iterations/neb0_image08_iter217_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 06:37:23
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 0.472 0.226 0.493- 5 1.64 6 1.64
2 0.591 0.457 0.416- 6 1.64 8 1.64
3 0.314 0.349 0.677- 7 1.65 5 1.65
4 0.375 0.570 0.536- 8 1.64 7 1.64
5 0.331 0.219 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.670- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.449- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.332 0.097 0.661- 5 1.49
10 0.219 0.218 0.478- 5 1.49
11 0.663 0.230 0.328- 6 1.49
12 0.709 0.288 0.564- 6 1.49
13 0.157 0.552 0.660- 7 1.49
14 0.365 0.568 0.793- 7 1.49
15 0.313 0.904 0.472- 18 0.75
16 0.472 0.657 0.319- 8 1.48
17 0.602 0.686 0.528- 8 1.49
18 0.271 0.843 0.460- 15 0.75
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)
0.471568390 0.225930220 0.493083200
0.591223310 0.456967520 0.415641070
0.313703030 0.348916370 0.677158500
0.375305580 0.569863780 0.535652640
0.330521760 0.219334080 0.576559040
0.612961660 0.297940400 0.450647620
0.300317780 0.512948620 0.670368990
0.512182930 0.597191880 0.448910670
0.331553930 0.097084960 0.660880510
0.218732640 0.217972340 0.478105240
0.663310870 0.230392050 0.328272320
0.709377560 0.287617840 0.563970160
0.157119660 0.551807690 0.660283730
0.364805400 0.568459290 0.792587770
0.312760890 0.904078350 0.471931690
0.471546130 0.656727920 0.319186180
0.601775170 0.686187080 0.528209250
0.271319560 0.843097460 0.459609140
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)
0.47156839 0.22593022 0.49308320
0.59122331 0.45696752 0.41564107
0.31370303 0.34891637 0.67715850
0.37530558 0.56986378 0.53565264
0.33052176 0.21933408 0.57655904
0.61296166 0.29794040 0.45064762
0.30031778 0.51294862 0.67036899
0.51218293 0.59719188 0.44891067
0.33155393 0.09708496 0.66088051
0.21873264 0.21797234 0.47810524
0.66331087 0.23039205 0.32827232
0.70937756 0.28761784 0.56397016
0.15711966 0.55180769 0.66028373
0.36480540 0.56845929 0.79258777
0.31276089 0.90407835 0.47193169
0.47154613 0.65672792 0.31918618
0.60177517 0.68618708 0.52820925
0.27131956 0.84309746 0.45960914
position of ions in cartesian coordinates (Angst):
4.71568390 2.25930220 4.93083200
5.91223310 4.56967520 4.15641070
3.13703030 3.48916370 6.77158500
3.75305580 5.69863780 5.35652640
3.30521760 2.19334080 5.76559040
6.12961660 2.97940400 4.50647620
3.00317780 5.12948620 6.70368990
5.12182930 5.97191880 4.48910670
3.31553930 0.97084960 6.60880510
2.18732640 2.17972340 4.78105240
6.63310870 2.30392050 3.28272320
7.09377560 2.87617840 5.63970160
1.57119660 5.51807690 6.60283730
3.64805400 5.68459290 7.92587770
3.12760890 9.04078350 4.71931690
4.71546130 6.56727920 3.19186180
6.01775170 6.86187080 5.28209250
2.71319560 8.43097460 4.59609140
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1342
Maximum index for augmentation-charges 4056 (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) : 0.3737258E+03 (-0.1428065E+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 = 1068.88568868
-Hartree energ DENC = -2860.39108895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04930461
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00793370
eigenvalues EBANDS = -267.55088717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.72576886 eV
energy without entropy = 373.71783516 energy(sigma->0) = 373.72312429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3701909E+03 (-0.3577569E+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 = 1068.88568868
-Hartree energ DENC = -2860.39108895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04930461
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00222264
eigenvalues EBANDS = -637.73608358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.53486139 eV
energy without entropy = 3.53263875 energy(sigma->0) = 3.53412051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1001977E+03 (-0.9988592E+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 = 1068.88568868
