iterations/neb0_image08_iter201_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:52:13
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 0.471 0.227 0.493- 6 1.64 5 1.64
2 0.591 0.457 0.415- 8 1.64 6 1.64
3 0.313 0.348 0.678- 5 1.65 7 1.65
4 0.376 0.568 0.537- 7 1.64 8 1.65
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.450- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.671- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.513 0.597 0.449- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.331 0.096 0.660- 5 1.49
10 0.218 0.220 0.478- 5 1.49
11 0.664 0.231 0.328- 6 1.49
12 0.709 0.289 0.564- 6 1.49
13 0.157 0.551 0.661- 7 1.49
14 0.365 0.568 0.794- 7 1.49
15 0.313 0.902 0.471- 18 0.75
16 0.471 0.658 0.320- 8 1.49
17 0.603 0.686 0.528- 8 1.49
18 0.271 0.842 0.457- 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)
0.471377020 0.226954120 0.493195820
0.591185350 0.457350380 0.414545180
0.313393900 0.348256940 0.677953650
0.376021820 0.568317450 0.537130350
0.330015190 0.219613170 0.576616700
0.612922020 0.298387880 0.450380710
0.300253080 0.512596140 0.671379300
0.512787660 0.597179260 0.449211050
0.331230460 0.096445860 0.660239800
0.218438590 0.219796000 0.477500240
0.663725400 0.231198810 0.327937930
0.708765740 0.288691830 0.564033940
0.156905090 0.551416390 0.661021720
0.364623450 0.568175870 0.793557190
0.312835650 0.902406800 0.471483500
0.471215760 0.658197270 0.319879510
0.603393820 0.685926460 0.528251780
0.270996280 0.841607250 0.456739380
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)
0.47137702 0.22695412 0.49319582
0.59118535 0.45735038 0.41454518
0.31339390 0.34825694 0.67795365
0.37602182 0.56831745 0.53713035
0.33001519 0.21961317 0.57661670
0.61292202 0.29838788 0.45038071
0.30025308 0.51259614 0.67137930
0.51278766 0.59717926 0.44921105
0.33123046 0.09644586 0.66023980
0.21843859 0.21979600 0.47750024
0.66372540 0.23119881 0.32793793
0.70876574 0.28869183 0.56403394
0.15690509 0.55141639 0.66102172
0.36462345 0.56817587 0.79355719
0.31283565 0.90240680 0.47148350
0.47121576 0.65819727 0.31987951
0.60339382 0.68592646 0.52825178
0.27099628 0.84160725 0.45673938
position of ions in cartesian coordinates (Angst):
4.71377020 2.26954120 4.93195820
5.91185350 4.57350380 4.14545180
3.13393900 3.48256940 6.77953650
3.76021820 5.68317450 5.37130350
3.30015190 2.19613170 5.76616700
6.12922020 2.98387880 4.50380710
3.00253080 5.12596140 6.71379300
5.12787660 5.97179260 4.49211050
3.31230460 0.96445860 6.60239800
2.18438590 2.19796000 4.77500240
6.63725400 2.31198810 3.27937930
7.08765740 2.88691830 5.64033940
1.56905090 5.51416390 6.61021720
3.64623450 5.68175870 7.93557190
3.12835650 9.02406800 4.71483500
4.71215760 6.58197270 3.19879510
6.03393820 6.85926460 5.28251780
2.70996280 8.41607250 4.56739380
--------------------------------------------------------------------------------------------------------
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 4052 (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) : 0.3734751E+03 (-0.1427780E+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 = 1068.12317211
-Hartree energ DENC = -2860.08488648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02614037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00857864
eigenvalues EBANDS = -267.32271478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.47510785 eV
energy without entropy = 373.46652920 energy(sigma->0) = 373.47224830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3699608E+03 (-0.3575690E+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 = 1068.12317211
-Hartree energ DENC = -2860.08488648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02614037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00207451
eigenvalues EBANDS = -637.27699438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.51432411 eV
energy without entropy = 3.51224961 energy(sigma->0) = 3.51363261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002062E+03 (-0.9989899E+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 = 1068.12317211
