iterations/neb0_image05_iter72_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 2024.09.29 23:50:10
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 0.469 0.223 0.485- 5 1.64 6 1.66
2 0.527 0.477 0.417- 6 1.63 8 1.69
3 0.329 0.359 0.674- 7 1.63 5 1.66
4 0.346 0.599 0.550- 18 1.02 7 1.68 8 2.03
5 0.331 0.226 0.574- 9 1.48 10 1.48 1 1.64 3 1.66
6 0.589 0.328 0.443- 11 1.50 12 1.50 2 1.63 1 1.66
7 0.289 0.517 0.685- 13 1.48 14 1.48 3 1.63 4 1.68
8 0.504 0.643 0.429- 16 1.49 17 1.51 15 1.65 2 1.69 4 2.03
9 0.328 0.108 0.663- 5 1.48
10 0.215 0.233 0.483- 5 1.48
11 0.653 0.276 0.319- 6 1.50
12 0.687 0.339 0.556- 6 1.50
13 0.143 0.539 0.679- 7 1.48
14 0.350 0.572 0.808- 7 1.48
15 0.393 0.766 0.430- 8 1.65
16 0.533 0.678 0.287- 8 1.49
17 0.599 0.696 0.533- 8 1.51
18 0.324 0.693 0.517- 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)
0.468578900 0.222962690 0.485308370
0.527398490 0.476875140 0.416567210
0.328813130 0.358938330 0.673800900
0.346139140 0.599098700 0.550153720
0.331230980 0.226251830 0.574314820
0.589375330 0.328220670 0.443292950
0.288924750 0.516529230 0.684596600
0.503516210 0.643380760 0.429392230
0.327988310 0.108291340 0.662858690
0.215426550 0.232838170 0.482681310
0.653462630 0.275922070 0.318663810
0.687129590 0.339160030 0.555990720
0.142571460 0.539434490 0.678814560
0.349896330 0.571601510 0.808292320
0.392888670 0.766309500 0.429963460
0.533369610 0.677804920 0.287143140
0.599358110 0.696346570 0.532687450
0.324017910 0.692551990 0.516535710
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)
0.46857890 0.22296269 0.48530837
0.52739849 0.47687514 0.41656721
0.32881313 0.35893833 0.67380090
0.34613914 0.59909870 0.55015372
0.33123098 0.22625183 0.57431482
0.58937533 0.32822067 0.44329295
0.28892475 0.51652923 0.68459660
0.50351621 0.64338076 0.42939223
0.32798831 0.10829134 0.66285869
0.21542655 0.23283817 0.48268131
0.65346263 0.27592207 0.31866381
0.68712959 0.33916003 0.55599072
0.14257146 0.53943449 0.67881456
0.34989633 0.57160151 0.80829232
0.39288867 0.76630950 0.42996346
0.53336961 0.67780492 0.28714314
0.59935811 0.69634657 0.53268745
0.32401791 0.69255199 0.51653571
position of ions in cartesian coordinates (Angst):
4.68578900 2.22962690 4.85308370
5.27398490 4.76875140 4.16567210
3.28813130 3.58938330 6.73800900
3.46139140 5.99098700 5.50153720
3.31230980 2.26251830 5.74314820
5.89375330 3.28220670 4.43292950
2.88924750 5.16529230 6.84596600
5.03516210 6.43380760 4.29392230
3.27988310 1.08291340 6.62858690
2.15426550 2.32838170 4.82681310
6.53462630 2.75922070 3.18663810
6.87129590 3.39160030 5.55990720
1.42571460 5.39434490 6.78814560
3.49896330 5.71601510 8.08292320
3.92888670 7.66309500 4.29963460
5.33369610 6.77804920 2.87143140
5.99358110 6.96346570 5.32687450
3.24017910 6.92551990 5.16535710
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
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 : 632
total energy-change (2. order) : 0.3732161E+03 (-0.1430910E+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 = 1137.21352510
-Hartree energ DENC = -2929.67961221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66304362
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00867159
eigenvalues EBANDS = -267.71432253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.21612356 eV
energy without entropy = 373.20745197 energy(sigma->0) = 373.21323303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3692767E+03 (-0.3573552E+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 = 1137.21352510
-Hartree energ DENC = -2929.67961221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66304362
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00386353
eigenvalues EBANDS = -636.98618767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.93945035 eV
energy without entropy = 3.93558682 energy(sigma->0) = 3.93816251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9782775E+02 (-0.9747279E+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 = 1137.21352510