-Hartree energ DENC = -2860.39108895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04930461
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01478318
eigenvalues EBANDS = -737.94635526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66284975 eV
energy without entropy = -96.67763293 energy(sigma->0) = -96.66777748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4592778E+01 (-0.4579377E+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 = 1068.88568868
-Hartree energ DENC = -2860.39108895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04930461
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01756410
eigenvalues EBANDS = -742.54191422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25562779 eV
energy without entropy = -101.27319189 energy(sigma->0) = -101.26148249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8989466E-01 (-0.8984002E-01)
number of electron 49.9999926 magnetization
augmentation part 2.7031470 magnetization
Broyden mixing:
rms(total) = 0.22700E+01 rms(broyden)= 0.22691E+01
rms(prec ) = 0.27737E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -2860.39108895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04930461
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01723220
eigenvalues EBANDS = -742.63147698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34552245 eV
energy without entropy = -101.36275465 energy(sigma->0) = -101.35126652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8687183E+01 (-0.3100762E+01)
number of electron 49.9999941 magnetization
augmentation part 2.1342292 magnetization
Broyden mixing:
rms(total) = 0.11878E+01 rms(broyden)= 0.11874E+01
rms(prec ) = 0.13202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
1.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -2962.42370446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89604478
PAW double counting = 3154.78179778 -3093.17578012
entropy T*S EENTRO = 0.01957462
eigenvalues EBANDS = -637.27711145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65833897 eV
energy without entropy = -92.67791359 energy(sigma->0) = -92.66486385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8658193E+00 (-0.1734877E+00)
number of electron 49.9999943 magnetization
augmentation part 2.0483219 magnetization
Broyden mixing:
rms(total) = 0.47913E+00 rms(broyden)= 0.47907E+00
rms(prec ) = 0.58258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.1159 1.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -2988.83551313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08118420
PAW double counting = 4865.72851328 -4804.24884082
entropy T*S EENTRO = 0.01672148
eigenvalues EBANDS = -612.05542456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79251969 eV
energy without entropy = -91.80924116 energy(sigma->0) = -91.79809351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3752149E+00 (-0.5410045E-01)
number of electron 49.9999942 magnetization
augmentation part 2.0667083 magnetization
Broyden mixing:
rms(total) = 0.16185E+00 rms(broyden)= 0.16184E+00
rms(prec ) = 0.22030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1943 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -3004.40182083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38684945
PAW double counting = 5634.41992731 -5572.95255540
entropy T*S EENTRO = 0.01467768
eigenvalues EBANDS = -597.40522283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41730474 eV
energy without entropy = -91.43198242 energy(sigma->0) = -91.42219730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8005538E-01 (-0.1325532E-01)
number of electron 49.9999941 magnetization
augmentation part 2.0693522 magnetization
Broyden mixing:
rms(total) = 0.41927E-01 rms(broyden)= 0.41906E-01
rms(prec ) = 0.84174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5852
2.4431 1.0994 1.0994 1.6987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -3020.00910986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38617840