-Hartree energ DENC = -2860.08488648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02614037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01501304
eigenvalues EBANDS = -737.49612950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69187248 eV
energy without entropy = -96.70688552 energy(sigma->0) = -96.69687683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4542748E+01 (-0.4529996E+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 = 1068.12317211
-Hartree energ DENC = -2860.08488648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02614037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01763357
eigenvalues EBANDS = -742.04149771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23462015 eV
energy without entropy = -101.25225372 energy(sigma->0) = -101.24049801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8852423E-01 (-0.8847019E-01)
number of electron 49.9999980 magnetization
augmentation part 2.7035125 magnetization
Broyden mixing:
rms(total) = 0.22668E+01 rms(broyden)= 0.22659E+01
rms(prec ) = 0.27706E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -2860.08488648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02614037
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01730123
eigenvalues EBANDS = -742.12968960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32314438 eV
energy without entropy = -101.34044561 energy(sigma->0) = -101.32891146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8677662E+01 (-0.3105854E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1344574 magnetization
Broyden mixing:
rms(total) = 0.11856E+01 rms(broyden)= 0.11852E+01
rms(prec ) = 0.13176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -2962.16048807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86551428
PAW double counting = 3150.97648793 -3089.36890758
entropy T*S EENTRO = 0.02031523
eigenvalues EBANDS = -636.73672722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64548211 eV
energy without entropy = -92.66579735 energy(sigma->0) = -92.65225386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8566102E+00 (-0.1739791E+00)
number of electron 49.9999988 magnetization
augmentation part 2.0482370 magnetization
Broyden mixing:
rms(total) = 0.47888E+00 rms(broyden)= 0.47882E+00
rms(prec ) = 0.58232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1179 1.4336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -2988.53010101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04035345
PAW double counting = 4854.48712456 -4793.00434345
entropy T*S EENTRO = 0.01724271
eigenvalues EBANDS = -611.55747154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78887196 eV
energy without entropy = -91.80611467 energy(sigma->0) = -91.79461953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3736905E+00 (-0.5374124E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0669219 magnetization
Broyden mixing:
rms(total) = 0.16248E+00 rms(broyden)= 0.16247E+00
rms(prec ) = 0.22116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1941 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -3004.02834915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33709400
PAW double counting = 5616.59103319 -5555.11908209
entropy T*S EENTRO = 0.01500306
eigenvalues EBANDS = -596.96920378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41518146 eV
energy without entropy = -91.43018453 energy(sigma->0) = -91.42018249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8096814E-01 (-0.1322109E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0693104 magnetization
Broyden mixing:
rms(total) = 0.41885E-01 rms(broyden)= 0.41865E-01
rms(prec ) = 0.84211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
2.4382 1.0981 1.0981 1.6773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -3019.71071600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34027595
PAW double counting = 5914.89781661 -5853.47860870
