./iterations/neb0_image09_iter23_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 21:32:13
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 0.472 0.215 0.495- 5 1.64 6 1.64
2 0.559 0.451 0.401- 6 1.64 8 1.64
3 0.328 0.357 0.675- 7 1.64 5 1.64
4 0.368 0.587 0.537- 8 1.65 7 1.67
5 0.336 0.218 0.588- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.603 0.299 0.444- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.295 0.517 0.670- 13 1.48 14 1.48 3 1.64 4 1.67
8 0.507 0.599 0.449- 17 1.48 16 1.48 2 1.64 4 1.65
9 0.343 0.105 0.685- 5 1.49
10 0.218 0.207 0.497- 5 1.49
11 0.659 0.228 0.326- 6 1.49
12 0.703 0.307 0.555- 6 1.49
13 0.148 0.533 0.662- 7 1.48
14 0.346 0.573 0.798- 7 1.48
15 0.322 0.882 0.414- 18 0.72
16 0.489 0.674 0.323- 8 1.48
17 0.609 0.665 0.534- 8 1.48
18 0.307 0.856 0.480- 15 0.72
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)
0.471658160 0.214941890 0.495020450
0.559025000 0.450943530 0.400692980
0.328013500 0.356565590 0.674570440
0.368361280 0.586560780 0.537089480
0.336197950 0.217546250 0.587623320
0.603282530 0.299042640 0.444320780
0.294699190 0.516861840 0.670194750
0.507004730 0.599311280 0.449036880
0.342509990 0.104718980 0.684604360
0.217847190 0.207316850 0.496974560
0.658546950 0.227761900 0.326098770
0.703088640 0.306910510 0.554850790
0.147781300 0.533469750 0.662045010
0.345873570 0.572530500 0.797532180
0.322192570 0.882073010 0.414124310
0.488571420 0.674410260 0.322595930
0.608905430 0.665235310 0.534030910
0.306526750 0.856317060 0.479652090
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)
0.47165816 0.21494189 0.49502045
0.55902500 0.45094353 0.40069298
0.32801350 0.35656559 0.67457044
0.36836128 0.58656078 0.53708948
0.33619795 0.21754625 0.58762332
0.60328253 0.29904264 0.44432078
0.29469919 0.51686184 0.67019475
0.50700473 0.59931128 0.44903688
0.34250999 0.10471898 0.68460436
0.21784719 0.20731685 0.49697456
0.65854695 0.22776190 0.32609877
0.70308864 0.30691051 0.55485079
0.14778130 0.53346975 0.66204501
0.34587357 0.57253050 0.79753218
0.32219257 0.88207301 0.41412431
0.48857142 0.67441026 0.32259593
0.60890543 0.66523531 0.53403091
0.30652675 0.85631706 0.47965209
position of ions in cartesian coordinates (Angst):
4.71658160 2.14941890 4.95020450
5.59025000 4.50943530 4.00692980
3.28013500 3.56565590 6.74570440
3.68361280 5.86560780 5.37089480
3.36197950 2.17546250 5.87623320
6.03282530 2.99042640 4.44320780
2.94699190 5.16861840 6.70194750
5.07004730 5.99311280 4.49036880
3.42509990 1.04718980 6.84604360
2.17847190 2.07316850 4.96974560
6.58546950 2.27761900 3.26098770
7.03088640 3.06910510 5.54850790
1.47781300 5.33469750 6.62045010
3.45873570 5.72530500 7.97532180
3.22192570 8.82073010 4.14124310
4.88571420 6.74410260 3.22595930
6.08905430 6.65235310 5.34030910
3.06526750 8.56317060 4.79652090
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4060 (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) : 0.3741572E+03 (-0.1428353E+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 = 1073.89767353
-Hartree energ DENC = -2865.28761792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06092856
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01763205
eigenvalues EBANDS = -267.25620939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.15722482 eV
energy without entropy = 374.13959277 energy(sigma->0) = 374.15134747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3722102E+03 (-0.3596691E+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 = 1073.89767353
-Hartree energ DENC = -2865.28761792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06092856
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00400446
eigenvalues EBANDS = -639.45282707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.94697955 eV
energy without entropy = 1.94297509 energy(sigma->0) = 1.94564473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9883716E+02 (-0.9851306E+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 = 1073.89767353
-Hartree energ DENC = -2865.28761792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06092856
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01448853
eigenvalues EBANDS = -738.30047523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.89018453 eV
energy without entropy = -96.90467306 energy(sigma->0) = -96.89501404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4363904E+01 (-0.4354275E+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 = 1073.89767353