PAW double counting = 5932.76727618 -5871.35196834
entropy T*S EENTRO = 0.01454644
eigenvalues EBANDS = -582.66501205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33724936 eV
energy without entropy = -91.35179580 energy(sigma->0) = -91.34209817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7848762E-02 (-0.4589419E-02)
number of electron 49.9999942 magnetization
augmentation part 2.0583745 magnetization
Broyden mixing:
rms(total) = 0.30563E-01 rms(broyden)= 0.30551E-01
rms(prec ) = 0.52685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6620
2.5063 2.5063 0.9554 1.1711 1.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -3029.95108684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77968907
PAW double counting = 5945.63419747 -5884.23473979
entropy T*S EENTRO = 0.01495532
eigenvalues EBANDS = -573.09325570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32940060 eV
energy without entropy = -91.34435592 energy(sigma->0) = -91.33438571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4877739E-02 (-0.1475467E-02)
number of electron 49.9999942 magnetization
augmentation part 2.0664843 magnetization
Broyden mixing:
rms(total) = 0.15403E-01 rms(broyden)= 0.15394E-01
rms(prec ) = 0.29866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6731
2.8288 1.9791 1.9791 0.9431 1.1544 1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -3030.94294470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67327070
PAW double counting = 5862.17866967 -5800.72956284
entropy T*S EENTRO = 0.01491748
eigenvalues EBANDS = -572.04946852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33427834 eV
energy without entropy = -91.34919582 energy(sigma->0) = -91.33925083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2801866E-02 (-0.2837443E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0665103 magnetization
Broyden mixing:
rms(total) = 0.11238E-01 rms(broyden)= 0.11237E-01
rms(prec ) = 0.19165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8066
3.7058 2.5067 2.1325 1.1651 1.1651 0.9396 1.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -3033.91846245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77902816
PAW double counting = 5884.01115004 -5822.56163503
entropy T*S EENTRO = 0.01492708
eigenvalues EBANDS = -569.18292789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33708020 eV
energy without entropy = -91.35200729 energy(sigma->0) = -91.34205590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3653349E-02 (-0.2514285E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0627314 magnetization
Broyden mixing:
rms(total) = 0.52523E-02 rms(broyden)= 0.52463E-02
rms(prec ) = 0.92167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8585
4.2865 2.5051 2.2310 1.5415 0.9615 1.0355 1.1533 1.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -3035.78822903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80927184
PAW double counting = 5888.83885378 -5827.39341537
entropy T*S EENTRO = 0.01500353
eigenvalues EBANDS = -567.34305818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34073355 eV
energy without entropy = -91.35573708 energy(sigma->0) = -91.34573473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3339985E-02 (-0.8763444E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0643904 magnetization
Broyden mixing:
rms(total) = 0.29120E-02 rms(broyden)= 0.29094E-02
rms(prec ) = 0.50034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9521
5.6587 2.7054 2.3409 1.7056 1.0907 1.0907 0.9232 1.0270 1.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -3035.99572571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79356862
PAW double counting = 5887.13114500 -5825.68239712
entropy T*S EENTRO = 0.01501870
eigenvalues EBANDS = -567.12652291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34407354 eV
energy without entropy = -91.35909224 energy(sigma->0) = -91.34907977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1128593E-02 (-0.1714567E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0637342 magnetization
