iterations/neb0_image02_iter196_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (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 2024.09.30 05:38:15
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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 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 H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.463 0.256 0.491- 6 1.64 5 1.64
2 0.529 0.487 0.369- 6 1.64 8 1.65
3 0.317 0.360 0.694- 5 1.64 7 1.65
4 0.266 0.613 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.583- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.585 0.346 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.250 0.507 0.727- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.554 0.650 0.361- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.339 0.111 0.656- 5 1.48
10 0.209 0.241 0.494- 5 1.49
11 0.645 0.267 0.319- 6 1.48
12 0.684 0.375 0.538- 6 1.49
13 0.103 0.491 0.743- 7 1.48
14 0.316 0.555 0.851- 7 1.49
15 0.427 0.715 0.317- 8 1.49
16 0.663 0.681 0.263- 8 1.49
17 0.591 0.703 0.496- 8 1.50
18 0.340 0.675 0.598- 4 0.97
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)
0.462757060 0.255686360 0.490848220
0.529055560 0.487469220 0.369060910
0.317180650 0.360361320 0.693784860
0.266255710 0.612910880 0.602244620
0.328119040 0.239689380 0.583020560
0.584996230 0.345556040 0.429587240
0.249566720 0.506632400 0.727287600
0.553814380 0.650090800 0.360807400
0.339257290 0.110823450 0.655832040
0.209308210 0.241465610 0.493725890
0.645168970 0.267120140 0.318788130
0.683917180 0.374551190 0.537581900
0.102986060 0.490511180 0.742936920
0.316301690 0.555308850 0.851160000
0.427457610 0.715188470 0.317028390
0.662565830 0.681149360 0.263355660
0.591140600 0.703033670 0.495865050
0.340237340 0.674969630 0.598142730
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
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
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= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 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 = 4 4 10
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 = 605.4 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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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)
0.46275706 0.25568636 0.49084822
0.52905556 0.48746922 0.36906091
0.31718065 0.36036132 0.69378486
0.26625571 0.61291088 0.60224462
0.32811904 0.23968938 0.58302056
0.58499623 0.34555604 0.42958724
0.24956672 0.50663240 0.72728760
0.55381438 0.65009080 0.36080740
0.33925729 0.11082345 0.65583204
0.20930821 0.24146561 0.49372589
0.64516897 0.26712014 0.31878813
0.68391718 0.37455119 0.53758190
0.10298606 0.49051118 0.74293692
0.31630169 0.55530885 0.85116000
0.42745761 0.71518847 0.31702839
0.66256583 0.68114936 0.26335566
0.59114060 0.70303367 0.49586505
0.34023734 0.67496963 0.59814273
position of ions in cartesian coordinates (Angst):
4.62757060 2.55686360 4.90848220
5.29055560 4.87469220 3.69060910
3.17180650 3.60361320 6.93784860
2.66255710 6.12910880 6.02244620
3.28119040 2.39689380 5.83020560
5.84996230 3.45556040 4.29587240
2.49566720 5.06632400 7.27287600
5.53814380 6.50090800 3.60807400
3.39257290 1.10823450 6.55832040
2.09308210 2.41465610 4.93725890
6.45168970 2.67120140 3.18788130
6.83917180 3.74551190 5.37581900
1.02986060 4.90511180 7.42936920
3.16301690 5.55308850 8.51160000
4.27457610 7.15188470 3.17028390
6.62565830 6.81149360 2.63355660
5.91140600 7.03033670 4.95865050
3.40237340 6.74969630 5.98142730
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. 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 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 4066 (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 : 624
total energy-change (2. order) : 0.3671003E+03 (-0.1429887E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2652.17193569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85607980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00388688