-Hartree energ DENC = -2865.28761792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06092856
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01841706
eigenvalues EBANDS = -742.66830745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25408823 eV
energy without entropy = -101.27250529 energy(sigma->0) = -101.26022725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8506451E-01 (-0.8501908E-01)
number of electron 49.9999971 magnetization
augmentation part 2.7017631 magnetization
Broyden mixing:
rms(total) = 0.22717E+01 rms(broyden)= 0.22708E+01
rms(prec ) = 0.27772E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -2865.28761792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06092856
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01809527
eigenvalues EBANDS = -742.75305018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33915275 eV
energy without entropy = -101.35724801 energy(sigma->0) = -101.34518450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8704474E+01 (-0.3092211E+01)
number of electron 49.9999972 magnetization
augmentation part 2.1320873 magnetization
Broyden mixing:
rms(total) = 0.11939E+01 rms(broyden)= 0.11936E+01
rms(prec ) = 0.13278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
1.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -2967.38646915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91436383
PAW double counting = 3150.33182517 -3088.72197282
entropy T*S EENTRO = 0.01678821
eigenvalues EBANDS = -637.32203868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63467870 eV
energy without entropy = -92.65146692 energy(sigma->0) = -92.64027477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8947850E+00 (-0.1682648E+00)
number of electron 49.9999972 magnetization
augmentation part 2.0475278 magnetization
Broyden mixing:
rms(total) = 0.47862E+00 rms(broyden)= 0.47856E+00
rms(prec ) = 0.58342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
1.1030 1.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -2993.69480579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10067272
PAW double counting = 4859.74527748 -4798.25808504
entropy T*S EENTRO = 0.01476290
eigenvalues EBANDS = -612.18054066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73989367 eV
energy without entropy = -91.75465656 energy(sigma->0) = -91.74481463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3805934E+00 (-0.5359494E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0650017 magnetization
Broyden mixing:
rms(total) = 0.16454E+00 rms(broyden)= 0.16452E+00
rms(prec ) = 0.22395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
2.1979 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -3009.64107727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42387264
PAW double counting = 5620.75533000 -5559.28478693
entropy T*S EENTRO = 0.01369581
eigenvalues EBANDS = -597.15915928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35930030 eV
energy without entropy = -91.37299611 energy(sigma->0) = -91.36386557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8330371E-01 (-0.1358476E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0675330 magnetization
Broyden mixing:
rms(total) = 0.43098E-01 rms(broyden)= 0.43075E-01
rms(prec ) = 0.86401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5781
2.4131 1.0934 1.0934 1.7124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -3025.49369016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43145530
PAW double counting = 5919.60748080 -5858.18930252
entropy T*S EENTRO = 0.01367759
eigenvalues EBANDS = -582.17844232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27599659 eV
energy without entropy = -91.28967418 energy(sigma->0) = -91.28055579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8725074E-02 (-0.4268921E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0573805 magnetization
Broyden mixing:
rms(total) = 0.29336E-01 rms(broyden)= 0.29324E-01
rms(prec ) = 0.53019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6438
2.4710 2.4710 0.9505 1.1631 1.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -3035.24398416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80612836
PAW double counting = 5924.73623352 -5863.33211162
entropy T*S EENTRO = 0.01395587