Broyden mixing:
rms(total) = 0.22513E-02 rms(broyden)= 0.22508E-02
rms(prec ) = 0.35930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9046
5.8799 2.7255 2.1861 1.9440 0.9514 0.9514 1.1380 1.1380 1.0657 1.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -3036.24954181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80178196
PAW double counting = 5890.22114772 -5828.77531825
entropy T*S EENTRO = 0.01502499
eigenvalues EBANDS = -566.87913661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34520213 eV
energy without entropy = -91.36022712 energy(sigma->0) = -91.35021046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1038228E-02 (-0.1768889E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0640628 magnetization
Broyden mixing:
rms(total) = 0.12195E-02 rms(broyden)= 0.12177E-02
rms(prec ) = 0.20903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9993
6.7746 3.1778 2.5407 2.0168 1.1664 1.1664 1.2110 0.9341 0.9341 1.0352
1.0352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -3036.15879897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79309051
PAW double counting = 5886.01863482 -5824.57095478
entropy T*S EENTRO = 0.01500207
eigenvalues EBANDS = -566.96405387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34624036 eV
energy without entropy = -91.36124243 energy(sigma->0) = -91.35124105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4916793E-03 (-0.4289429E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0640535 magnetization
Broyden mixing:
rms(total) = 0.12952E-02 rms(broyden)= 0.12951E-02
rms(prec ) = 0.17265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9834
7.0093 3.4097 2.5676 2.0653 1.7111 1.0002 1.0002 1.1449 1.1449 0.9381
0.9381 0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -3036.17466589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79324398
PAW double counting = 5886.75200106 -5825.30466026
entropy T*S EENTRO = 0.01500483
eigenvalues EBANDS = -566.94849563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34673204 eV
energy without entropy = -91.36173686 energy(sigma->0) = -91.35173365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1879097E-03 (-0.2568206E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0640327 magnetization
Broyden mixing:
rms(total) = 0.60240E-03 rms(broyden)= 0.60192E-03
rms(prec ) = 0.81283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0998
7.4487 4.3148 2.6017 2.6017 1.8057 1.0633 1.0633 1.1576 1.1576 1.2341
0.9528 0.9479 0.9479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -3036.14949505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79225251
PAW double counting = 5885.95992008 -5824.51237375
entropy T*S EENTRO = 0.01501320
eigenvalues EBANDS = -566.97307681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34691995 eV
energy without entropy = -91.36193315 energy(sigma->0) = -91.35192435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1275811E-03 (-0.1704329E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0639517 magnetization
Broyden mixing:
rms(total) = 0.37056E-03 rms(broyden)= 0.37034E-03
rms(prec ) = 0.47778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0767
7.7162 4.4807 2.6802 2.4875 1.7587 1.7587 1.0553 1.0553 1.1541 1.1541
0.9603 0.9603 0.9263 0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -3036.13289665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79177019
PAW double counting = 5886.00362093 -5824.55619885
entropy T*S EENTRO = 0.01501498
eigenvalues EBANDS = -566.98919800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34704753 eV
energy without entropy = -91.36206251 energy(sigma->0) = -91.35205252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2350377E-04 (-0.3600282E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0638915 magnetization
Broyden mixing:
rms(total) = 0.25817E-03 rms(broyden)= 0.25810E-03
rms(prec ) = 0.33295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0566