-Hartree energ DENC = -2929.67961221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66304362
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01178808
eigenvalues EBANDS = -734.82186645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.88830388 eV
energy without entropy = -93.90009196 energy(sigma->0) = -93.89223324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4675927E+01 (-0.4663771E+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 = 1137.21352510
-Hartree energ DENC = -2929.67961221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66304362
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159845
eigenvalues EBANDS = -739.49760373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.56423079 eV
energy without entropy = -98.57582924 energy(sigma->0) = -98.56809694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1016281E+00 (-0.1015859E+00)
number of electron 49.9999986 magnetization
augmentation part 2.6636636 magnetization
Broyden mixing:
rms(total) = 0.21821E+01 rms(broyden)= 0.21812E+01
rms(prec ) = 0.26805E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -2929.67961221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.66304362
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159801
eigenvalues EBANDS = -739.59923140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.66585889 eV
energy without entropy = -98.67745690 energy(sigma->0) = -98.66972490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8242069E+01 (-0.2874090E+01)
number of electron 49.9999988 magnetization
augmentation part 2.1142157 magnetization
Broyden mixing:
rms(total) = 0.11180E+01 rms(broyden)= 0.11176E+01
rms(prec ) = 0.12551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
1.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3028.49149731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14587305
PAW double counting = 3062.36025181 -3000.68874193
entropy T*S EENTRO = 0.01199591
eigenvalues EBANDS = -637.61034751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42378968 eV
energy without entropy = -90.43578559 energy(sigma->0) = -90.42778832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8396903E+00 (-0.1767192E+00)
number of electron 49.9999988 magnetization
augmentation part 2.0286532 magnetization
Broyden mixing:
rms(total) = 0.46672E+00 rms(broyden)= 0.46665E+00
rms(prec ) = 0.57361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
1.1311 1.4297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3054.24382840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20354158
PAW double counting = 4606.68719956 -4545.12241482
entropy T*S EENTRO = 0.01172711
eigenvalues EBANDS = -612.96900069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58409936 eV
energy without entropy = -89.59582646 energy(sigma->0) = -89.58800839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3795473E+00 (-0.5937318E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0493431 magnetization
Broyden mixing:
rms(total) = 0.15436E+00 rms(broyden)= 0.15435E+00
rms(prec ) = 0.21725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
2.1596 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3069.19816700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42443184
PAW double counting = 5295.28219368 -5233.71512943
entropy T*S EENTRO = 0.01162650
eigenvalues EBANDS = -598.85818397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20455209 eV
energy without entropy = -89.21617859 energy(sigma->0) = -89.20842759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8244056E-01 (-0.1235345E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0528443 magnetization
Broyden mixing:
rms(total) = 0.43048E-01 rms(broyden)= 0.43026E-01
rms(prec ) = 0.90096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
2.3751 1.1277 1.1277 1.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3084.40793486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36056143
PAW double counting = 5558.91761306 -5497.39619804
entropy T*S EENTRO = 0.01162952