eigenvalues EBANDS = -271.54518346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.10027046 eV
energy without entropy = 367.09638358 energy(sigma->0) = 367.09897483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3649678E+03 (-0.3529026E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2652.17193569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85607980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00183578
eigenvalues EBANDS = -636.51090118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.13250164 eV
energy without entropy = 2.13066586 energy(sigma->0) = 2.13188971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9779866E+02 (-0.9746734E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2652.17193569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85607980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02022241
eigenvalues EBANDS = -734.32794803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66615858 eV
energy without entropy = -95.68638099 energy(sigma->0) = -95.67289939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4589699E+01 (-0.4579198E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2652.17193569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85607980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02708522
eigenvalues EBANDS = -738.92450987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25585761 eV
energy without entropy = -100.28294284 energy(sigma->0) = -100.26488602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8951151E-01 (-0.8947655E-01)
number of electron 49.9999998 magnetization
augmentation part 2.6735843 magnetization
Broyden mixing:
rms(total) = 0.22260E+01 rms(broyden)= 0.22250E+01
rms(prec ) = 0.27373E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2652.17193569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85607980
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02671124
eigenvalues EBANDS = -739.01364740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34536913 eV
energy without entropy = -100.37208036 energy(sigma->0) = -100.35427287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8664460E+01 (-0.3097085E+01)
number of electron 49.9999998 magnetization
augmentation part 2.1114233 magnetization
Broyden mixing:
rms(total) = 0.11733E+01 rms(broyden)= 0.11729E+01
rms(prec ) = 0.13065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2755.43262661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63647351
PAW double counting = 3109.86601443 -3048.28634113
entropy T*S EENTRO = 0.02332779
eigenvalues EBANDS = -632.35551345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68090932 eV
energy without entropy = -91.70423711 energy(sigma->0) = -91.68868525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8221641E+00 (-0.1837941E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0229504 magnetization
Broyden mixing:
rms(total) = 0.48435E+00 rms(broyden)= 0.48428E+00
rms(prec ) = 0.59072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
1.1444 1.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2781.85806729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74218267
PAW double counting = 4749.02029385 -4687.55495729
entropy T*S EENTRO = 0.02214113
eigenvalues EBANDS = -607.09809441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85874519 eV
energy without entropy = -90.88088632 energy(sigma->0) = -90.86612557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3812704E+00 (-0.5533861E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0465434 magnetization
Broyden mixing:
rms(total) = 0.16959E+00 rms(broyden)= 0.16957E+00
rms(prec ) = 0.23050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.2030 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2796.66800875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97010936
PAW double counting = 5458.18422718 -5396.72001522
entropy T*S EENTRO = 0.02148363
eigenvalues EBANDS = -593.13302717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47747483 eV
energy without entropy = -90.49895846 energy(sigma->0) = -90.48463604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8636701E-01 (-0.1372540E-01)
