./iterations/neb0_image07_iter31_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 00:37:58
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 0.307 0.761 0.529- 6 1.55 5 1.58 4 1.58 3 1.86
2 0.348 0.340 0.523- 10 1.62 8 1.63 7 1.67 12 1.67 11 1.96
3 0.413 0.608 0.528- 9 1.38 11 1.61 1 1.86
4 0.316 0.848 0.396- 1 1.58
5 0.386 0.835 0.644- 1 1.58
6 0.161 0.733 0.573- 1 1.55
7 0.244 0.452 0.590- 2 1.67
8 0.335 0.228 0.640- 2 1.63
9 0.535 0.658 0.489- 3 1.38
10 0.260 0.295 0.395- 2 1.62
11 0.406 0.493 0.415- 3 1.61 2 1.96
12 0.514 0.322 0.526- 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)
0.307174610 0.761207540 0.528572440
0.348058290 0.339691320 0.522645060
0.412729900 0.607710690 0.528143510
0.315761030 0.847554330 0.396148850
0.385723140 0.835444460 0.643749670
0.161136810 0.733050820 0.573391890
0.244143120 0.452005080 0.589786000
0.334961630 0.228134920 0.640489040
0.534830780 0.657854050 0.488792020
0.259863880 0.295172000 0.394621850
0.405635810 0.493253930 0.414729530
0.514384750 0.321672650 0.526200880
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)
0.30717461 0.76120754 0.52857244
0.34805829 0.33969132 0.52264506
0.41272990 0.60771069 0.52814351
0.31576103 0.84755433 0.39614885
0.38572314 0.83544446 0.64374967
0.16113681 0.73305082 0.57339189
0.24414312 0.45200508 0.58978600
0.33496163 0.22813492 0.64048904
0.53483078 0.65785405 0.48879202
0.25986388 0.29517200 0.39462185
0.40563581 0.49325393 0.41472953
0.51438475 0.32167265 0.52620088
position of ions in cartesian coordinates (Angst):
3.07174610 7.61207540 5.28572440
3.48058290 3.39691320 5.22645060
4.12729900 6.07710690 5.28143510
3.15761030 8.47554330 3.96148850
3.85723140 8.35444460 6.43749670
1.61136810 7.33050820 5.73391890
2.44143120 4.52005080 5.89786000
3.34961630 2.28134920 6.40489040
5.34830780 6.57854050 4.88792020
2.59863880 2.95172000 3.94621850
4.05635810 4.93253930 4.14729530
5.14384750 3.21672650 5.26200880
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1624. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2294
Maximum index for augmentation-charges 4053 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7955391E+03 (-0.2592599E+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 = 2043.04295515
-Hartree energ DENC = -7543.76437765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.64735550
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02153855
eigenvalues EBANDS = -452.22225623
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.53908397 eV
energy without entropy = 795.51754542 energy(sigma->0) = 795.53190445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6917048E+03 (-0.6738467E+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 = 2043.04295515
-Hartree energ DENC = -7543.76437765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.64735550
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00162589
eigenvalues EBANDS = -1143.90713225
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.83429530 eV
energy without entropy = 103.83266941 energy(sigma->0) = 103.83375334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.1658694E+03 (-0.1654214E+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 = 2043.04295515
-Hartree energ DENC = -7543.76437765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.64735550
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01214444
eigenvalues EBANDS = -1309.78706864
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.03512254 eV
energy without entropy = -62.04726699 energy(sigma->0) = -62.03917069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.4968022E+01 (-0.4938704E+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 = 2043.04295515
-Hartree energ DENC = -7543.76437765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.64735550
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159692
eigenvalues EBANDS = -1314.75454290
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.00314432 eV
energy without entropy = -67.01474125 energy(sigma->0) = -67.00700996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.6133613E-01 (-0.6113027E-01)
number of electron 75.9999623 magnetization
augmentation part 12.0557858 magnetization
Broyden mixing:
rms(total) = 0.19038E+01 rms(broyden)= 0.18996E+01
rms(prec ) = 0.22284E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7543.76437765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.64735550
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1314.81587837
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.06448045 eV
