./iterations/neb0_image01_iter223_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 06:54:15
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 0.257 0.478- 6 1.64 5 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.65
3 0.323 0.373 0.678- 5 1.64 7 1.65
4 0.270 0.637 0.626- 18 0.97 7 1.65
5 0.327 0.251 0.569- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.539 0.641 0.360- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.329 0.122 0.644- 5 1.49
10 0.210 0.260 0.478- 5 1.49
11 0.665 0.250 0.327- 6 1.48
12 0.684 0.369 0.543- 6 1.49
13 0.108 0.494 0.750- 7 1.49
14 0.324 0.543 0.862- 7 1.49
15 0.404 0.679 0.312- 8 1.49
16 0.644 0.707 0.278- 8 1.49
17 0.554 0.685 0.503- 8 1.50
18 0.358 0.676 0.612- 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)
0.463486560 0.257160830 0.478185500
0.556007970 0.477209520 0.350556090
0.323194340 0.373296950 0.677631900
0.269602400 0.637476980 0.626135430
0.327112540 0.250581850 0.569218980
0.596818390 0.337312810 0.426348180
0.254611390 0.512762570 0.733337530
0.539288600 0.640643680 0.360358000
0.329383050 0.122192890 0.644315090
0.209786470 0.259500030 0.477707570
0.665311450 0.250376870 0.327474710
0.683675430 0.369172500 0.543308240
0.108103550 0.494089320 0.750033360
0.323717430 0.542757440 0.861751110
0.403944160 0.678975120 0.312213990
0.644155290 0.707189640 0.277743640
0.554328720 0.685451850 0.503005420
0.357558160 0.676366960 0.611733130
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)
0.46348656 0.25716083 0.47818550
0.55600797 0.47720952 0.35055609
0.32319434 0.37329695 0.67763190
0.26960240 0.63747698 0.62613543
0.32711254 0.25058185 0.56921898
0.59681839 0.33731281 0.42634818
0.25461139 0.51276257 0.73333753
0.53928860 0.64064368 0.36035800
0.32938305 0.12219289 0.64431509
0.20978647 0.25950003 0.47770757
0.66531145 0.25037687 0.32747471
0.68367543 0.36917250 0.54330824
0.10810355 0.49408932 0.75003336
0.32371743 0.54275744 0.86175111
0.40394416 0.67897512 0.31221399
0.64415529 0.70718964 0.27774364
0.55432872 0.68545185 0.50300542
0.35755816 0.67636696 0.61173313
position of ions in cartesian coordinates (Angst):
4.63486560 2.57160830 4.78185500
5.56007970 4.77209520 3.50556090
3.23194340 3.73296950 6.77631900
2.69602400 6.37476980 6.26135430
3.27112540 2.50581850 5.69218980
5.96818390 3.37312810 4.26348180
2.54611390 5.12762570 7.33337530
5.39288600 6.40643680 3.60358000
3.29383050 1.22192890 6.44315090
2.09786470 2.59500030 4.77707570
6.65311450 2.50376870 3.27474710
6.83675430 3.69172500 5.43308240
1.08103550 4.94089320 7.50033360
3.23717430 5.42757440 8.61751110
4.03944160 6.78975120 3.12213990
6.44155290 7.07189640 2.77743640
5.54328720 6.85451850 5.03005420
3.57558160 6.76366960 6.11733130
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3654573E+03 (-0.1429781E+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 = 835.26981560
-Hartree energ DENC = -2630.03483199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83575553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00123706
eigenvalues EBANDS = -272.33950936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.45728483 eV
energy without entropy = 365.45604777 energy(sigma->0) = 365.45687247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3622168E+03 (-0.3491720E+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 = 835.26981560
-Hartree energ DENC = -2630.03483199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83575553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00209320
eigenvalues EBANDS = -634.55714100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24050933 eV
energy without entropy = 3.23841612 energy(sigma->0) = 3.23981159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9865624E+02 (-0.9831098E+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 = 835.26981560
-Hartree energ DENC = -2630.03483199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83575553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02068276