number of electron 49.9999999 magnetization
augmentation part 2.0500772 magnetization
Broyden mixing:
rms(total) = 0.42949E-01 rms(broyden)= 0.42926E-01
rms(prec ) = 0.85289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
2.3923 1.1072 1.1072 1.5260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2812.73110285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00989262
PAW double counting = 5772.60387880 -5711.19578922
entropy T*S EENTRO = 0.02114659
eigenvalues EBANDS = -577.96688989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39110782 eV
energy without entropy = -90.41225441 energy(sigma->0) = -90.39815668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5263113E-02 (-0.4966229E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0390508 magnetization
Broyden mixing:
rms(total) = 0.33060E-01 rms(broyden)= 0.33045E-01
rms(prec ) = 0.54977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5357
2.2553 2.2553 0.9197 1.1241 1.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2821.62359327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38728988
PAW double counting = 5811.06967255 -5749.67687147
entropy T*S EENTRO = 0.02079928
eigenvalues EBANDS = -569.43089782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38584471 eV
energy without entropy = -90.40664399 energy(sigma->0) = -90.39277780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3559598E-02 (-0.7794023E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0420029 magnetization
Broyden mixing:
rms(total) = 0.12559E-01 rms(broyden)= 0.12557E-01
rms(prec ) = 0.31749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
2.6639 2.0033 1.0595 1.1145 1.2145 1.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2822.17224869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31441753
PAW double counting = 5755.36781026 -5693.94025583
entropy T*S EENTRO = 0.02078986
eigenvalues EBANDS = -568.84767357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38940430 eV
energy without entropy = -90.41019417 energy(sigma->0) = -90.39633426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3068492E-02 (-0.7028712E-03)
number of electron 49.9999999 magnetization
augmentation part 2.0459611 magnetization
Broyden mixing:
rms(total) = 0.13515E-01 rms(broyden)= 0.13505E-01
rms(prec ) = 0.23969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
2.6328 2.6328 0.9681 1.1408 1.1408 1.0456 1.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2824.66400637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39021268
PAW double counting = 5756.23046852 -5694.79097346
entropy T*S EENTRO = 0.02055612
eigenvalues EBANDS = -566.44648642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39247280 eV
energy without entropy = -90.41302891 energy(sigma->0) = -90.39932484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2573329E-02 (-0.1875600E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0441220 magnetization
Broyden mixing:
rms(total) = 0.82108E-02 rms(broyden)= 0.82088E-02
rms(prec ) = 0.15305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
3.3527 2.5253 2.0366 0.9286 1.0830 1.0830 1.0633 1.0633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2825.64905096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38405764
PAW double counting = 5738.91429374 -5677.47245039
entropy T*S EENTRO = 0.02052201
eigenvalues EBANDS = -565.46017430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39504613 eV
energy without entropy = -90.41556814 energy(sigma->0) = -90.40188680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3181357E-02 (-0.1399749E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0427139 magnetization
Broyden mixing:
rms(total) = 0.69451E-02 rms(broyden)= 0.69425E-02
rms(prec ) = 0.10279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6947
4.2643 2.4329 2.4329 1.1529 1.1529 1.0529 0.8847 0.9396 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2827.18179688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42593354
