./iterations/neb0_image05_iter228_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 07:08:14
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 0.474 0.251 0.491- 6 1.64 5 1.65
2 0.570 0.503 0.509- 6 1.65 8 1.65
3 0.272 0.366 0.632- 5 1.64 7 1.64
4 0.172 0.603 0.530- 18 1.02 7 1.67
5 0.326 0.229 0.560- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.606 0.347 0.470- 12 1.48 11 1.49 1 1.64 2 1.65
7 0.237 0.523 0.662- 14 1.48 13 1.49 3 1.64 4 1.67
8 0.572 0.656 0.449- 15 1.50 17 1.50 16 1.51 2 1.65
9 0.338 0.122 0.662- 5 1.48
10 0.230 0.184 0.455- 5 1.49
11 0.647 0.338 0.327- 6 1.49
12 0.713 0.297 0.560- 6 1.48
13 0.137 0.524 0.772- 7 1.49
14 0.364 0.594 0.691- 7 1.48
15 0.497 0.740 0.549- 8 1.50
16 0.497 0.657 0.318- 8 1.51
17 0.712 0.707 0.428- 8 1.50
18 0.247 0.631 0.467- 4 1.02
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)
0.474361470 0.251403010 0.491259560
0.570414950 0.502811270 0.508648300
0.272476910 0.365819460 0.632174400
0.172208540 0.603042870 0.530124580
0.325962760 0.229244580 0.559718060
0.605799240 0.346617240 0.470146360
0.236919820 0.523151830 0.661634940
0.571890060 0.656453580 0.448905800
0.338124750 0.122181630 0.661533110
0.229747320 0.183713430 0.455290410
0.646714200 0.338089990 0.327018530
0.712525990 0.296961730 0.560157960
0.136532610 0.524434160 0.772054090
0.363555060 0.594065240 0.690792810
0.496671850 0.739658840 0.549122090
0.496988940 0.657137380 0.318184180
0.711887830 0.707176090 0.427588630
0.247303720 0.630555720 0.466704390
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)
0.47436147 0.25140301 0.49125956
0.57041495 0.50281127 0.50864830
0.27247691 0.36581946 0.63217440
0.17220854 0.60304287 0.53012458
0.32596276 0.22924458 0.55971806
0.60579924 0.34661724 0.47014636
0.23691982 0.52315183 0.66163494
0.57189006 0.65645358 0.44890580
0.33812475 0.12218163 0.66153311
0.22974732 0.18371343 0.45529041
0.64671420 0.33808999 0.32701853
0.71252599 0.29696173 0.56015796
0.13653261 0.52443416 0.77205409
0.36355506 0.59406524 0.69079281
0.49667185 0.73965884 0.54912209
0.49698894 0.65713738 0.31818418
0.71188783 0.70717609 0.42758863
0.24730372 0.63055572 0.46670439
position of ions in cartesian coordinates (Angst):
4.74361470 2.51403010 4.91259560
5.70414950 5.02811270 5.08648300
2.72476910 3.65819460 6.32174400
1.72208540 6.03042870 5.30124580
3.25962760 2.29244580 5.59718060
6.05799240 3.46617240 4.70146360
2.36919820 5.23151830 6.61634940
5.71890060 6.56453580 4.48905800
3.38124750 1.22181630 6.61533110
2.29747320 1.83713430 4.55290410
6.46714200 3.38089990 3.27018530
7.12525990 2.96961730 5.60157960
1.36532610 5.24434160 7.72054090
3.63555060 5.94065240 6.90792810
4.96671850 7.39658840 5.49122090
4.96988940 6.57137380 3.18184180
7.11887830 7.07176090 4.27588630
2.47303720 6.30555720 4.66704390
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1345
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) : 0.3663839E+03 (-0.1428795E+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 = 908.92004146
-Hartree energ DENC = -2706.54669675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79455388
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00523994
eigenvalues EBANDS = -268.51401738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.38393915 eV
energy without entropy = 366.37869920 energy(sigma->0) = 366.38219250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3637301E+03 (-0.3503732E+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 = 908.92004146
-Hartree energ DENC = -2706.54669675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79455388
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00248895
eigenvalues EBANDS = -632.24140708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.65379846 eV
energy without entropy = 2.65130951 energy(sigma->0) = 2.65296881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9803316E+02 (-0.9768927E+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 = 908.92004146