eigenvalues EBANDS = -572.78031821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26727152 eV
energy without entropy = -91.28122738 energy(sigma->0) = -91.27192347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4211032E-02 (-0.1186587E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0640091 magnetization
Broyden mixing:
rms(total) = 0.13567E-01 rms(broyden)= 0.13559E-01
rms(prec ) = 0.29625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6318
2.7318 2.2341 1.5566 0.9471 1.1606 1.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -3036.75527766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73004711
PAW double counting = 5850.18354332 -5788.73400928
entropy T*S EENTRO = 0.01389820
eigenvalues EBANDS = -571.24250896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27148255 eV
energy without entropy = -91.28538074 energy(sigma->0) = -91.27611528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3027262E-02 (-0.2409764E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0645199 magnetization
Broyden mixing:
rms(total) = 0.10912E-01 rms(broyden)= 0.10911E-01
rms(prec ) = 0.19705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7885
3.6301 2.4758 2.1350 1.1646 1.1646 0.9465 1.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -3039.55482970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81876119
PAW double counting = 5863.61600011 -5802.16329048
entropy T*S EENTRO = 0.01390010
eigenvalues EBANDS = -568.53787575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27450981 eV
energy without entropy = -91.28840991 energy(sigma->0) = -91.27914318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.4020625E-02 (-0.2055942E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0616190 magnetization
Broyden mixing:
rms(total) = 0.46468E-02 rms(broyden)= 0.46420E-02
rms(prec ) = 0.90907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7958
4.1079 2.5424 2.0939 0.9416 1.2381 1.1097 1.1666 1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -3041.55509944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85089600
PAW double counting = 5869.05497810 -5807.60414903
entropy T*S EENTRO = 0.01395342
eigenvalues EBANDS = -566.57193421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27853044 eV
energy without entropy = -91.29248385 energy(sigma->0) = -91.28318157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3181409E-02 (-0.7219426E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0629560 magnetization
Broyden mixing:
rms(total) = 0.33401E-02 rms(broyden)= 0.33382E-02
rms(prec ) = 0.57981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9414
5.5824 2.6874 2.3517 1.5711 0.9324 1.0811 1.0811 1.0926 1.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -3041.76102853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83542035
PAW double counting = 5866.29338368 -5804.83986907
entropy T*S EENTRO = 0.01395609
eigenvalues EBANDS = -566.35639910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28171184 eV
energy without entropy = -91.29566794 energy(sigma->0) = -91.28636388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1680231E-02 (-0.2936482E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0618776 magnetization
Broyden mixing:
rms(total) = 0.28551E-02 rms(broyden)= 0.28539E-02
rms(prec ) = 0.42321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8812
5.8308 2.6823 2.2624 1.8163 0.9492 0.9492 1.1231 1.1231 1.0376 1.0376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -3042.12258055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84626567
PAW double counting = 5872.07274286 -5810.62326862
entropy T*S EENTRO = 0.01396907
eigenvalues EBANDS = -566.00334523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28339208 eV
energy without entropy = -91.29736115 energy(sigma->0) = -91.28804843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.9015697E-03 (-0.1656579E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0621734 magnetization
Broyden mixing:
rms(total) = 0.12609E-02 rms(broyden)= 0.12593E-02
rms(prec ) = 0.23037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0080
6.8632 3.1787 2.5199 2.0183 1.1734 1.1734 1.2227 0.9457 0.9457 1.0234
1.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -3042.04906967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83832874
PAW double counting = 5868.03429298 -5806.58286838
entropy T*S EENTRO = 0.01396643