7.7919 4.6517 2.5765 2.5765 1.9907 1.6547 1.0993 1.0993 1.1653 1.1653
1.2270 1.0851 0.9262 0.9262 0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -3036.15048772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79283908
PAW double counting = 5886.65686622 -5825.20967421
entropy T*S EENTRO = 0.01501320
eigenvalues EBANDS = -566.97246748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34707103 eV
energy without entropy = -91.36208423 energy(sigma->0) = -91.35207543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1283553E-04 (-0.2887821E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0638409 magnetization
Broyden mixing:
rms(total) = 0.18682E-03 rms(broyden)= 0.18668E-03
rms(prec ) = 0.23618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0627
7.8896 4.8341 2.7481 2.5444 2.1466 1.7907 1.7907 1.0828 1.0828 1.1632
1.1632 1.0472 0.9480 0.9480 0.9118 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -3036.15431198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79307393
PAW double counting = 5886.54089888 -5825.09377269
entropy T*S EENTRO = 0.01501033
eigenvalues EBANDS = -566.96882220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34708387 eV
energy without entropy = -91.36209420 energy(sigma->0) = -91.35208731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3290687E-05 (-0.1581845E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0638409 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.88568868
-Hartree energ DENC = -3036.14977056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79280004
PAW double counting = 5886.29646782 -5824.84924753
entropy T*S EENTRO = 0.01501052
eigenvalues EBANDS = -566.97318733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34708716 eV
energy without entropy = -91.36209768 energy(sigma->0) = -91.35209067
--------------------------------------------------------------------------------------------------------
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 -79.7268 2 -79.7057 3 -79.7051 4 -79.7536 5 -93.1521
6 -93.1567 7 -93.1753 8 -93.1626 9 -39.6950 10 -39.6528
11 -39.6783 12 -39.6329 13 -39.7063 14 -39.7120 15 -40.4714
16 -39.6770 17 -39.6790 18 -40.4713
E-fermi : -5.7058 XC(G=0): -2.6040 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3218 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.772 20.581 0.040 0.026 -0.000 -0.051 -0.033 0.000
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-0.020 0.026 0.011 -10.255 0.061 -0.015 12.668 -0.082
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total augmentation occupancy for first ion, spin component: 1
3.020 0.579 0.110 0.069 -0.002 0.044 0.028 -0.001
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0.110 0.103 2.253 -0.027 0.074 0.270 -0.016 0.051
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-0.001 -0.000 0.051 -0.083 0.428 0.015 -0.023 0.082
------------------------ 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 245.24902 1173.61109 -349.97647 -24.85346 -44.60882 -722.78671
Hartree 915.34269 1635.32993 485.46880 -26.41732 -33.70999 -469.65459
E(xc) -204.45274 -203.96884 -204.86272 0.10235 -0.00760 -0.60732
Local -1736.15253 -3367.16246 -727.31240 55.06836 77.97002 1169.09867
n-local 14.40164 13.95703 15.39558 -0.73367 0.20580 0.87440
augment 7.57558 7.03558 8.01135 -0.00690 0.00044 0.76823
Kinetic 747.33287 730.88018 762.43846 -3.15146 -0.03306 22.19843
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1704182 -2.7844375 -3.3043492 0.0078925 -0.1832022 -0.1088964
in kB -5.0795721 -4.4611626 -5.2941534 0.0126452 -0.2935224 -0.1744714
external PRESSURE = -4.9449627 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
-----------------------------------------------------------------------------------------------
-.298E+02 0.176E+03 0.635E+02 0.298E+02 -.189E+03 -.718E+02 0.473E-02 0.129E+02 0.829E+01 0.720E-04 -.115E-03 0.634E-04
-.161E+03 -.525E+02 0.133E+03 0.172E+03 0.562E+02 -.147E+03 -.111E+02 -.364E+01 0.137E+02 0.181E-03 0.157E-03 -.380E-03