-Hartree energ DENC = -2706.54669675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79455388
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01700909
eigenvalues EBANDS = -730.28908423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.37935855 eV
energy without entropy = -95.39636765 energy(sigma->0) = -95.38502825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4502327E+01 (-0.4492066E+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 = 908.92004146
-Hartree energ DENC = -2706.54669675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79455388
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02264574
eigenvalues EBANDS = -734.79704808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.88168576 eV
energy without entropy = -99.90433149 energy(sigma->0) = -99.88923434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9074846E-01 (-0.9070527E-01)
number of electron 50.0000066 magnetization
augmentation part 2.6530174 magnetization
Broyden mixing:
rms(total) = 0.22037E+01 rms(broyden)= 0.22027E+01
rms(prec ) = 0.27116E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2706.54669675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79455388
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02229054
eigenvalues EBANDS = -734.88744134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.97243422 eV
energy without entropy = -99.99472476 energy(sigma->0) = -99.97986440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8470417E+01 (-0.3064134E+01)
number of electron 50.0000055 magnetization
augmentation part 2.0877263 magnetization
Broyden mixing:
rms(total) = 0.11613E+01 rms(broyden)= 0.11609E+01
rms(prec ) = 0.12944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2808.16781561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.48026367
PAW double counting = 3087.55053608 -3025.92831157
entropy T*S EENTRO = 0.03135306
eigenvalues EBANDS = -630.02323508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.50201680 eV
energy without entropy = -91.53336986 energy(sigma->0) = -91.51246782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8084875E+00 (-0.1722799E+00)
number of electron 50.0000053 magnetization
augmentation part 2.0068471 magnetization
Broyden mixing:
rms(total) = 0.48195E+00 rms(broyden)= 0.48189E+00
rms(prec ) = 0.58756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
1.1269 1.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2833.35044749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.49754008
PAW double counting = 4669.26444294 -4607.72402032
entropy T*S EENTRO = 0.02912879
eigenvalues EBANDS = -605.96536591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69352926 eV
energy without entropy = -90.72265804 energy(sigma->0) = -90.70323885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3761495E+00 (-0.5470407E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0286783 magnetization
Broyden mixing:
rms(total) = 0.16495E+00 rms(broyden)= 0.16494E+00
rms(prec ) = 0.22586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.1986 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2848.55129429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.73956645
PAW double counting = 5391.33320939 -5329.79727501
entropy T*S EENTRO = 0.02580120
eigenvalues EBANDS = -591.62258020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31737980 eV
energy without entropy = -90.34318100 energy(sigma->0) = -90.32598020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8437379E-01 (-0.1314379E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0319567 magnetization
Broyden mixing:
rms(total) = 0.43243E-01 rms(broyden)= 0.43218E-01
rms(prec ) = 0.86696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.3593 1.1129 1.1129 1.4381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2864.21391360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.73853637
PAW double counting = 5689.96776350 -5628.48864980
entropy T*S EENTRO = 0.02678157