energy without entropy = -67.07607671 energy(sigma->0) = -67.06834587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5082006E+01 (-0.1949676E+01)
number of electron 75.9999650 magnetization
augmentation part 11.1913021 magnetization
Broyden mixing:
rms(total) = 0.10075E+01 rms(broyden)= 0.10066E+01
rms(prec ) = 0.10707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
1.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7640.41382991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19221461
PAW double counting = 6441.23673702 -6455.94552802
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1216.83912397
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.98247490 eV
energy without entropy = -61.99407133 energy(sigma->0) = -61.98634038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1960422E+00 (-0.1493205E+00)
number of electron 75.9999647 magnetization
augmentation part 11.1764030 magnetization
Broyden mixing:
rms(total) = 0.40595E+00 rms(broyden)= 0.40590E+00
rms(prec ) = 0.45334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
1.0966 1.4856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7648.55458101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.86579665
PAW double counting = 7648.48838461 -7661.71899595
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1210.65409230
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.78643268 eV
energy without entropy = -61.79802907 energy(sigma->0) = -61.79029814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.5744049E-01 (-0.1477523E-01)
number of electron 75.9999648 magnetization
augmentation part 11.1775108 magnetization
Broyden mixing:
rms(total) = 0.15742E+00 rms(broyden)= 0.15737E+00
rms(prec ) = 0.18795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
2.2268 0.9615 1.0565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7653.18530735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22772169
PAW double counting = 8261.75601825 -8274.21367626
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1207.10080383
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.72899220 eV
energy without entropy = -61.74058856 energy(sigma->0) = -61.73285765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1467562E-01 (-0.3694182E-02)
number of electron 75.9999648 magnetization
augmentation part 11.1746518 magnetization
Broyden mixing:
rms(total) = 0.34988E-01 rms(broyden)= 0.34940E-01
rms(prec ) = 0.64108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
2.3697 1.2009 1.1168 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7656.94629209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52138383
PAW double counting = 8635.29824208 -8647.33587235
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1204.03883335
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71431658 eV
energy without entropy = -61.72591295 energy(sigma->0) = -61.71818203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.3730063E-02 (-0.1478702E-02)
number of electron 75.9999648 magnetization
augmentation part 11.1684104 magnetization
Broyden mixing:
rms(total) = 0.23192E-01 rms(broyden)= 0.23174E-01
rms(prec ) = 0.43842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4100
2.4413 1.8342 0.9613 0.9613 0.8519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7658.38168531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60913687
PAW double counting = 8666.73281540 -8678.71767907
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1202.74022973
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71058651 eV
energy without entropy = -61.72218290 energy(sigma->0) = -61.71445198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.6598556E-03 (-0.3042413E-03)
number of electron 75.9999648 magnetization
augmentation part 11.1705803 magnetization
Broyden mixing:
rms(total) = 0.10027E-01 rms(broyden)= 0.10009E-01
rms(prec ) = 0.27035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
2.5787 2.1370 1.0859 0.9105 1.0067 1.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7658.61696371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61183469
PAW double counting = 8636.90670351 -8648.86754412
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1202.53101238
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.70992666 eV
energy without entropy = -61.72152308 energy(sigma->0) = -61.71379213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.1593305E-02 (-0.2002773E-03)
number of electron 75.9999648 magnetization
augmentation part 11.1706130 magnetization
Broyden mixing:
rms(total) = 0.71495E-02 rms(broyden)= 0.71434E-02