entropy T*S EENTRO = 0.01489927
eigenvalues EBANDS = -582.15620376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33421332 eV
energy without entropy = -91.34911259 energy(sigma->0) = -91.33917974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.7965524E-02 (-0.4488614E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0586225 magnetization
Broyden mixing:
rms(total) = 0.30185E-01 rms(broyden)= 0.30173E-01
rms(prec ) = 0.52492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6593
2.5002 2.5002 0.9568 1.1698 1.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -3029.54504657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72961371
PAW double counting = 5927.98557558 -5866.58147203
entropy T*S EENTRO = 0.01537468
eigenvalues EBANDS = -572.68861649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32624780 eV
energy without entropy = -91.34162248 energy(sigma->0) = -91.33137269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4831503E-02 (-0.1363272E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0663244 magnetization
Broyden mixing:
rms(total) = 0.14781E-01 rms(broyden)= 0.14772E-01
rms(prec ) = 0.29567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
2.8280 1.9586 1.9586 0.9479 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -3030.64028705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63015120
PAW double counting = 5846.22655514 -5784.77367744
entropy T*S EENTRO = 0.01532993
eigenvalues EBANDS = -571.54747439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33107930 eV
energy without entropy = -91.34640923 energy(sigma->0) = -91.33618928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2826404E-02 (-0.2780637E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0661960 magnetization
Broyden mixing:
rms(total) = 0.10545E-01 rms(broyden)= 0.10544E-01
rms(prec ) = 0.18667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7917
3.6384 2.4978 2.1188 1.1613 1.1613 0.9425 1.0220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -3033.64477439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73631642
PAW double counting = 5866.98378211 -5805.53060492
entropy T*S EENTRO = 0.01535359
eigenvalues EBANDS = -568.65230181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33390570 eV
energy without entropy = -91.34925930 energy(sigma->0) = -91.33902357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3617969E-02 (-0.2009494E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0631227 magnetization
Broyden mixing:
rms(total) = 0.47950E-02 rms(broyden)= 0.47903E-02
rms(prec ) = 0.89561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8455
4.1611 2.4690 2.2372 1.5547 0.9543 1.0640 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -3035.39441397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75954720
PAW double counting = 5869.19909390 -5807.74834689
entropy T*S EENTRO = 0.01542954
eigenvalues EBANDS = -566.92715676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33752367 eV
energy without entropy = -91.35295321 energy(sigma->0) = -91.34266685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3489312E-02 (-0.8981640E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0646293 magnetization
Broyden mixing:
rms(total) = 0.34468E-02 rms(broyden)= 0.34442E-02
rms(prec ) = 0.55395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9297
5.5586 2.6819 2.3382 1.6483 1.0883 1.0883 0.9224 1.0205 1.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -3035.68040346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74671131
PAW double counting = 5868.76289407 -5807.30971407
entropy T*S EENTRO = 0.01543742
eigenvalues EBANDS = -566.63426156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34101298 eV
energy without entropy = -91.35645040 energy(sigma->0) = -91.34615879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9374226E-03 (-0.2026684E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0637150 magnetization
Broyden mixing:
rms(total) = 0.26799E-02 rms(broyden)= 0.26791E-02