PAW double counting = 5750.32193241 -5688.88046319
entropy T*S EENTRO = 0.02040133
eigenvalues EBANDS = -563.97199082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39822748 eV
energy without entropy = -90.41862881 energy(sigma->0) = -90.40502793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1876356E-02 (-0.3310304E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0419091 magnetization
Broyden mixing:
rms(total) = 0.51871E-02 rms(broyden)= 0.51863E-02
rms(prec ) = 0.74799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7775
5.1312 2.6687 2.3897 1.4319 1.0552 1.0552 1.0740 1.0740 0.9478 0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2827.67271862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43794944
PAW double counting = 5752.68264868 -5691.24319434
entropy T*S EENTRO = 0.02034959
eigenvalues EBANDS = -563.49289473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40010384 eV
energy without entropy = -90.42045343 energy(sigma->0) = -90.40688704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1500232E-02 (-0.1026975E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0442434 magnetization
Broyden mixing:
rms(total) = 0.40255E-02 rms(broyden)= 0.40201E-02
rms(prec ) = 0.55106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8322
5.8578 2.7939 2.5894 1.7555 1.0166 1.0166 1.1284 1.1284 0.9953 0.9953
0.8764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2827.53384309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41832480
PAW double counting = 5745.43588480 -5683.99149987
entropy T*S EENTRO = 0.02036031
eigenvalues EBANDS = -563.61858715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40160407 eV
energy without entropy = -90.42196438 energy(sigma->0) = -90.40839084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6959212E-03 (-0.1547929E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0439024 magnetization
Broyden mixing:
rms(total) = 0.25670E-02 rms(broyden)= 0.25667E-02
rms(prec ) = 0.32287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8202
6.1679 2.8937 2.2386 2.2229 1.0374 1.0374 1.1675 1.1675 1.0302 1.0302
0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2827.62936605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42030215
PAW double counting = 5748.11729212 -5686.67449362
entropy T*S EENTRO = 0.02037355
eigenvalues EBANDS = -563.52416427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40229999 eV
energy without entropy = -90.42267354 energy(sigma->0) = -90.40909117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3040077E-03 (-0.8063247E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0437372 magnetization
Broyden mixing:
rms(total) = 0.94953E-03 rms(broyden)= 0.94847E-03
rms(prec ) = 0.13507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9377
7.0344 3.5306 2.5500 2.2541 1.5100 1.0516 1.0516 1.1662 1.1662 1.0425
1.0425 0.8953 0.8953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2827.57181856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41633243
PAW double counting = 5748.68734548 -5687.24408871
entropy T*S EENTRO = 0.02034974
eigenvalues EBANDS = -563.57848052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40260400 eV
energy without entropy = -90.42295374 energy(sigma->0) = -90.40938725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.1823875E-03 (-0.3959281E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0433256 magnetization
Broyden mixing:
rms(total) = 0.65075E-03 rms(broyden)= 0.64967E-03
rms(prec ) = 0.86344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9170
7.2974 3.9415 2.6123 2.1887 1.5739 1.0560 1.0560 1.1249 1.1249 1.1089
1.1089 0.9659 0.8644 0.8147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2827.62045375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41928525
PAW double counting = 5751.21097942 -5689.76848543
entropy T*S EENTRO = 0.02033921
eigenvalues EBANDS = -563.53220722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40278639 eV
energy without entropy = -90.42312559 energy(sigma->0) = -90.40956612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3224562E-04 (-0.3919231E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0433309 magnetization