rms(prec ) = 0.17490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
2.8820 2.3149 1.5568 0.9218 0.9218 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7658.79798196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61642119
PAW double counting = 8619.87552882 -8631.84232689
entropy T*S EENTRO = 0.01159664
eigenvalues EBANDS = -1202.35021669
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71151996 eV
energy without entropy = -61.72311660 energy(sigma->0) = -61.71538551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.3031134E-02 (-0.1231101E-03)
number of electron 75.9999648 magnetization
augmentation part 11.1704109 magnetization
Broyden mixing:
rms(total) = 0.65715E-02 rms(broyden)= 0.65589E-02
rms(prec ) = 0.10888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6179
3.7000 2.4656 1.9002 1.0487 1.0487 1.0067 0.8867 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7658.74734677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60832897
PAW double counting = 8614.25607520 -8626.23263761
entropy T*S EENTRO = 0.01159726
eigenvalues EBANDS = -1202.38602708
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71455110 eV
energy without entropy = -61.72614836 energy(sigma->0) = -61.71841685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2229027E-02 (-0.6437084E-04)
number of electron 75.9999648 magnetization
augmentation part 11.1699328 magnetization
Broyden mixing:
rms(total) = 0.36952E-02 rms(broyden)= 0.36923E-02
rms(prec ) = 0.63523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5936
4.1591 2.4449 2.0100 1.1275 1.1275 0.9747 0.9136 0.9136 0.6716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7658.68923188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.60309261
PAW double counting = 8620.61497098 -8632.59422348
entropy T*S EENTRO = 0.01159799
eigenvalues EBANDS = -1202.43844529
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71678012 eV
energy without entropy = -61.72837812 energy(sigma->0) = -61.72064612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1199793E-02 (-0.1358683E-04)
number of electron 75.9999648 magnetization
augmentation part 11.1701616 magnetization
Broyden mixing:
rms(total) = 0.21528E-02 rms(broyden)= 0.21515E-02
rms(prec ) = 0.41912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6824
4.8494 2.5307 2.2269 1.2462 1.2462 1.0221 1.0221 0.9290 0.8755 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7658.64424812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59978840
PAW double counting = 8627.11690437 -8639.09401983
entropy T*S EENTRO = 0.01159811
eigenvalues EBANDS = -1202.48346178
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71797992 eV
energy without entropy = -61.72957802 energy(sigma->0) = -61.72184595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.8657314E-03 (-0.5928424E-05)
number of electron 75.9999648 magnetization
augmentation part 11.1701587 magnetization
Broyden mixing:
rms(total) = 0.11177E-02 rms(broyden)= 0.11160E-02
rms(prec ) = 0.24031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8473
6.2006 2.8748 2.3664 2.1030 1.0747 1.0747 1.0232 1.0232 0.8832 0.8484
0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7658.61892312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59744123
PAW double counting = 8630.21696061 -8642.19509895
entropy T*S EENTRO = 0.01159804
eigenvalues EBANDS = -1202.50628238
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71884565 eV
energy without entropy = -61.73044369 energy(sigma->0) = -61.72271166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.6208535E-03 (-0.4434790E-05)
number of electron 75.9999648 magnetization
augmentation part 11.1702884 magnetization
Broyden mixing:
rms(total) = 0.81928E-03 rms(broyden)= 0.81900E-03
rms(prec ) = 0.12312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8921
6.7089 3.2092 2.3586 2.2796 1.3215 1.0779 1.0779 1.0374 1.0374 0.8692
0.8636 0.8636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7658.60138559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59596119
PAW double counting = 8631.35151306 -8643.32943857
entropy T*S EENTRO = 0.01159796
eigenvalues EBANDS = -1202.52317349
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71946650 eV
energy without entropy = -61.73106447 energy(sigma->0) = -61.72333249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1809898E-03 (-0.8881696E-06)
number of electron 75.9999648 magnetization
augmentation part 11.1701974 magnetization
Broyden mixing:
rms(total) = 0.44876E-03 rms(broyden)= 0.44866E-03
rms(prec ) = 0.64734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9890