0.952E+02 0.624E+02 -.192E+03 -.956E+02 -.693E+02 0.213E+03 0.435E+00 0.686E+01 -.207E+02 -.934E-04 -.780E-04 0.360E-03
0.921E+02 -.147E+03 0.293E+02 -.104E+03 0.153E+03 -.389E+02 0.124E+02 -.601E+01 0.959E+01 -.199E-03 0.269E-03 -.128E-03
0.112E+03 0.141E+03 -.929E+01 -.115E+03 -.143E+03 0.897E+01 0.254E+01 0.246E+01 0.355E+00 -.695E-03 0.777E-04 0.603E-03
-.162E+03 0.894E+02 0.369E+02 0.165E+03 -.909E+02 -.369E+02 -.324E+01 0.149E+01 -.257E-02 0.568E-03 0.112E-02 -.402E-03
0.101E+03 -.981E+02 -.133E+03 -.102E+03 0.999E+02 0.135E+03 0.147E+01 -.183E+01 -.215E+01 0.245E-03 0.496E-04 -.300E-03
-.649E+02 -.157E+03 0.671E+02 0.659E+02 0.160E+03 -.681E+02 -.967E+00 -.313E+01 0.940E+00 -.824E-04 -.660E-03 0.262E-04
0.921E+01 0.419E+02 -.288E+02 -.919E+01 -.445E+02 0.307E+02 -.233E-01 0.264E+01 -.183E+01 -.268E-04 -.312E-04 0.445E-04
0.441E+02 0.153E+02 0.290E+02 -.465E+02 -.153E+02 -.311E+02 0.237E+01 0.371E-01 0.209E+01 -.356E-04 -.361E-06 0.216E-04
-.280E+02 0.264E+02 0.400E+02 0.291E+02 -.278E+02 -.426E+02 -.108E+01 0.146E+01 0.265E+01 0.146E-04 0.329E-04 -.441E-04
-.435E+02 0.124E+02 -.294E+02 0.455E+02 -.126E+02 0.318E+02 -.204E+01 0.214E+00 -.239E+01 0.255E-04 0.512E-04 0.821E-05
0.495E+02 -.192E+02 -.989E+01 -.526E+02 0.200E+02 0.968E+01 0.307E+01 -.838E+00 0.222E+00 0.266E-04 -.114E-05 0.181E-04
-.851E+01 -.242E+02 -.483E+02 0.987E+01 0.254E+02 0.509E+02 -.137E+01 -.118E+01 -.261E+01 0.836E-05 0.139E-04 0.102E-04
-.181E+01 -.159E+02 0.304E+01 0.470E+01 0.202E+02 -.218E+01 -.282E+01 -.414E+01 -.837E+00 0.102E-04 -.383E-04 0.130E-04
0.526E+01 -.289E+02 0.459E+02 -.613E+01 0.302E+02 -.487E+02 0.887E+00 -.128E+01 0.282E+01 0.125E-04 -.243E-04 0.206E-05
-.344E+02 -.373E+02 -.169E+02 0.363E+02 0.392E+02 0.186E+02 -.189E+01 -.188E+01 -.168E+01 -.467E-04 -.243E-04 -.113E-04
0.240E+02 0.713E+01 0.106E+02 -.269E+02 -.114E+02 -.114E+02 0.283E+01 0.416E+01 0.841E+00 0.519E-04 0.399E-05 0.228E-04
-----------------------------------------------------------------------------------------------
-.147E+01 -.832E+01 -.932E+01 0.142E-13 -.373E-13 0.105E-12 0.147E+01 0.833E+01 0.932E+01 0.382E-04 0.798E-03 -.723E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71568 2.25930 4.93083 0.055965 0.020604 -0.018379
5.91223 4.56968 4.15641 -0.056873 0.011859 0.056416
3.13703 3.48916 6.77158 0.014434 -0.008808 -0.033735
3.75306 5.69864 5.35653 -0.013791 -0.002525 0.003595
3.30522 2.19334 5.76559 -0.022475 0.018663 0.035492
6.12962 2.97940 4.50648 -0.004194 -0.010883 0.020133
3.00318 5.12949 6.70369 0.020172 0.009357 -0.017685
5.12183 5.97192 4.48911 0.012817 -0.027943 -0.012050
3.31554 0.97085 6.60881 -0.004114 0.015994 0.016503
2.18733 2.17972 4.78105 0.008000 -0.008303 0.000248
6.63311 2.30392 3.28272 -0.005907 0.011613 0.019910
7.09378 2.87618 5.63970 -0.020177 -0.026504 -0.016671
1.57120 5.51808 6.60284 0.005986 -0.021386 0.012863
3.64805 5.68459 7.92588 -0.011229 -0.017748 -0.019656
3.12761 9.04078 4.71932 0.065496 0.104220 0.015699
4.71546 6.56728 3.19186 0.015227 0.052252 0.013297
6.01775 6.86187 5.28209 0.011734 -0.019320 -0.049307
2.71320 8.43097 4.59609 -0.071071 -0.101143 -0.026673
-----------------------------------------------------------------------------------
total drift: 0.003471 0.012185 0.002104
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3470871592 eV
energy without entropy= -91.3620976803 energy(sigma->0) = -91.35209067
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.980 0.004 4.218
2 1.235 2.975 0.005 4.215
3 1.238 2.967 0.005 4.210
4 1.235 2.977 0.005 4.216
5 0.672 0.955 0.305 1.932
6 0.671 0.953 0.307 1.931
7 0.673 0.955 0.304 1.932
8 0.672 0.954 0.306 1.932
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 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.181
User time (sec): 157.365
System time (sec): 0.816
Elapsed time (sec): 158.345
Maximum memory used (kb): 884556.
Average memory used (kb): N/A
Minor page faults: 151450
Major page faults: 0
Voluntary context switches: 2430