rms(prec ) = 0.40964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8696
5.7481 2.7036 2.2230 1.8427 1.1354 1.1354 0.9528 0.9528 1.0012 1.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -3035.94533425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75640338
PAW double counting = 5872.62754454 -5811.17749707
entropy T*S EENTRO = 0.01544912
eigenvalues EBANDS = -566.37683943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34195041 eV
energy without entropy = -91.35739952 energy(sigma->0) = -91.34710011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.9419041E-03 (-0.1975715E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0640401 magnetization
Broyden mixing:
rms(total) = 0.12920E-02 rms(broyden)= 0.12897E-02
rms(prec ) = 0.23228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9864
6.7408 3.1461 2.5296 1.9918 1.1626 1.1626 1.1901 0.9447 0.9447 1.0186
1.0186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -3035.86644229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74821212
PAW double counting = 5868.59824526 -5807.14625318
entropy T*S EENTRO = 0.01542968
eigenvalues EBANDS = -566.45040720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34289231 eV
energy without entropy = -91.35832199 energy(sigma->0) = -91.34803554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6824361E-03 (-0.6195732E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0640494 magnetization
Broyden mixing:
rms(total) = 0.14245E-02 rms(broyden)= 0.14244E-02
rms(prec ) = 0.18808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9876
6.9857 3.4468 2.5578 2.1386 1.7056 1.1422 1.1422 0.9431 0.9431 0.9011
0.9727 0.9727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -3035.87444273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74738037
PAW double counting = 5868.92157637 -5807.46986842
entropy T*S EENTRO = 0.01542948
eigenvalues EBANDS = -566.44197312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34357475 eV
energy without entropy = -91.35900423 energy(sigma->0) = -91.34871791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2294425E-03 (-0.2831379E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0641136 magnetization
Broyden mixing:
rms(total) = 0.79803E-03 rms(broyden)= 0.79772E-03
rms(prec ) = 0.10363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0900
7.3499 4.2454 2.5996 2.5996 1.7858 1.0421 1.0421 1.1647 1.1647 1.2973
0.9848 0.9471 0.9471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -3035.83262819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74532897
PAW double counting = 5867.74710343 -5806.29491049
entropy T*S EENTRO = 0.01543369
eigenvalues EBANDS = -566.48245491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34380419 eV
energy without entropy = -91.35923788 energy(sigma->0) = -91.34894875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.1295651E-03 (-0.2843934E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0639045 magnetization
Broyden mixing:
rms(total) = 0.51603E-03 rms(broyden)= 0.51529E-03
rms(prec ) = 0.66362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0504
7.6603 4.4533 2.6271 2.5011 1.8384 1.0481 1.0481 1.5006 1.1574 1.1574
0.9896 0.9896 0.9196 0.8158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -3035.83279193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74582420
PAW double counting = 5868.27005920 -5806.81831698
entropy T*S EENTRO = 0.01543702
eigenvalues EBANDS = -566.48246858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34393375 eV
energy without entropy = -91.35937078 energy(sigma->0) = -91.34907943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1420538E-04 (-0.2366290E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0639007 magnetization
Broyden mixing:
rms(total) = 0.35436E-03 rms(broyden)= 0.35434E-03
rms(prec ) = 0.45444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0525
7.7243 4.6008 2.6327 2.6327 1.9881 1.0909 1.0909 1.4024 1.4024 1.1831