eigenvalues EBANDS = -584.45645892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12211153 eV
energy without entropy = -89.13374105 energy(sigma->0) = -89.12598803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.1076921E-01 (-0.4858790E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0410136 magnetization
Broyden mixing:
rms(total) = 0.33182E-01 rms(broyden)= 0.33168E-01
rms(prec ) = 0.59090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5755
2.3532 2.3532 0.9122 1.1293 1.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3093.59210047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74174286
PAW double counting = 5605.25002862 -5543.74621653
entropy T*S EENTRO = 0.01164540
eigenvalues EBANDS = -575.62511849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.11134232 eV
energy without entropy = -89.12298772 energy(sigma->0) = -89.11522412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2339937E-02 (-0.1040603E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0463995 magnetization
Broyden mixing:
rms(total) = 0.11626E-01 rms(broyden)= 0.11621E-01
rms(prec ) = 0.32076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5592
2.7337 2.2240 0.9654 1.1304 1.1508 1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3095.27439575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68710027
PAW double counting = 5538.66623951 -5477.12179294
entropy T*S EENTRO = 0.01164270
eigenvalues EBANDS = -573.93115234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.11368225 eV
energy without entropy = -89.12532495 energy(sigma->0) = -89.11756315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2220413E-02 (-0.3156110E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0472508 magnetization
Broyden mixing:
rms(total) = 0.11667E-01 rms(broyden)= 0.11666E-01
rms(prec ) = 0.23083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6236
2.7817 2.7817 1.3850 0.9434 1.2184 1.1276 1.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3097.88979887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76558161
PAW double counting = 5542.31270281 -5480.76153525
entropy T*S EENTRO = 0.01164229
eigenvalues EBANDS = -571.40317156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.11590267 eV
energy without entropy = -89.12754496 energy(sigma->0) = -89.11978343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.5461339E-02 (-0.2047443E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0460201 magnetization
Broyden mixing:
rms(total) = 0.65888E-02 rms(broyden)= 0.65865E-02
rms(prec ) = 0.12124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
3.9043 2.3519 2.3519 0.9289 1.0992 1.0992 1.0281 1.0281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3099.59648105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77206044
PAW double counting = 5533.80706494 -5472.24949341
entropy T*S EENTRO = 0.01164465
eigenvalues EBANDS = -569.71483587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12136400 eV
energy without entropy = -89.13300865 energy(sigma->0) = -89.12524555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2254472E-02 (-0.6378876E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0452558 magnetization
Broyden mixing:
rms(total) = 0.45514E-02 rms(broyden)= 0.45506E-02
rms(prec ) = 0.79512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7808
4.6161 2.5859 2.3020 1.1954 1.1954 0.9111 1.0641 1.0786 1.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3100.62327386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80451665
PAW double counting = 5543.79472754 -5482.23847190
entropy T*S EENTRO = 0.01164431
eigenvalues EBANDS = -568.72143751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12361848 eV
energy without entropy = -89.13526279 energy(sigma->0) = -89.12749991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.3089357E-02 (-0.8534907E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0454258 magnetization
Broyden mixing:
rms(total) = 0.35051E-02 rms(broyden)= 0.35024E-02
rms(prec ) = 0.52872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