eigenvalues EBANDS = -576.81871672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23300602 eV
energy without entropy = -90.25978758 energy(sigma->0) = -90.24193321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7511242E-02 (-0.4044642E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0216735 magnetization
Broyden mixing:
rms(total) = 0.31008E-01 rms(broyden)= 0.30993E-01
rms(prec ) = 0.55147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
2.2431 2.2431 0.9158 1.1202 1.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2872.40592395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08211821
PAW double counting = 5725.59941714 -5664.13477439
entropy T*S EENTRO = 0.02647925
eigenvalues EBANDS = -568.94800369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22549477 eV
energy without entropy = -90.25197402 energy(sigma->0) = -90.23432119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2970218E-02 (-0.5483131E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0234013 magnetization
Broyden mixing:
rms(total) = 0.13598E-01 rms(broyden)= 0.13596E-01
rms(prec ) = 0.34325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5297
2.5697 2.1713 1.0309 1.0309 1.1879 1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2873.78722237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05656939
PAW double counting = 5680.62103776 -5619.12708481
entropy T*S EENTRO = 0.02641958
eigenvalues EBANDS = -567.57337721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22846499 eV
energy without entropy = -90.25488457 energy(sigma->0) = -90.23727152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2943125E-02 (-0.5953131E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0280918 magnetization
Broyden mixing:
rms(total) = 0.12528E-01 rms(broyden)= 0.12518E-01
rms(prec ) = 0.24241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4843
2.7210 2.4205 1.1117 1.1117 0.8734 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2876.20041224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11355665
PAW double counting = 5669.20133989 -5607.69196104
entropy T*S EENTRO = 0.02605157
eigenvalues EBANDS = -565.23517560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23140812 eV
energy without entropy = -90.25745969 energy(sigma->0) = -90.24009197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.2472837E-02 (-0.1261512E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0259754 magnetization
Broyden mixing:
rms(total) = 0.68457E-02 rms(broyden)= 0.68443E-02
rms(prec ) = 0.15616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6323
3.4146 2.6629 1.8163 1.1011 1.1011 0.8526 1.0548 1.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2877.55479831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13739390
PAW double counting = 5664.86670668 -5603.35852404
entropy T*S EENTRO = 0.02617703
eigenvalues EBANDS = -563.90602888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23388095 eV
energy without entropy = -90.26005798 energy(sigma->0) = -90.24260663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3926152E-02 (-0.1440046E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0251238 magnetization
Broyden mixing:
rms(total) = 0.56039E-02 rms(broyden)= 0.56009E-02
rms(prec ) = 0.92035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6724
4.1675 2.5757 2.2438 0.9888 0.9888 1.1194 1.1194 0.9605 0.8882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2878.99450276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15157701
PAW double counting = 5665.21218146 -5603.70042101
entropy T*S EENTRO = 0.02620177
eigenvalues EBANDS = -562.48803625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23780711 eV
energy without entropy = -90.26400888 energy(sigma->0) = -90.24654103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2026195E-02 (-0.2770382E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0244408 magnetization
Broyden mixing:
rms(total) = 0.42073E-02 rms(broyden)= 0.42064E-02
rms(prec ) = 0.65790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7569
5.0642 2.5541 2.4057 1.1071 1.1071 1.3357 1.1147 1.1147 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2879.52769248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16575309
PAW double counting = 5669.52569112 -5608.01691842
entropy T*S EENTRO = 0.02610838
eigenvalues EBANDS = -561.96796764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23983330 eV
energy without entropy = -90.26594168 energy(sigma->0) = -90.24853609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1964764E-02 (-0.7132461E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0255227 magnetization
Broyden mixing:
rms(total) = 0.33266E-02 rms(broyden)= 0.33228E-02
rms(prec ) = 0.47567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8011
5.9742 2.7821 2.3902 1.8027 1.0255 1.0255 1.0889 1.0889 0.9348 0.8493
0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2879.59604203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15570881
PAW double counting = 5665.03344706 -5603.52271957
entropy T*S EENTRO = 0.02609151
eigenvalues EBANDS = -561.89347651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24179806 eV
energy without entropy = -90.26788958 energy(sigma->0) = -90.25049524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5588399E-03 (-0.9168089E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0257077 magnetization
Broyden mixing:
rms(total) = 0.26968E-02 rms(broyden)= 0.26964E-02
rms(prec ) = 0.36340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7739
6.2818 2.8876 2.4908 1.8211 0.9899 0.9899 1.1213 1.1213 0.9815 0.9815
0.8102 0.8102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2879.55042204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14991819
PAW double counting = 5664.60461103 -5603.09317682
entropy T*S EENTRO = 0.02607244
eigenvalues EBANDS = -561.93455238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24235690 eV
energy without entropy = -90.26842935 energy(sigma->0) = -90.25104772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3196628E-03 (-0.9012589E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0255763 magnetization
Broyden mixing:
rms(total) = 0.11487E-02 rms(broyden)= 0.11473E-02
rms(prec ) = 0.16720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8270
6.7282 3.1146 2.3993 2.2637 1.0419 1.0419 1.3056 1.1075 1.1075 0.9750
0.9750 0.8455 0.8455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2879.59206123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15120710
PAW double counting = 5666.62458588 -5605.11302667
entropy T*S EENTRO = 0.02611819
eigenvalues EBANDS = -561.89469251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24267657 eV
energy without entropy = -90.26879476 energy(sigma->0) = -90.25138263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3256983E-03 (-0.5426234E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0253285 magnetization
Broyden mixing:
rms(total) = 0.72468E-03 rms(broyden)= 0.72394E-03
rms(prec ) = 0.10211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8813
7.3941 3.7591 2.5030 2.3887 1.5806 0.9951 0.9951 1.0641 1.0641 0.9975
0.9975 0.9104 0.8442 0.8442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2879.57614873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15013976
PAW double counting = 5667.19665814 -5605.68510599
entropy T*S EENTRO = 0.02614306
eigenvalues EBANDS = -561.90988117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24300227 eV
energy without entropy = -90.26914532 energy(sigma->0) = -90.25171662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1031631E-03 (-0.5906539E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0253133 magnetization
Broyden mixing:
rms(total) = 0.63564E-03 rms(broyden)= 0.63561E-03
rms(prec ) = 0.83306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9459
7.5661 4.2906 2.5751 2.5751 2.0100 1.0621 1.0621 1.1157 1.1157 1.1480