1.1831 1.1160 0.9251 0.9251 0.8901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -3035.84016151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74632987
PAW double counting = 5868.58127482 -5807.12953821
entropy T*S EENTRO = 0.01543498
eigenvalues EBANDS = -566.47561122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34394796 eV
energy without entropy = -91.35938294 energy(sigma->0) = -91.34909295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.1962269E-04 (-0.7861670E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0639215 magnetization
Broyden mixing:
rms(total) = 0.29258E-03 rms(broyden)= 0.29210E-03
rms(prec ) = 0.37414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0279
7.8870 4.7755 2.8366 2.6017 1.8194 1.8194 1.1263 1.1263 1.2406 1.2406
1.1677 1.1677 0.9520 0.9520 0.8669 0.8669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -3035.83999573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74638548
PAW double counting = 5868.38527933 -5806.93352357
entropy T*S EENTRO = 0.01543280
eigenvalues EBANDS = -566.47586920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34396758 eV
energy without entropy = -91.35940039 energy(sigma->0) = -91.34911185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2102885E-05 (-0.1175679E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0639215 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.12317211
-Hartree energ DENC = -3035.84015828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74633439
PAW double counting = 5868.38457352 -5806.93285211
entropy T*S EENTRO = 0.01543389
eigenvalues EBANDS = -566.47562440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34396969 eV
energy without entropy = -91.35940358 energy(sigma->0) = -91.34911432
--------------------------------------------------------------------------------------------------------
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 -79.7076 2 -79.7109 3 -79.6859 4 -79.7386 5 -93.1505
6 -93.1575 7 -93.1657 8 -93.1855 9 -39.6867 10 -39.6384
11 -39.6852 12 -39.6439 13 -39.6984 14 -39.7106 15 -40.4413
16 -39.6669 17 -39.6802 18 -40.4413
E-fermi : -5.7082 XC(G=0): -2.6061 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3105 2.00000
2 -23.7940 2.00000
3 -23.7644 2.00000
4 -23.2319 2.00000
5 -14.3042 2.00000
6 -13.1457 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
13.685 -16.769 -0.031 -0.020 -0.000 0.039 0.025 0.000
-16.769 20.576 0.039 0.025 0.000 -0.050 -0.032 -0.001
-0.031 0.039 -10.244 0.011 -0.038 12.654 -0.015 0.050
-0.020 0.025 0.011 -10.251 0.061 -0.015 12.663 -0.082
-0.000 0.000 -0.038 0.061 -10.359 0.050 -0.082 12.807
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0.025 -0.032 -0.015 12.663 -0.082 0.020 -15.561 0.110
0.000 -0.001 0.050 -0.082 12.807 -0.068 0.110 -15.755
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.108 0.067 0.000 0.044 0.027 0.000
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0.000 0.001 0.074 -0.118 2.489 0.051 -0.083 0.428
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0.000 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 243.27507 1165.33060 -340.48453 -21.46716 -42.68687 -725.72619
Hartree 914.79630 1628.73717 492.30631 -24.15378 -33.12933 -471.88324
E(xc) -204.38656 -203.92012 -204.79415 0.10940 -0.00693 -0.60885
Local -1733.72405 -3352.55658 -743.20048 49.45957 75.77454 1174.35439
n-local 14.24806 13.99699 15.34108 -0.78269 0.26324 0.87682
augment 7.59108 7.04764 8.01036 -0.00928 -0.01098 0.76943
Kinetic 747.01362 730.96626 761.81204 -3.34760 -0.22350 22.21327
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6534243 -2.8649914 -3.4763203 -0.1915438 -0.0198370 -0.0043560
in kB -5.8534335 -4.5902243 -5.5696817 -0.3068871 -0.0317824 -0.0069792
external PRESSURE = -5.3377798 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.176E+03 0.633E+02 0.294E+02 -.189E+03 -.714E+02 0.165E+00 0.126E+02 0.806E+01 0.790E-04 0.870E-04 0.253E-03
-.160E+03 -.524E+02 0.135E+03 0.171E+03 0.557E+02 -.149E+03 -.110E+02 -.340E+01 0.141E+02 0.196E-03 0.282E-03 -.290E-03