5.6032 2.7029 2.0943 1.6584 1.0580 1.0580 1.1363 1.1363 0.8993 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3100.83478318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79528580
PAW double counting = 5538.84397151 -5477.28890896
entropy T*S EENTRO = 0.01164401
eigenvalues EBANDS = -568.50259330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12670783 eV
energy without entropy = -89.13835184 energy(sigma->0) = -89.13058917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.8298277E-03 (-0.1021019E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0456313 magnetization
Broyden mixing:
rms(total) = 0.20600E-02 rms(broyden)= 0.20598E-02
rms(prec ) = 0.33334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9295
6.3306 2.9754 2.3861 2.0270 1.0913 1.0913 0.9250 1.0484 1.0484 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3100.81180130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78984966
PAW double counting = 5539.20154456 -5477.64583436
entropy T*S EENTRO = 0.01164440
eigenvalues EBANDS = -568.52161692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12753766 eV
energy without entropy = -89.13918206 energy(sigma->0) = -89.13141913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1078348E-02 (-0.2022677E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0457622 magnetization
Broyden mixing:
rms(total) = 0.11259E-02 rms(broyden)= 0.11240E-02
rms(prec ) = 0.17454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9376
6.7348 3.1942 2.4719 2.1047 1.4991 1.0599 1.0599 1.1398 1.1398 0.9725
0.9725 0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3100.84836516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78788544
PAW double counting = 5541.16525867 -5479.60970985
entropy T*S EENTRO = 0.01164462
eigenvalues EBANDS = -568.48400602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12861601 eV
energy without entropy = -89.14026063 energy(sigma->0) = -89.13249755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.3402209E-03 (-0.3031113E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0457430 magnetization
Broyden mixing:
rms(total) = 0.67647E-03 rms(broyden)= 0.67633E-03
rms(prec ) = 0.99450E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9929
7.2623 3.7802 2.6342 2.1623 1.5032 1.0847 1.0847 1.1344 1.1344 1.1354
1.1354 0.9245 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3100.82458757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78685017
PAW double counting = 5541.02216042 -5479.46673824
entropy T*S EENTRO = 0.01164427
eigenvalues EBANDS = -568.50696157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12895623 eV
energy without entropy = -89.14060050 energy(sigma->0) = -89.13283766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1565494E-03 (-0.2261933E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0457597 magnetization
Broyden mixing:
rms(total) = 0.42607E-03 rms(broyden)= 0.42562E-03
rms(prec ) = 0.58860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0368
7.4247 4.3475 2.6057 2.2579 1.7485 1.7485 1.0826 1.0826 1.1517 1.1517
1.0214 1.0214 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3100.81367869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78624028
PAW double counting = 5541.10247520 -5479.54693769
entropy T*S EENTRO = 0.01164417
eigenvalues EBANDS = -568.51753234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12911278 eV
energy without entropy = -89.14075695 energy(sigma->0) = -89.13299417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.7567260E-04 (-0.9647962E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0456722 magnetization
Broyden mixing:
rms(total) = 0.25892E-03 rms(broyden)= 0.25876E-03
rms(prec ) = 0.34620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0213
7.6713 4.5681 2.8165 2.5412 1.9602 1.0741 1.0741 1.3921 1.0908 1.0908
1.1227 1.1227 0.9013 0.9464 0.9464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3100.81324033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78657230
PAW double counting = 5541.20548612 -5479.65011588