1.1480 0.9178 0.9178 0.8420 0.8420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2879.56649487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14959143
PAW double counting = 5667.31956332 -5605.80791653
entropy T*S EENTRO = 0.02614335
eigenvalues EBANDS = -561.91918480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24310543 eV
energy without entropy = -90.26924878 energy(sigma->0) = -90.25181988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.5427339E-04 (-0.1469678E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0253672 magnetization
Broyden mixing:
rms(total) = 0.22003E-03 rms(broyden)= 0.21953E-03
rms(prec ) = 0.30134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9017
7.6610 4.5560 2.8077 2.4773 2.0530 1.0512 1.0512 1.2393 1.0652 1.0652
1.0292 1.0292 0.8630 0.8630 0.8077 0.8077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2879.55491883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14944149
PAW double counting = 5666.62216562 -5605.11057600
entropy T*S EENTRO = 0.02613514
eigenvalues EBANDS = -561.93059978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24315970 eV
energy without entropy = -90.26929484 energy(sigma->0) = -90.25187141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5866399E-05 (-0.4250979E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0253672 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.92004146
-Hartree energ DENC = -2879.56184079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14982129
PAW double counting = 5666.59200993 -5605.08059144
entropy T*S EENTRO = 0.02613306
eigenvalues EBANDS = -561.92389027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24316557 eV
energy without entropy = -90.26929863 energy(sigma->0) = -90.25187659
--------------------------------------------------------------------------------------------------------
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 -79.7973 2 -79.8080 3 -79.6145 4 -79.3987 5 -93.1731
6 -93.2233 7 -92.8031 8 -92.9408 9 -39.6806 10 -39.7209
11 -39.7827 12 -39.7833 13 -39.5101 14 -39.2785 15 -39.8085
16 -39.8326 17 -39.8847 18 -43.2815
E-fermi : -5.8012 XC(G=0): -2.6408 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2055 2.00000
2 -23.8478 2.00000
3 -23.6019 2.00000
4 -23.2920 2.00000
5 -14.1188 2.00000
6 -13.3984 2.00000
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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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-16.785 20.598 0.046 0.027 -0.008 -0.058 -0.034 0.010
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-0.021 0.027 0.011 -10.259 0.043 -0.015 12.674 -0.058
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 646.27175 987.96845 -725.32216 -59.24874 -71.45771 -401.76248
Hartree 1311.62190 1420.94058 147.00789 -44.62371 -39.92464 -268.68630
E(xc) -203.81550 -203.27951 -204.13995 -0.01901 -0.07658 -0.39077
Local -2536.78467 -2967.18960 -11.49649 104.27495 106.01772 653.21373
n-local 17.24360 16.78165 17.11787 0.80010 -1.17869 -0.72405
augment 7.11517 6.76103 7.55850 -0.15846 0.44574 0.95145
Kinetic 746.27233 727.15582 757.73320 -1.46935 6.10815 18.83543
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5423669 -3.3285119 -4.0080916 -0.4442183 -0.0660143 1.4370150
in kB -7.2776772 -5.3328663 -6.4216735 -0.7117164 -0.1057666 2.3023529
external PRESSURE = -6.3440723 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
-----------------------------------------------------------------------------------------------
-.495E+02 0.170E+03 0.764E+02 0.520E+02 -.184E+03 -.852E+02 -.281E+01 0.146E+02 0.872E+01 0.565E-05 -.992E-03 -.252E-03
-.864E+02 -.708E+02 -.416E+02 0.792E+02 0.710E+02 0.611E+02 0.736E+01 -.422E+00 -.196E+02 0.829E-04 0.391E-03 0.618E-03
0.936E+02 0.665E+02 -.116E+03 -.975E+02 -.699E+02 0.126E+03 0.379E+01 0.301E+01 -.926E+01 -.424E-03 0.141E-04 0.555E-03
0.161E+03 -.122E+03 0.741E+02 -.199E+03 0.127E+03 -.764E+02 0.395E+02 -.537E+01 0.119E+01 -.704E-03 -.152E-03 0.581E-03