eigenvalues EBANDS = -733.23197108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41573119 eV
energy without entropy = -95.43641395 energy(sigma->0) = -95.42262544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4802932E+01 (-0.4791188E+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 = 835.26981560
-Hartree energ DENC = -2630.03483199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83575553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03046366
eigenvalues EBANDS = -738.04468373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21866294 eV
energy without entropy = -100.24912660 energy(sigma->0) = -100.22881750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9584229E-01 (-0.9579233E-01)
number of electron 49.9999934 magnetization
augmentation part 2.6714307 magnetization
Broyden mixing:
rms(total) = 0.22196E+01 rms(broyden)= 0.22186E+01
rms(prec ) = 0.27297E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2630.03483199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83575553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03003369
eigenvalues EBANDS = -738.14009605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31450523 eV
energy without entropy = -100.34453892 energy(sigma->0) = -100.32451646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8622859E+01 (-0.3095748E+01)
number of electron 49.9999943 magnetization
augmentation part 2.1081307 magnetization
Broyden mixing:
rms(total) = 0.11662E+01 rms(broyden)= 0.11658E+01
rms(prec ) = 0.12984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2732.95166357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60397723
PAW double counting = 3102.62748468 -3041.03883582
entropy T*S EENTRO = 0.02222108
eigenvalues EBANDS = -631.85979657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69164618 eV
energy without entropy = -91.71386726 energy(sigma->0) = -91.69905321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8029629E+00 (-0.1828219E+00)
number of electron 49.9999945 magnetization
augmentation part 2.0214935 magnetization
Broyden mixing:
rms(total) = 0.48367E+00 rms(broyden)= 0.48360E+00
rms(prec ) = 0.58884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2628
1.1419 1.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2758.98189640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68836313
PAW double counting = 4721.74565054 -4660.26564667
entropy T*S EENTRO = 0.01997501
eigenvalues EBANDS = -607.00009571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88868332 eV
energy without entropy = -90.90865832 energy(sigma->0) = -90.89534165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3757764E+00 (-0.5521917E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0447048 magnetization
Broyden mixing:
rms(total) = 0.16742E+00 rms(broyden)= 0.16740E+00
rms(prec ) = 0.22674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2050 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2773.80946428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92466523
PAW double counting = 5434.78752844 -5373.30847910
entropy T*S EENTRO = 0.01837845
eigenvalues EBANDS = -593.03050242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51290689 eV
energy without entropy = -90.53128533 energy(sigma->0) = -90.51903304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8293281E-01 (-0.1336864E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0478525 magnetization
Broyden mixing:
rms(total) = 0.42280E-01 rms(broyden)= 0.42258E-01
rms(prec ) = 0.83359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.3898 1.1071 1.1071 1.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2789.66176217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95408554
PAW double counting = 5742.64841927 -5681.22511965
entropy T*S EENTRO = 0.01756908
eigenvalues EBANDS = -578.06813294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42997408 eV