7.5067 3.6497 2.5787 2.0800 2.0800 1.2291 1.0879 1.0879 0.9770 0.9770
0.8854 0.8587 0.8587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7658.60663192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59658060
PAW double counting = 8630.10893582 -8642.08744761
entropy T*S EENTRO = 0.01159796
eigenvalues EBANDS = -1202.51814126
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71964749 eV
energy without entropy = -61.73124545 energy(sigma->0) = -61.72351348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.7848902E-04 (-0.4342113E-06)
number of electron 75.9999648 magnetization
augmentation part 11.1702176 magnetization
Broyden mixing:
rms(total) = 0.16324E-03 rms(broyden)= 0.16315E-03
rms(prec ) = 0.25481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0134
7.7724 4.1148 2.6120 2.2502 2.2502 1.3923 1.0752 1.0752 1.1219 0.9626
0.9626 0.8680 0.8650 0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7658.60243545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59657113
PAW double counting = 8629.45067541 -8641.42877321
entropy T*S EENTRO = 0.01159793
eigenvalues EBANDS = -1202.52282072
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71972598 eV
energy without entropy = -61.73132391 energy(sigma->0) = -61.72359196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2430111E-04 (-0.1300100E-06)
number of electron 75.9999648 magnetization
augmentation part 11.1702180 magnetization
Broyden mixing:
rms(total) = 0.96801E-04 rms(broyden)= 0.96736E-04
rms(prec ) = 0.14512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0347
8.0143 4.4300 2.8842 2.4411 1.9877 1.7329 1.1533 1.1533 0.8588 0.8588
1.0785 1.0785 0.9900 0.9900 0.8694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7658.60206134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59658578
PAW double counting = 8629.21100125 -8641.18909223
entropy T*S EENTRO = 0.01159792
eigenvalues EBANDS = -1202.52324060
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71975028 eV
energy without entropy = -61.73134821 energy(sigma->0) = -61.72361626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.1284891E-04 (-0.5581567E-07)
number of electron 75.9999648 magnetization
augmentation part 11.1702079 magnetization
Broyden mixing:
rms(total) = 0.44483E-04 rms(broyden)= 0.44451E-04
rms(prec ) = 0.67430E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0580
8.2425 4.7650 3.0759 2.4396 2.2993 1.8418 1.2730 1.2730 1.1031 1.1031
0.8609 0.8609 0.9882 0.9882 0.9417 0.8720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7658.60214544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59662858
PAW double counting = 8629.15410740 -8641.13222671
entropy T*S EENTRO = 0.01159793
eigenvalues EBANDS = -1202.52318383
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71976313 eV
energy without entropy = -61.73136107 energy(sigma->0) = -61.72362911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.6067201E-05 (-0.2557859E-07)
number of electron 75.9999648 magnetization
augmentation part 11.1702079 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2043.04295515
-Hartree energ DENC = -7658.60065004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59658748
PAW double counting = 8629.23976221 -8641.21783895
entropy T*S EENTRO = 0.01159793
eigenvalues EBANDS = -1202.52468677
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.71976920 eV
energy without entropy = -61.73136713 energy(sigma->0) = -61.72363518
--------------------------------------------------------------------------------------------------------
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 -96.7562 2 -95.6600 3 -77.9047 4 -86.5289 5 -86.4859
6 -86.7261 7 -84.7780 8 -84.2716 9 -87.7083 10 -85.1071
11 -87.3360 12 -84.5411
E-fermi : -7.1876 XC(G=0): -2.1537 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.8622 2.00000
2 -31.2869 2.00000
3 -30.8322 2.00000
4 -30.6330 2.00000
5 -30.4583 2.00000
6 -29.3957 2.00000
7 -28.7881 2.00000
8 -28.5999 2.00000
9 -28.0106 2.00000
10 -21.0353 2.00000
11 -15.3760 2.00000
12 -14.6853 2.00000
13 -14.0653 2.00000
14 -13.7565 2.00000
15 -13.0018 2.00000
16 -12.7967 2.00000
17 -12.6430 2.00000
18 -11.8068 2.00000
19 -11.7450 2.00000
20 -11.4857 2.00000
21 -11.4643 2.00000
22 -11.3979 2.00000
23 -11.3601 2.00000
24 -11.0655 2.00000
25 -10.9480 2.00000
26 -10.7615 2.00000
27 -10.6260 2.00000
28 -10.3555 2.00000
29 -10.0900 2.00000
30 -9.9332 2.00000
31 -9.6397 2.00000
32 -9.4889 2.00000
33 -9.3572 2.00000
34 -8.9240 2.00000
35 -8.8286 2.00000
36 -8.4456 2.00000
37 -7.9218 2.00000
38 -7.3546 1.99676