0.807E+02 0.155E+03 -.213E+01 -.828E+02 -.159E+03 0.267E+01 0.209E+01 0.358E+01 -.461E+00 0.567E-03 -.876E-03 -.231E-03
-.153E+03 0.637E+02 0.575E+02 0.157E+03 -.648E+02 -.587E+02 -.335E+01 0.122E+01 0.114E+01 0.532E-04 -.123E-02 -.191E-03
0.389E+02 -.724E+02 -.141E+03 -.373E+02 0.759E+02 0.143E+03 -.163E+01 -.315E+01 -.198E+01 -.775E-03 0.129E-02 -.331E-03
-.425E+02 -.145E+03 0.604E+02 0.419E+02 0.148E+03 -.614E+02 0.539E+00 -.223E+01 0.101E+01 -.493E-04 0.118E-02 -.395E-03
0.373E+01 0.408E+02 -.323E+02 -.342E+01 -.432E+02 0.346E+02 -.247E+00 0.233E+01 -.219E+01 0.206E-04 -.173E-03 0.130E-03
0.339E+02 0.269E+02 0.311E+02 -.359E+02 -.278E+02 -.334E+02 0.205E+01 0.993E+00 0.218E+01 0.408E-04 -.732E-04 -.168E-04
-.243E+02 0.105E+02 0.479E+02 0.252E+02 -.107E+02 -.509E+02 -.866E+00 0.204E+00 0.302E+01 0.412E-04 -.649E-04 -.138E-03
-.416E+02 0.208E+02 -.220E+02 0.440E+02 -.219E+02 0.240E+02 -.231E+01 0.109E+01 -.196E+01 0.831E-04 -.268E-04 0.817E-04
0.308E+02 -.715E+01 -.434E+02 -.329E+02 0.724E+01 0.456E+02 0.212E+01 -.147E-01 -.236E+01 -.768E-04 0.564E-04 0.352E-04
-.225E+02 -.302E+02 -.335E+02 0.253E+02 0.317E+02 0.344E+02 -.274E+01 -.155E+01 -.587E+00 -.178E-04 0.144E-03 0.927E-04
0.419E+01 -.363E+02 -.186E+02 -.551E+01 0.380E+02 0.204E+02 0.153E+01 -.166E+01 -.207E+01 -.711E-04 0.161E-03 0.573E-04
0.960E+01 -.163E+02 0.429E+02 -.110E+02 0.164E+02 -.454E+02 0.147E+01 -.982E-02 0.262E+01 -.223E-04 0.965E-04 -.934E-04
-.342E+02 -.240E+02 0.111E+02 0.369E+02 0.249E+02 -.115E+02 -.286E+01 -.104E+01 0.435E+00 -.246E-04 0.250E-04 -.429E-04
-.403E+02 -.400E+02 0.657E+02 0.437E+02 0.416E+02 -.690E+02 -.490E+01 -.197E+01 0.443E+01 -.673E-03 -.206E-03 0.589E-03
-----------------------------------------------------------------------------------------------
-.388E+02 -.967E+01 0.157E+02 0.568E-13 0.426E-13 0.284E-13 0.388E+02 0.966E+01 -.157E+02 -.194E-02 -.438E-03 0.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74361 2.51403 4.91260 -0.272419 -0.011832 -0.010260
5.70415 5.02811 5.08648 0.188768 -0.261576 -0.032493
2.72477 3.65819 6.32174 -0.034248 -0.411765 -0.176148
1.72209 6.03043 5.30125 1.400540 0.214136 -1.081548
3.25963 2.29245 5.59718 0.020489 0.151239 0.082073
6.05799 3.46617 4.70146 -0.022868 0.035003 -0.036749
2.36920 5.23152 6.61635 0.008558 0.296774 -0.032626
5.71890 6.56454 4.48906 -0.146864 0.202813 -0.013782
3.38125 1.22182 6.61533 0.065813 -0.019929 0.142913
2.29747 1.83713 4.55290 0.062901 0.152306 -0.081071
6.46714 3.38090 3.27019 -0.012741 0.010094 -0.001677
7.12526 2.96962 5.60158 0.090806 0.026561 0.071289
1.36533 5.24434 7.72054 0.046044 0.078532 -0.205113
3.63555 5.94065 6.90793 0.076991 -0.064297 0.314968
4.96672 7.39659 5.49122 0.210362 -0.003071 -0.222795
4.96989 6.57137 3.18184 0.106011 0.072382 0.106515
7.11888 7.07176 4.27589 -0.223741 -0.070597 0.057099
2.47304 6.30556 4.66704 -1.564402 -0.396775 1.119404
-----------------------------------------------------------------------------------
total drift: -0.007299 -0.015239 0.001231
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2431655680 eV
energy without entropy= -90.2692986263 energy(sigma->0) = -90.25187659
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.215
2 1.236 2.969 0.005 4.210
3 1.231 2.986 0.004 4.221
4 1.252 2.903 0.010 4.164
5 0.669 0.952 0.308 1.929
6 0.672 0.959 0.308 1.939
7 0.675 0.960 0.297 1.932
8 0.687 0.971 0.200 1.858
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.149 0.001 0.000 0.149
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.149
18 0.142 0.004 0.000 0.147
--------------------------------------------------
tot 9.16 15.68 1.14 25.98
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 159.746
User time (sec): 158.950
System time (sec): 0.796
Elapsed time (sec): 159.924
Maximum memory used (kb): 894900.
Average memory used (kb): N/A
Minor page faults: 146455
Major page faults: 0
Voluntary context switches: 2486