energy without entropy = -90.44754316 energy(sigma->0) = -90.43583044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4602465E-02 (-0.4654492E-02)
number of electron 49.9999945 magnetization
augmentation part 2.0368063 magnetization
Broyden mixing:
rms(total) = 0.31917E-01 rms(broyden)= 0.31903E-01
rms(prec ) = 0.53392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
2.2926 2.2926 0.9182 1.1232 1.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2798.39758910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32681142
PAW double counting = 5779.48441840 -5718.07559190
entropy T*S EENTRO = 0.01706695
eigenvalues EBANDS = -569.68545416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42537162 eV
energy without entropy = -90.44243856 energy(sigma->0) = -90.43106060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3955647E-02 (-0.7171096E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0397490 magnetization
Broyden mixing:
rms(total) = 0.12683E-01 rms(broyden)= 0.12681E-01
rms(prec ) = 0.30925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
2.6709 1.9390 1.0119 1.2243 1.2332 1.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2799.09377850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26209968
PAW double counting = 5723.89692250 -5662.45391745
entropy T*S EENTRO = 0.01675788
eigenvalues EBANDS = -568.96237817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42932726 eV
energy without entropy = -90.44608515 energy(sigma->0) = -90.43491323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3571415E-02 (-0.6959412E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0441482 magnetization
Broyden mixing:
rms(total) = 0.13441E-01 rms(broyden)= 0.13431E-01
rms(prec ) = 0.23204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
2.6293 2.5695 0.9497 1.1190 1.1190 1.0851 1.0851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2801.48373040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33478715
PAW double counting = 5724.26391393 -5662.80890411
entropy T*S EENTRO = 0.01637932
eigenvalues EBANDS = -566.66031137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43289868 eV
energy without entropy = -90.44927800 energy(sigma->0) = -90.43835845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2395494E-02 (-0.1723065E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0421678 magnetization
Broyden mixing:
rms(total) = 0.74281E-02 rms(broyden)= 0.74263E-02
rms(prec ) = 0.14466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6334
3.2525 2.5666 1.9600 0.9266 1.0859 1.0859 1.0948 1.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2802.40422073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33005392
PAW double counting = 5708.96666213 -5647.51107167
entropy T*S EENTRO = 0.01635271
eigenvalues EBANDS = -565.73803732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43529417 eV
energy without entropy = -90.45164688 energy(sigma->0) = -90.44074508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3099923E-02 (-0.1401787E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0408200 magnetization
Broyden mixing:
rms(total) = 0.65168E-02 rms(broyden)= 0.65136E-02
rms(prec ) = 0.97832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7080
4.3804 2.4532 2.3775 1.1438 1.1438 1.0656 0.8912 0.9581 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2803.79843467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36290507
PAW double counting = 5717.43140892 -5655.97602011
entropy T*S EENTRO = 0.01620328
eigenvalues EBANDS = -564.37942339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43839410 eV
energy without entropy = -90.45459738 energy(sigma->0) = -90.44379519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1753593E-02 (-0.3263388E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0398626 magnetization
Broyden mixing:
rms(total) = 0.52784E-02 rms(broyden)= 0.52775E-02
rms(prec ) = 0.75305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7402