entropy T*S EENTRO = 0.01164430
eigenvalues EBANDS = -568.51821125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12918845 eV
energy without entropy = -89.14083275 energy(sigma->0) = -89.13306988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1539620E-04 (-0.2546409E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0456429 magnetization
Broyden mixing:
rms(total) = 0.22488E-03 rms(broyden)= 0.22484E-03
rms(prec ) = 0.28736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0083
7.7226 4.6946 2.8002 2.5894 2.0071 1.3645 1.3645 1.1021 1.1021 1.3567
1.1484 1.1484 0.9708 0.9708 0.8955 0.8955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3100.81182000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78656380
PAW double counting = 5541.06268791 -5479.50731284
entropy T*S EENTRO = 0.01164426
eigenvalues EBANDS = -568.51964327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12920385 eV
energy without entropy = -89.14084811 energy(sigma->0) = -89.13308527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.7418634E-05 (-0.2041340E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0456429 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.21352510
-Hartree energ DENC = -3100.81057690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78640484
PAW double counting = 5540.83252082 -5479.27708599
entropy T*S EENTRO = 0.01164422
eigenvalues EBANDS = -568.52079454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.12921127 eV
energy without entropy = -89.14085548 energy(sigma->0) = -89.13309267
--------------------------------------------------------------------------------------------------------
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 -79.5908 2 -79.1352 3 -80.0230 4 -80.7031 5 -93.2096
6 -92.9153 7 -93.5773 8 -92.9697 9 -39.8228 10 -39.8018
11 -39.4627 12 -39.3995 13 -40.0539 14 -40.0630 15 -38.8631
16 -38.9548 17 -39.3870 18 -43.8684
E-fermi : -5.1067 XC(G=0): -2.5901 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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
13.662 -16.739 -0.049 -0.024 0.011 0.061 0.030 -0.014
-16.739 20.538 0.062 0.031 -0.014 -0.078 -0.039 0.018
-0.049 0.062 -10.240 0.012 -0.040 12.647 -0.016 0.054
-0.024 0.031 0.012 -10.234 0.060 -0.016 12.639 -0.081
0.011 -0.014 -0.040 0.060 -10.317 0.054 -0.081 12.750
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0.030 -0.039 -0.016 12.639 -0.081 0.022 -15.528 0.109
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total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.171 0.083 -0.041 0.070 0.034 -0.016
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0.171 0.160 2.282 -0.030 0.077 0.292 -0.018 0.055
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-0.016 -0.007 0.055 -0.082 0.397 0.016 -0.023 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -12.26761 1345.90566 -196.42664 -83.15836 -112.67312 -701.34492
Hartree 750.00366 1723.60728 627.19931 -50.27255 -66.52830 -483.37382
E(xc) -204.28914 -203.29097 -204.50333 -0.03328 -0.30618 -0.67923
Local -1322.86326 -3614.37902 -1025.10683 128.84916 171.58502 1168.15432
n-local 13.03261 14.81262 15.99627 -1.94084 0.87846 1.99821
augment 8.05643 6.02888 8.04907 0.60275 0.28893 0.39998
Kinetic 758.68001 715.66288 764.77546 6.94844 5.92228 13.43601
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1142358 -4.1196213 -2.4836265 0.9953184 -0.8329218 -1.4094603
in kB -3.3873806 -6.6003638 -3.9792100 1.5946765 -1.3344885 -2.2582053
external PRESSURE = -4.6556515 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
-----------------------------------------------------------------------------------------------
-.490E+02 0.203E+03 0.724E+02 0.535E+02 -.223E+03 -.823E+02 -.437E+01 0.201E+02 0.991E+01 0.128E-03 -.703E-03 -.493E-03
-.895E+02 -.349E+02 0.140E+03 0.826E+02 0.359E+02 -.148E+03 0.686E+01 -.848E+00 0.856E+01 -.288E-03 0.125E-03 -.102E-03
0.584E+02 0.708E+02 -.188E+03 -.505E+02 -.786E+02 0.205E+03 -.786E+01 0.790E+01 -.171E+02 -.395E-04 -.483E-04 -.304E-03