Broyden mixing:
rms(total) = 0.54968E-03 rms(broyden)= 0.54962E-03
rms(prec ) = 0.70653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9562
7.4533 4.0651 2.4408 2.4408 2.1564 1.0642 1.0642 1.3821 1.1924 1.1924
1.1321 1.1321 0.9152 0.8563 0.8563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2827.60970226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41872020
PAW double counting = 5750.72842165 -5689.28578812
entropy T*S EENTRO = 0.02035172
eigenvalues EBANDS = -563.54257795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40281863 eV
energy without entropy = -90.42317035 energy(sigma->0) = -90.40960254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5799398E-04 (-0.1275828E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0433888 magnetization
Broyden mixing:
rms(total) = 0.34462E-03 rms(broyden)= 0.34436E-03
rms(prec ) = 0.44060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9665
7.7226 4.4575 2.7861 2.7861 2.0869 1.5924 1.0630 1.0630 1.0507 1.0507
1.1061 1.1061 0.9173 0.9173 0.8997 0.8589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2827.59053016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41812506
PAW double counting = 5749.46767756 -5688.02486037
entropy T*S EENTRO = 0.02036427
eigenvalues EBANDS = -563.56140913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40287663 eV
energy without entropy = -90.42324090 energy(sigma->0) = -90.40966472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5005831E-05 (-0.3829221E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0433888 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.23260494
-Hartree energ DENC = -2827.58760903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41796918
PAW double counting = 5749.49168290 -5688.04879178
entropy T*S EENTRO = 0.02035211
eigenvalues EBANDS = -563.56424115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40288163 eV
energy without entropy = -90.42323375 energy(sigma->0) = -90.40966567
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.7022 2 -79.7007 3 -79.6225 4 -79.6542 5 -93.0919
6 -93.1069 7 -92.9521 8 -92.8406 9 -39.6696 10 -39.6418
11 -39.6209 12 -39.6302 13 -39.5450 14 -39.6237 15 -39.7922
16 -39.7878 17 -39.8509 18 -44.0424
E-fermi : -5.7959 XC(G=0): -2.6665 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2216 2.00000
2 -24.0241 2.00000
3 -23.6794 2.00000
4 -23.3508 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.036 -0.015 0.006 0.046 0.019 -0.007
-16.766 20.573 0.046 0.019 -0.007 -0.058 -0.024 0.009
-0.036 0.046 -10.252 0.024 -0.045 12.664 -0.032 0.060
-0.015 0.019 0.024 -10.263 0.068 -0.032 12.678 -0.091
0.006 -0.007 -0.045 0.068 -10.335 0.060 -0.091 12.776
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0.019 -0.024 -0.032 12.678 -0.091 0.044 -15.582 0.122
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total augmentation occupancy for first ion, spin component: 1
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0.126 0.117 2.279 -0.047 0.091 0.284 -0.033 0.062
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-0.008 -0.003 0.062 -0.094 0.398 0.018 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -27.43447 909.18735 -23.52239 -3.50048 -152.58261 -600.47074
Hartree 725.82289 1340.87339 760.90495 -37.32436 -89.23676 -430.67135
E(xc) -204.27200 -203.54845 -204.42890 0.18826 -0.15297 -0.30619
Local -1278.47506 -2802.63164 -1330.55505 53.75089 234.72705 1018.15316
n-local 16.75755 16.74714 16.15751 0.18901 -0.41584 -0.29921
augment 7.25892 6.39517 8.10650 -0.79119 0.36027 0.47311
Kinetic 750.09515 722.78870 762.84881 -12.52399 7.28365 13.00394
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7139695 -2.6552702 -2.9555141 -0.0118487 -0.0172139 -0.1172855
in kB -4.3482603 -4.2542137 -4.7352576 -0.0189838 -0.0275797 -0.1879122
external PRESSURE = -4.4459106 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.166E+03 0.507E+02 0.446E+02 -.181E+03 -.568E+02 -.228E+01 0.149E+02 0.606E+01 0.113E-03 0.154E-04 0.541E-03