4.9672 2.5679 2.4452 1.0665 1.0665 1.2856 1.0787 1.0787 0.9230 0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2804.32194217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37790288
PAW double counting = 5721.68172276 -5660.22888304
entropy T*S EENTRO = 0.01610688
eigenvalues EBANDS = -563.87002180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44014769 eV
energy without entropy = -90.45625457 energy(sigma->0) = -90.44551665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1406211E-02 (-0.9994313E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0420508 magnetization
Broyden mixing:
rms(total) = 0.36702E-02 rms(broyden)= 0.36647E-02
rms(prec ) = 0.51252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8589
6.0304 2.9372 2.5581 1.8265 1.0161 1.0161 1.1176 1.1176 0.9788 0.9788
0.8711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2804.23433712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36257135
PAW double counting = 5715.67898846 -5654.22158759
entropy T*S EENTRO = 0.01607799
eigenvalues EBANDS = -563.94823378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44155390 eV
energy without entropy = -90.45763190 energy(sigma->0) = -90.44691323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7748051E-03 (-0.1313522E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0420615 magnetization
Broyden mixing:
rms(total) = 0.32224E-02 rms(broyden)= 0.32222E-02
rms(prec ) = 0.40338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8781
6.5072 3.0910 2.3388 2.3388 1.0340 1.0340 1.1407 1.1407 1.0084 1.0084
1.0062 0.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2804.27634503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36037064
PAW double counting = 5716.53429174 -5655.07730689
entropy T*S EENTRO = 0.01609723
eigenvalues EBANDS = -563.90440320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44232871 eV
energy without entropy = -90.45842593 energy(sigma->0) = -90.44769445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3146795E-03 (-0.1076743E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0418652 magnetization
Broyden mixing:
rms(total) = 0.13648E-02 rms(broyden)= 0.13636E-02
rms(prec ) = 0.17654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9371
6.9676 3.5580 2.4378 2.4378 1.6714 1.0582 1.0582 1.1309 1.1309 0.9884
0.9884 0.8773 0.8773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2804.23469166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35691184
PAW double counting = 5717.48351925 -5656.02598346
entropy T*S EENTRO = 0.01609062
eigenvalues EBANDS = -563.94345675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44264339 eV
energy without entropy = -90.45873400 energy(sigma->0) = -90.44800692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1514202E-03 (-0.5575380E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0412504 magnetization
Broyden mixing:
rms(total) = 0.83318E-03 rms(broyden)= 0.83198E-03
rms(prec ) = 0.10338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
7.1909 3.9706 2.6482 2.2001 1.8358 1.0414 1.0414 1.1147 1.1147 1.0828
1.0828 0.9777 0.8454 0.7984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2804.28699940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36078763
PAW double counting = 5720.43077910 -5658.97424141
entropy T*S EENTRO = 0.01608363
eigenvalues EBANDS = -563.89417115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44279481 eV
energy without entropy = -90.45887844 energy(sigma->0) = -90.44815602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3473980E-04 (-0.4147647E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0412102 magnetization
Broyden mixing:
rms(total) = 0.94039E-03 rms(broyden)= 0.94029E-03
rms(prec ) = 0.11490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9603
7.5962 4.1356 2.5473 2.2788 2.2788 1.0735 1.0735 1.3595 1.1256 1.1256
1.1027 1.1027 0.9169 0.8438 0.8438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2804.28893550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36106218