0.955E+02 0.631E+02 -.193E+03 -.959E+02 -.698E+02 0.214E+03 0.422E+00 0.680E+01 -.208E+02 -.215E-03 0.258E-04 0.369E-03
0.895E+02 -.147E+03 0.285E+02 -.101E+03 0.152E+03 -.383E+02 0.118E+02 -.548E+01 0.962E+01 -.213E-03 0.336E-03 -.107E-03
0.112E+03 0.142E+03 -.790E+01 -.115E+03 -.144E+03 0.763E+01 0.261E+01 0.217E+01 0.233E+00 -.807E-03 0.586E-04 0.677E-03
-.162E+03 0.899E+02 0.370E+02 0.165E+03 -.914E+02 -.369E+02 -.327E+01 0.146E+01 -.873E-01 0.719E-03 0.756E-03 -.305E-03
0.101E+03 -.983E+02 -.133E+03 -.103E+03 0.100E+03 0.135E+03 0.131E+01 -.197E+01 -.198E+01 0.234E-03 0.775E-04 -.284E-03
-.631E+02 -.159E+03 0.655E+02 0.643E+02 0.162E+03 -.666E+02 -.143E+01 -.291E+01 0.113E+01 -.292E-03 -.304E-03 0.156E-03
0.917E+01 0.420E+02 -.284E+02 -.916E+01 -.445E+02 0.302E+02 -.295E-01 0.263E+01 -.180E+01 -.515E-04 -.621E-04 0.650E-04
0.441E+02 0.150E+02 0.292E+02 -.464E+02 -.150E+02 -.313E+02 0.235E+01 -.200E-02 0.209E+01 -.699E-04 -.348E-05 0.287E-04
-.281E+02 0.264E+02 0.399E+02 0.291E+02 -.278E+02 -.425E+02 -.109E+01 0.144E+01 0.265E+01 0.510E-04 -.639E-07 -.736E-04
-.435E+02 0.123E+02 -.295E+02 0.455E+02 -.126E+02 0.319E+02 -.203E+01 0.201E+00 -.241E+01 0.624E-04 0.429E-04 0.369E-04
0.494E+02 -.193E+02 -.981E+01 -.525E+02 0.201E+02 0.960E+01 0.306E+01 -.832E+00 0.226E+00 0.104E-04 0.257E-05 0.348E-04
-.848E+01 -.242E+02 -.483E+02 0.983E+01 0.254E+02 0.509E+02 -.137E+01 -.119E+01 -.261E+01 0.111E-04 0.307E-04 0.257E-04
-.182E+01 -.160E+02 0.243E+01 0.457E+01 0.200E+02 -.146E+01 -.279E+01 -.405E+01 -.981E+00 0.274E-04 -.289E-04 0.302E-04
0.545E+01 -.291E+02 0.455E+02 -.632E+01 0.304E+02 -.481E+02 0.893E+00 -.129E+01 0.278E+01 0.502E-05 0.125E-04 -.176E-04
-.344E+02 -.371E+02 -.168E+02 0.362E+02 0.390E+02 0.184E+02 -.190E+01 -.186E+01 -.166E+01 -.454E-04 0.448E-05 0.713E-05
0.240E+02 0.683E+01 0.114E+02 -.268E+02 -.109E+02 -.123E+02 0.280E+01 0.407E+01 0.986E+00 0.552E-04 -.564E-05 0.334E-04
-----------------------------------------------------------------------------------------------
-.477E+00 -.839E+01 -.965E+01 -.284E-13 -.107E-12 -.888E-13 0.480E+00 0.841E+01 0.965E+01 -.243E-03 0.131E-02 0.639E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71377 2.26954 4.93196 0.022123 -0.005452 -0.008228
5.91185 4.57350 4.14545 -0.011789 -0.052239 0.036331
3.13394 3.48257 6.77954 -0.014945 0.092927 0.038461
3.76022 5.68317 5.37130 0.205955 0.130496 -0.199013
3.30015 2.19613 5.76617 0.036552 -0.035851 -0.043227
6.12922 2.98388 4.50381 -0.050819 0.003013 0.009764
3.00253 5.12596 6.71379 -0.008475 -0.086685 0.020015
5.12788 5.97179 4.49211 -0.184404 0.046784 0.069901
3.31230 0.96446 6.60240 -0.014931 0.061186 -0.030663
2.18439 2.19796 4.77500 0.037226 -0.032649 0.037595
6.63725 2.31199 3.27938 -0.014903 -0.004445 0.037654
7.08766 2.88692 5.64034 0.007244 -0.032715 -0.005144
1.56905 5.51416 6.61022 0.031807 -0.022711 0.012493
3.64623 5.68176 7.93557 -0.016101 -0.022082 -0.003031
3.12836 9.02407 4.71483 -0.032120 -0.036704 -0.013619
4.71216 6.58197 3.19880 0.024905 0.007754 0.096287
6.03394 6.85926 5.28252 -0.043094 -0.052084 -0.060178
2.70996 8.41607 4.56739 0.025771 0.041458 0.004602
-----------------------------------------------------------------------------------
total drift: 0.002906 0.013686 0.004844
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3439696859 eV
energy without entropy= -91.3594035755 energy(sigma->0) = -91.34911432
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.004 4.217
2 1.235 2.976 0.005 4.216
3 1.238 2.967 0.005 4.210
4 1.234 2.976 0.005 4.215
5 0.672 0.953 0.305 1.929
6 0.671 0.953 0.307 1.931
7 0.673 0.955 0.305 1.933
8 0.671 0.949 0.303 1.924
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
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): 159.611
User time (sec): 158.731
System time (sec): 0.880
Elapsed time (sec): 159.841
Maximum memory used (kb): 889592.
Average memory used (kb): N/A
Minor page faults: 179769
Major page faults: 0
Voluntary context switches: 2659