0.900E+02 -.113E+03 -.560E+01 -.812E+02 0.991E+02 -.387E+01 -.880E+01 0.137E+02 0.961E+01 0.306E-03 -.441E-03 -.429E-03
0.118E+03 0.143E+03 -.146E+02 -.121E+03 -.145E+03 0.137E+02 0.235E+01 0.276E+01 0.887E+00 0.187E-03 -.563E-03 -.617E-03
-.175E+03 0.670E+02 0.480E+02 0.179E+03 -.664E+02 -.479E+02 -.346E+01 -.278E+00 -.154E+00 -.961E-04 -.345E-03 -.102E-03
0.103E+03 -.771E+02 -.144E+03 -.106E+03 0.782E+02 0.148E+03 0.261E+01 -.103E+01 -.300E+01 0.819E-04 0.998E-03 -.600E-03
-.586E+02 -.148E+03 0.643E+02 0.672E+02 0.154E+03 -.685E+02 -.850E+01 -.568E+01 0.399E+01 -.335E-03 0.875E-04 0.130E-03
0.108E+02 0.423E+02 -.290E+02 -.108E+02 -.450E+02 0.310E+02 0.545E-01 0.261E+01 -.197E+01 -.125E-04 -.109E-03 -.175E-04
0.465E+02 0.154E+02 0.272E+02 -.492E+02 -.153E+02 -.293E+02 0.251E+01 -.134E+00 0.202E+01 -.472E-04 -.344E-04 -.715E-04
-.322E+02 0.202E+02 0.404E+02 0.334E+02 -.213E+02 -.429E+02 -.135E+01 0.108E+01 0.262E+01 0.581E-04 -.880E-04 -.846E-04
-.469E+02 0.534E+01 -.280E+02 0.489E+02 -.520E+01 0.303E+02 -.202E+01 -.258E+00 -.233E+01 0.761E-04 -.209E-04 0.224E-04
0.520E+02 -.127E+02 -.130E+02 -.553E+02 0.131E+02 0.130E+02 0.318E+01 -.504E+00 0.144E+00 -.682E-04 0.342E-04 -.614E-05
-.731E+01 -.221E+02 -.491E+02 0.868E+01 0.233E+02 0.518E+02 -.132E+01 -.119E+01 -.271E+01 0.245E-04 0.924E-04 0.684E-04
0.115E+02 -.443E+02 0.205E+02 -.120E+02 0.460E+02 -.211E+02 0.924E+00 -.188E+01 0.468E+00 0.390E-04 -.581E-05 -.278E-05
-.133E+02 -.238E+02 0.450E+02 0.141E+02 0.245E+02 -.480E+02 -.542E+00 -.725E+00 0.290E+01 0.337E-04 0.693E-04 -.321E-04
-.384E+02 -.298E+02 -.214E+02 0.402E+02 0.307E+02 0.232E+02 -.192E+01 -.109E+01 -.207E+01 -.263E-04 0.507E-04 -.220E-04
0.401E+02 -.894E+02 0.217E+02 -.419E+02 0.953E+02 -.235E+02 0.152E+01 -.593E+01 0.214E+01 0.130E-03 -.554E-03 0.200E-03
-----------------------------------------------------------------------------------------------
0.201E+02 -.286E+02 -.139E+02 0.497E-13 -.284E-13 -.533E-13 -.201E+02 0.286E+02 0.139E+02 0.151E-03 -.145E-02 -.246E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68579 2.22963 4.85308 0.145242 0.067402 0.000182
5.27398 4.76875 4.16567 -0.049863 0.178061 -0.023910
3.28813 3.58938 6.73801 0.005866 0.081802 -0.097228
3.46139 5.99099 5.50154 -0.006909 -0.261802 0.135728
3.31231 2.26252 5.74315 0.142909 0.100836 0.018608
5.89375 3.28221 4.43293 -0.011230 0.319017 -0.026257
2.88925 5.16529 6.84597 -0.221009 0.019226 0.225735
5.03516 6.43381 4.29392 0.121708 0.294620 -0.185425
3.27988 1.08291 6.62859 -0.018391 -0.156183 0.063736
2.15427 2.32838 4.82681 -0.187704 -0.014925 -0.086772
6.53463 2.75922 3.18664 -0.108680 0.005810 0.151052
6.87130 3.39160 5.55991 -0.010726 -0.120391 -0.052120
1.42571 5.39434 6.78815 -0.133161 -0.086426 0.115121
3.49896 5.71602 8.08292 0.036417 -0.025961 -0.025238
3.92889 7.66309 4.29963 0.435363 -0.221610 -0.191768
5.33370 6.77805 2.87143 0.294136 -0.037732 -0.055347
5.99358 6.96347 5.32687 -0.126321 -0.099779 -0.266438
3.24018 6.92552 5.16536 -0.307647 -0.041967 0.300340
-----------------------------------------------------------------------------------
total drift: 0.015090 0.000318 0.005992
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1292112674 eV
energy without entropy= -89.1408554826 energy(sigma->0) = -89.13309267
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.966 0.006 4.211
2 1.233 2.973 0.004 4.210
3 1.236 2.972 0.005 4.213
4 1.248 2.963 0.008 4.219
5 0.675 0.960 0.303 1.939
6 0.669 0.949 0.306 1.924
7 0.677 0.959 0.293 1.929
8 0.658 0.884 0.227 1.769
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.148 0.000 0.000 0.148
16 0.152 0.001 0.000 0.152
17 0.149 0.001 0.000 0.150
18 0.133 0.006 0.000 0.140
--------------------------------------------------
tot 9.13 15.64 1.15 25.92
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.955
User time (sec): 158.111
System time (sec): 0.844
Elapsed time (sec): 159.098
Maximum memory used (kb): 890736.
Average memory used (kb): N/A
Minor page faults: 173889
Major page faults: 0
Voluntary context switches: 2383