PAW double counting = 5720.25227415 -5658.79590300
entropy T*S EENTRO = 0.01609348
eigenvalues EBANDS = -563.89238765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44282955 eV
energy without entropy = -90.45892302 energy(sigma->0) = -90.44819404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3789516E-04 (-0.7527598E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0412337 magnetization
Broyden mixing:
rms(total) = 0.56125E-03 rms(broyden)= 0.56115E-03
rms(prec ) = 0.71383E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9325
7.6192 4.3465 2.8041 2.8041 2.1074 1.4699 1.0643 1.0643 1.0563 1.0563
1.1051 1.1051 0.9230 0.8245 0.8245 0.7461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2804.27604437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36065902
PAW double counting = 5718.93066296 -5657.47429461
entropy T*S EENTRO = 0.01609720
eigenvalues EBANDS = -563.90491444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44286744 eV
energy without entropy = -90.45896464 energy(sigma->0) = -90.44823317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7488800E-05 (-0.7073430E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0412337 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.26981560
-Hartree energ DENC = -2804.26288544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35990274
PAW double counting = 5718.54377341 -5657.08717167
entropy T*S EENTRO = 0.01608947
eigenvalues EBANDS = -563.91755023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44287493 eV
energy without entropy = -90.45896440 energy(sigma->0) = -90.44823809
--------------------------------------------------------------------------------------------------------
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 -79.6806 2 -79.7382 3 -79.6498 4 -79.6255 5 -93.0955
6 -93.1280 7 -92.9791 8 -92.9062 9 -39.6248 10 -39.6167
11 -39.6682 12 -39.6456 13 -39.6326 14 -39.5850 15 -39.8161
16 -39.8342 17 -39.9601 18 -43.8950
E-fermi : -5.8049 XC(G=0): -2.6595 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1991 2.00000
2 -24.0156 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.680 -16.762 -0.036 -0.019 0.001 0.045 0.024 -0.002
-16.762 20.567 0.046 0.024 -0.002 -0.057 -0.031 0.002
-0.036 0.046 -10.242 0.016 -0.039 12.650 -0.022 0.052
-0.019 0.024 0.016 -10.254 0.066 -0.022 12.667 -0.088
0.001 -0.002 -0.039 0.066 -10.342 0.052 -0.088 12.784
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0.024 -0.031 -0.022 12.667 -0.088 0.029 -15.566 0.119
-0.002 0.002 0.052 -0.088 12.784 -0.071 0.119 -15.724
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.124 0.065 -0.004 0.050 0.026 -0.002
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0.124 0.116 2.263 -0.032 0.079 0.275 -0.022 0.054
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-0.004 -0.004 0.079 -0.132 2.466 0.054 -0.091 0.412
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-0.002 -0.001 0.054 -0.091 0.412 0.015 -0.025 0.077
------------------------ 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 -10.27206 860.74147 -15.20162 -42.21304 -74.48069 -600.88136
Hartree 717.49373 1315.65412 771.11633 -46.91630 -39.35865 -425.29693
E(xc) -204.07746 -203.57185 -204.36252 0.06803 -0.07622 -0.37169
Local -1280.73809 -2735.11158 -1349.49615 96.03439 109.27529 1010.45858
n-local 16.97835 16.47119 16.02888 0.37914 -0.62675 -0.22015
augment 6.84053 6.76534 8.14037 -0.50834 0.31009 0.64464
Kinetic 743.01307 728.48883 763.09289 -6.80076 4.95707 15.71941
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2288763 -3.0294282 -3.1487599 0.0431196 0.0001381 0.0524980
in kB -5.1732324 -4.8536812 -5.0448717 0.0690852 0.0002213 0.0841112
external PRESSURE = -5.0239284 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
-----------------------------------------------------------------------------------------------
-.271E+02 0.164E+03 0.560E+02 0.276E+02 -.179E+03 -.638E+02 -.494E+00 0.147E+02 0.777E+01 -.280E-03 -.840E-03 0.230E-03
