E+03 0.323E+03 -.261E+03 -.223E+03 -.359E+03 0.273E+02 0.200E+02 0.350E+02 -.167E-04 0.301E-04 -.100E-03
-.554E+02 0.341E+02 0.402E+03 0.575E+02 -.408E+02 -.429E+03 -.226E+01 0.822E+01 0.269E+02 0.494E-05 0.241E-03 0.223E-04
-.416E+03 0.170E+03 0.555E+02 0.459E+03 -.177E+03 -.610E+02 -.436E+02 0.749E+01 0.540E+01 0.864E-05 0.577E-04 -.482E-04
-----------------------------------------------------------------------------------------------
-.781E+01 0.525E+00 0.791E+01 0.000E+00 -.284E-13 0.128E-12 0.779E+01 -.546E+00 -.789E+01 -.401E-03 0.446E-03 0.427E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.10129 7.62775 5.36380 -0.171618 -0.506183 0.117960
3.45282 3.34521 5.18770 0.364056 -0.411719 0.483387
4.24727 6.12359 5.40737 0.024882 -0.377616 -0.377839
3.19795 8.30037 3.95553 0.031196 0.210509 -0.434845
3.71610 8.53364 6.50070 0.120336 -0.192497 -0.072491
1.60953 7.28236 5.73309 0.154660 -0.151113 -0.077946
2.40655 4.47030 5.75901 0.449905 -0.297764 0.118604
3.41828 2.37944 6.45256 -0.331123 -0.432607 0.417491
5.41363 6.72821 4.96193 0.270452 0.097535 -0.008899
2.60013 2.69954 4.00733 0.464016 0.074807 -0.246811
4.00726 5.10231 4.20112 -0.149265 1.554216 0.179440
5.07323 3.13480 4.94256 -1.227497 0.432431 -0.098051
-----------------------------------------------------------------------------------
total drift: -0.025418 -0.020085 0.015342
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.1808067574 eV
energy without entropy= -62.1924033493 energy(sigma->0) = -62.18467229
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.935 0.489 2.056
2 0.595 0.887 0.496 1.978
3 1.086 1.769 0.032 2.887
4 1.477 3.749 0.007 5.233
5 1.477 3.741 0.006 5.225
6 1.477 3.742 0.006 5.226
7 1.474 3.748 0.005 5.227
8 1.473 3.760 0.006 5.239
9 1.496 3.644 0.013 5.152
10 1.474 3.750 0.006 5.229
11 1.496 3.630 0.006 5.132
12 1.476 3.732 0.005 5.213
--------------------------------------------------
tot 15.63 37.09 1.08 53.80
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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): 185.444
User time (sec): 184.636
System time (sec): 0.808
Elapsed time (sec): 185.598
Maximum memory used (kb): 912972.
Average memory used (kb): N/A
Minor page faults: 172460
Major page faults: 0
Voluntary context switches: 3024