39 -4.9360 -0.00000
40 -1.6587 0.00000
41 -1.1950 0.00000
42 0.0496 0.00000
43 0.7042 0.00000
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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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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 -61.27921 3308.61113 -1204.29387 142.83996 -49.80360 -221.22325
Hartree 1780.57473 5013.98010 864.04117 66.26427 -23.81072 -166.25279
E(xc) -407.84827 -407.91720 -408.39626 0.30617 -0.11063 -0.27070
Local -2792.89264 -9419.93564 -755.86228 -190.81671 86.18015 379.19752
n-local -304.05486 -309.81989 -306.67627 0.99260 4.21782 -0.21286
augment 149.45488 152.63828 151.58396 -1.88172 -1.75730 0.97166
Kinetic 1603.11938 1630.86432 1626.93887 -13.70051 -16.73410 6.99241
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.8473521 -11.5002576 -12.5860481 4.0040670 -1.8183649 -0.7979961
in kB -20.5837362 -18.4254520 -20.1650809 6.4152253 -2.9133430 -1.2785312
external PRESSURE = -19.7247564 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
-----------------------------------------------------------------------------------------------
0.436E+02 -.319E+02 0.139E+02 -.442E+02 0.343E+02 -.131E+02 0.124E+01 -.208E+01 -.132E+01 0.993E-04 0.803E-04 0.111E-03
-.403E+01 0.776E+02 -.346E+01 0.621E+00 -.835E+02 0.700E+01 0.332E+01 0.531E+01 -.213E+01 0.370E-04 0.308E-04 0.294E-04
0.224E+02 -.303E+02 -.143E+03 -.335E+02 0.152E+02 0.175E+03 0.121E+02 0.145E+02 -.316E+02 -.211E-03 -.483E-04 -.248E-05
0.463E+02 -.212E+03 0.337E+03 -.434E+02 0.241E+03 -.380E+03 -.294E+01 -.288E+02 0.424E+02 0.590E-04 -.847E-04 0.117E-03
-.132E+03 -.214E+03 -.325E+03 0.157E+03 0.239E+03 0.363E+03 -.253E+02 -.252E+02 -.375E+02 0.151E-05 0.738E-04 0.148E-03
0.406E+03 -.519E+02 -.112E+03 -.457E+03 0.419E+02 0.128E+03 0.505E+02 0.967E+01 -.162E+02 0.334E-03 -.334E-04 -.330E-04
0.337E+03 -.252E+02 -.249E+03 -.364E+03 0.489E+02 0.267E+03 0.285E+02 -.245E+02 -.180E+02 0.105E-03 0.167E-03 0.138E-06
0.570E+02 0.258E+03 -.313E+03 -.595E+02 -.288E+03 0.346E+03 0.186E+01 0.300E+02 -.334E+02 0.569E-04 -.362E-04 0.136E-03
-.513E+03 -.169E+03 0.833E+02 0.561E+03 0.184E+03 -.965E+02 -.470E+02 -.144E+02 0.132E+02 -.515E-03 -.533E-04 0.106E-03
0.241E+03 0.201E+03 0.338E+03 -.268E+03 -.213E+03 -.374E+03 0.277E+02 0.122E+02 0.364E+02 0.183E-04 0.104E-03 0.148E-04
-.794E+02 0.377E+02 0.421E+03 0.859E+02 -.423E+02 -.449E+03 -.755E+01 0.622E+01 0.278E+02 -.560E-04 0.342E-03 0.195E-03
-.424E+03 0.172E+03 -.247E+02 0.466E+03 -.178E+03 0.272E+02 -.426E+02 0.661E+01 -.293E+01 -.588E-04 0.914E-04 0.734E-04
-----------------------------------------------------------------------------------------------
0.176E+00 0.105E+02 0.232E+02 0.114E-12 0.000E+00 -.156E-12 -.188E+00 -.105E+02 -.232E+02 -.129E-03 0.632E-03 0.895E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07175 7.61208 5.28572 0.594067 0.371281 -0.532878
3.48058 3.39691 5.22645 -0.081927 -0.583357 1.413336
4.12730 6.07711 5.28144 0.964717 -0.618271 -0.273640
3.15761 8.47554 3.96149 -0.084923 -0.326802 0.083098
3.85723 8.35444 6.43750 -0.007927 -0.127531 0.040249
1.61137 7.33051 5.73392 -0.600836 -0.297446 0.001471
2.44143 4.52005 5.89786 0.886961 -0.786449 -0.247533
3.34962 2.28135 6.40489 -0.639915 0.076536 -0.540476
5.34831 6.57854 4.88792 0.463021 0.521658 0.035042
2.59864 2.95172 3.94622 0.961243 -0.313639 0.398917
4.05636 4.93254 4.14730 -0.970427 1.676267 0.112006
5.14385 3.21673 5.26201 -1.484054 0.407753 -0.489592
-----------------------------------------------------------------------------------
total drift: -0.012161 -0.003293 0.006003
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -61.7197691983 eV
energy without entropy= -61.7313671321 energy(sigma->0) = -61.72363518
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.939 0.494 2.065
2 0.585 0.847 0.455 1.887
3 1.083 1.784 0.033 2.900
4 1.477 3.740 0.006 5.223
5 1.477 3.742 0.006 5.226
6 1.478 3.750 0.007 5.234
7 1.474 3.737 0.005 5.216
8 1.473 3.746 0.005 5.225
9 1.496 3.647 0.014 5.156
10 1.475 3.740 0.005 5.220
11 1.497 3.635 0.006 5.138
12 1.476 3.726 0.005 5.207
--------------------------------------------------
tot 15.62 37.03 1.04 53.70
total amount of memory used by VASP MPI-rank0 241672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1624. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 185.897
User time (sec): 185.037
System time (sec): 0.860
Elapsed time (sec): 186.073
Maximum memory used (kb): 908732.
Average memory used (kb): N/A
Minor page faults: 166685
Major page faults: 0
Voluntary context switches: 3498