-.529E+02 -.349E+02 0.142E+03 0.483E+02 0.296E+02 -.160E+03 0.463E+01 0.535E+01 0.172E+02 0.625E-03 0.338E-03 -.107E-02
0.135E+02 0.579E+02 -.135E+03 -.114E+01 -.603E+02 0.146E+03 -.124E+02 0.258E+01 -.111E+02 0.254E-04 -.346E-03 0.416E-03
0.102E+03 -.163E+03 0.267E+02 -.136E+03 0.171E+03 -.419E+02 0.337E+02 -.863E+01 0.152E+02 -.157E-02 0.107E-02 0.248E-04
0.107E+03 0.135E+03 0.143E+01 -.110E+03 -.138E+03 -.165E+01 0.286E+01 0.221E+01 0.155E+00 -.455E-03 -.405E-03 0.397E-03
-.156E+03 0.660E+02 0.155E+02 0.160E+03 -.670E+02 -.148E+02 -.371E+01 0.995E+00 -.696E+00 0.462E-03 0.201E-04 -.140E-03
0.844E+02 -.305E+02 -.142E+03 -.859E+02 0.320E+02 0.145E+03 0.151E+01 -.160E+01 -.263E+01 -.230E-03 0.116E-02 -.551E-03
-.205E+02 -.144E+03 0.392E+02 0.200E+02 0.147E+03 -.393E+02 0.604E+00 -.308E+01 0.101E+00 0.115E-03 0.237E-03 -.283E-03
0.810E+01 0.444E+02 -.229E+02 -.806E+01 -.471E+02 0.245E+02 -.496E-01 0.274E+01 -.161E+01 -.717E-04 -.148E-03 0.902E-04
0.441E+02 0.133E+02 0.276E+02 -.466E+02 -.131E+02 -.295E+02 0.247E+01 -.185E+00 0.195E+01 -.112E-03 -.553E-04 0.458E-04
-.321E+02 0.304E+02 0.308E+02 0.336E+02 -.323E+02 -.330E+02 -.148E+01 0.188E+01 0.215E+01 0.106E-03 -.121E-03 -.137E-03
-.417E+02 -.541E+00 -.307E+02 0.435E+02 0.120E+01 0.331E+02 -.183E+01 -.656E+00 -.246E+01 0.151E-03 0.101E-04 0.148E-03
0.482E+02 0.139E+01 -.183E+02 -.514E+02 -.177E+01 0.186E+02 0.315E+01 0.387E+00 -.363E+00 -.871E-04 0.608E-04 0.885E-05
-.102E+02 -.127E+02 -.460E+02 0.117E+02 0.133E+02 0.488E+02 -.146E+01 -.626E+00 -.273E+01 0.138E-04 0.905E-04 0.971E-04
0.289E+02 -.237E+02 0.235E+02 -.318E+02 0.246E+02 -.246E+02 0.289E+01 -.805E+00 0.102E+01 -.514E-04 0.726E-04 -.795E-04
-.280E+02 -.268E+02 0.242E+02 0.302E+02 0.282E+02 -.259E+02 -.220E+01 -.139E+01 0.174E+01 0.534E-04 0.741E-04 -.103E-03
-.172E+02 -.285E+02 -.248E+02 0.176E+02 0.294E+02 0.276E+02 -.383E+00 -.904E+00 -.279E+01 0.290E-04 0.121E-03 0.110E-03
-.710E+02 -.571E+02 0.820E+01 0.783E+02 0.606E+02 -.957E+01 -.733E+01 -.347E+01 0.139E+01 -.983E-03 -.257E-03 0.193E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.946E+01 -.242E+02 0.568E-13 -.284E-13 -.746E-13 0.205E+02 0.946E+01 0.242E+02 -.226E-02 0.108E-02 -.600E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63487 2.57161 4.78186 0.028382 0.019890 -0.008510
5.56008 4.77210 3.50556 0.017627 -0.008021 0.002763
3.23194 3.73297 6.77632 -0.039625 0.126529 0.088056
2.69602 6.37477 6.26135 0.013661 0.018559 -0.016492
3.27113 2.50582 5.69219 0.018103 -0.062989 -0.063248
5.96818 3.37313 4.26348 -0.025209 -0.014141 0.011562
2.54611 5.12763 7.33338 0.040704 -0.112417 -0.013068
5.39289 6.40644 3.60358 0.024885 0.000315 -0.002196
3.29383 1.22193 6.44315 -0.007541 0.009940 -0.014610
2.09786 2.59500 4.77708 -0.004178 -0.008634 0.017768
6.65311 2.50377 3.27475 -0.009446 -0.000105 0.003131
6.83675 3.69172 5.43308 -0.002454 0.003929 0.001569
1.08104 4.94089 7.50033 0.016481 0.008618 -0.019065
3.23717 5.42757 8.61751 -0.004071 0.011413 0.003354
4.03944 6.78975 3.12214 -0.030907 0.016262 -0.025924
6.44155 7.07190 2.77744 -0.014115 -0.009155 0.029922
5.54329 6.85452 5.03005 -0.010992 0.003960 -0.009140
3.57558 6.76367 6.11733 -0.011305 -0.003952 0.014130
-----------------------------------------------------------------------------------
total drift: 0.026725 -0.003723 0.001595
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4428749296 eV
energy without entropy= -90.4589643997 energy(sigma->0) = -90.44823809
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.218
2 1.234 2.974 0.005 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.945 0.010 4.200
5 0.671 0.957 0.309 1.937
6 0.670 0.957 0.308 1.935
7 0.674 0.959 0.299 1.932
8 0.687 0.977 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.141
User time (sec): 158.301
System time (sec): 0.840
Elapsed time (sec): 159.325
Maximum memory used (kb): 891100.
Average memory used (kb): N/A
Minor page faults: 168293
Major page faults: 0
Voluntary context switches: 2992