-.142E+02 -.405E+02 0.127E+03 -.171E+01 0.361E+02 -.138E+03 0.159E+02 0.443E+01 0.105E+02 0.103E-02 0.494E-03 0.308E-03
0.168E+02 0.671E+02 -.160E+03 -.587E+01 -.716E+02 0.176E+03 -.109E+02 0.449E+01 -.154E+02 0.202E-03 -.644E-03 0.459E-03
0.105E+03 -.143E+03 0.523E+02 -.134E+03 0.138E+03 -.752E+02 0.288E+02 0.486E+01 0.229E+02 -.884E-03 0.652E-03 -.378E-03
0.980E+02 0.143E+03 -.245E+01 -.101E+03 -.146E+03 0.213E+01 0.278E+01 0.245E+01 0.327E+00 -.103E-02 -.475E-04 0.126E-02
-.157E+03 0.605E+02 0.316E+02 0.161E+03 -.613E+02 -.317E+02 -.383E+01 0.768E+00 0.688E-01 0.138E-02 -.229E-03 0.975E-04
0.867E+02 -.482E+02 -.142E+03 -.885E+02 0.499E+02 0.144E+03 0.176E+01 -.169E+01 -.234E+01 0.680E-04 0.216E-03 -.602E-03
-.468E+02 -.142E+03 0.469E+02 0.471E+02 0.145E+03 -.471E+02 -.329E+00 -.317E+01 0.184E+00 0.100E-03 0.110E-02 0.319E-04
0.488E+01 0.450E+02 -.230E+02 -.463E+01 -.478E+02 0.246E+02 -.239E+00 0.277E+01 -.157E+01 -.835E-04 -.103E-03 0.111E-03
0.442E+02 0.165E+02 0.267E+02 -.468E+02 -.165E+02 -.286E+02 0.253E+01 -.344E-01 0.192E+01 -.111E-03 -.490E-04 0.959E-04
-.301E+02 0.279E+02 0.355E+02 0.314E+02 -.296E+02 -.379E+02 -.129E+01 0.169E+01 0.239E+01 0.980E-04 -.930E-04 -.381E-04
-.441E+02 -.190E+00 -.272E+02 0.462E+02 0.776E+00 0.294E+02 -.207E+01 -.591E+00 -.227E+01 0.994E-04 -.215E-04 0.681E-04
0.489E+02 -.482E+00 -.181E+02 -.522E+02 0.110E+00 0.185E+02 0.318E+01 0.325E+00 -.331E+00 -.750E-04 0.621E-05 -.153E-05
-.941E+01 -.189E+02 -.453E+02 0.108E+02 0.199E+02 0.479E+02 -.141E+01 -.101E+01 -.264E+01 0.127E-04 0.573E-04 0.535E-04
0.240E+02 -.291E+02 0.222E+02 -.267E+02 0.305E+02 -.231E+02 0.268E+01 -.137E+01 0.938E+00 0.295E-04 0.920E-04 0.270E-04
-.304E+02 -.194E+02 0.282E+02 0.326E+02 0.201E+02 -.302E+02 -.226E+01 -.650E+00 0.204E+01 -.767E-05 0.926E-04 -.187E-04
-.211E+02 -.285E+02 -.250E+02 0.219E+02 0.296E+02 0.277E+02 -.798E+00 -.108E+01 -.272E+01 -.305E-04 0.832E-04 0.258E-04
-.581E+02 -.768E+02 0.117E+01 0.646E+02 0.824E+02 -.167E+01 -.633E+01 -.552E+01 0.564E+00 -.569E-03 -.337E-03 0.392E-04
-----------------------------------------------------------------------------------------------
-.259E+02 -.216E+02 -.205E+02 0.426E-13 -.711E-13 -.444E-15 0.259E+02 0.216E+02 0.205E+02 0.345E-03 0.128E-02 0.208E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62757 2.55686 4.90848 -0.018452 0.012563 -0.012397
5.29056 4.87469 3.69061 0.004832 -0.005938 -0.015006
3.17181 3.60361 6.93785 0.040521 -0.054183 -0.026353
2.66256 6.12911 6.02245 -0.117775 0.044311 -0.069020
3.28119 2.39689 5.83021 0.026937 0.033086 0.011725
5.84996 3.45556 4.29587 0.070362 -0.044081 0.002159
2.49567 5.06632 7.27288 -0.036785 -0.000456 0.053878
5.53814 6.50091 3.60807 -0.005389 0.002473 -0.032308
3.39257 1.10823 6.55832 0.010561 -0.024677 0.037831
2.09308 2.41466 4.93726 -0.055107 0.006895 -0.041556
6.45169 2.67120 3.18788 0.013321 -0.006946 -0.004228
6.83917 3.74551 5.37582 -0.015237 -0.004591 -0.005020
1.02986 4.90511 7.42937 -0.038209 -0.046820 0.030653
3.16302 5.55309 8.51160 0.001158 0.043025 -0.014372
4.27458 7.15188 3.17028 -0.041335 0.005135 -0.017605
6.62566 6.81149 2.63356 0.000618 0.007391 0.039461
5.91141 7.03034 4.95865 0.006931 0.004054 0.004282
3.40237 6.74970 5.98143 0.153047 0.028759 0.057877
-----------------------------------------------------------------------------------
total drift: 0.005830 -0.005712 0.005161
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4028816318 eV
energy without entropy= -90.4232337454 energy(sigma->0) = -90.40966567
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.981 0.005 4.220
2 1.235 2.973 0.005 4.213
3 1.237 2.973 0.005 4.215
4 1.243 2.952 0.010 4.206
5 0.671 0.959 0.309 1.939
6 0.670 0.959 0.311 1.940
7 0.675 0.964 0.302 1.940
8 0.687 0.980 0.204 1.871
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.529
User time (sec): 159.669
System time (sec): 0.860
Elapsed time (sec): 160.659
Maximum memory used (kb): 892272.
Average memory used (kb): N/A
Minor page faults: 148479
Major page faults: 0
Voluntary context switches: 3556