eigenvalues EBANDS = -566.07176847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28429364 eV
energy without entropy = -91.29826008 energy(sigma->0) = -91.28894912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.7525202E-03 (-0.8043459E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0623917 magnetization
Broyden mixing:
rms(total) = 0.14656E-02 rms(broyden)= 0.14655E-02
rms(prec ) = 0.19183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9706
7.0424 3.3864 2.5066 2.1472 1.6033 1.1401 1.1401 0.9637 0.9637 0.9396
0.9396 0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -3042.00195879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83468939
PAW double counting = 5867.26829073 -5805.81642880
entropy T*S EENTRO = 0.01396146
eigenvalues EBANDS = -566.11642489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28504617 eV
energy without entropy = -91.29900762 energy(sigma->0) = -91.28969998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1766497E-03 (-0.1897685E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0624376 magnetization
Broyden mixing:
rms(total) = 0.89882E-03 rms(broyden)= 0.89863E-03
rms(prec ) = 0.11722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1034
7.4472 4.2725 2.6005 2.6005 1.7970 1.0354 1.0354 1.1810 1.1810 1.2738
1.0334 0.9430 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -3041.98374550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83389436
PAW double counting = 5866.78355447 -5805.33143038
entropy T*S EENTRO = 0.01396256
eigenvalues EBANDS = -566.13428306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28522281 eV
energy without entropy = -91.29918538 energy(sigma->0) = -91.28987700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.1607806E-03 (-0.4868686E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0621024 magnetization
Broyden mixing:
rms(total) = 0.80201E-03 rms(broyden)= 0.80122E-03
rms(prec ) = 0.10263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0185
7.5624 4.4260 2.6021 2.5026 1.8689 1.0605 1.0605 1.1589 1.1589 1.1650
1.0259 1.0259 0.9474 0.6936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -3041.99760310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83537778
PAW double counting = 5867.59997128 -5806.14827501
entropy T*S EENTRO = 0.01396802
eigenvalues EBANDS = -566.12164730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28538360 eV
energy without entropy = -91.29935162 energy(sigma->0) = -91.29003960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4595947E-05 (-0.3287778E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0621024 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.89767353
-Hartree energ DENC = -3041.99500795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83527860
PAW double counting = 5867.52438090 -5806.07262158
entropy T*S EENTRO = 0.01396626
eigenvalues EBANDS = -566.12420914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28538819 eV
energy without entropy = -91.29935445 energy(sigma->0) = -91.29004361
--------------------------------------------------------------------------------------------------------
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 -79.6475 2 -79.6706 3 -79.7485 4 -79.7204 5 -93.1258
6 -93.1078 7 -93.2419 8 -93.1288 9 -39.6435 10 -39.6256
11 -39.6738 12 -39.6227 13 -39.8045 14 -39.7756 15 -40.6033
16 -39.6866 17 -39.6468 18 -40.6130
E-fermi : -5.7142 XC(G=0): -2.5904 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2990 2.00000
2 -23.7985 2.00000
3 -23.7284 2.00000
4 -23.2062 2.00000
5 -14.2716 2.00000
6 -13.0636 2.00000
7 -12.9994 2.00000
8 -11.0202 2.00000
9 -10.3195 2.00000
10 -9.6636 2.00000
11 -9.4192 2.00000
12 -9.2264 2.00000
13 -9.2085 2.00000
14 -9.0307 2.00000
15 -8.7702 2.00000
16 -8.4812 2.00000
17 -8.1399 2.00000
18 -7.6787 2.00000
19 -7.5612 2.00000
20 -7.1461 2.00000
21 -6.9246 2.00000
22 -6.8086 2.00000
23 -6.2293 2.00164
24 -6.1763 2.00517
25 -5.8772 1.98763
26 0.1942 0.00000
27 0.3699 0.00000
28 0.4864 0.00000
29 0.6137 0.00000
30 0.7164 0.00000
31 1.3010 0.00000
32 1.4337 0.00000
33 1.5164 0.00000
34 1.5598 0.00000
35 1.7893 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2994 2.00000
2 -23.7990 2.00000
3 -23.7288 2.00000
4 -23.2068 2.00000
5 -14.2718 2.00000
6 -13.0639 2.00000
7 -12.9999 2.00000
8 -11.0207 2.00000
9 -10.3178 2.00000
10 -9.6658 2.00000
11 -9.4191 2.00000
12 -9.2268 2.00000
13 -9.2098 2.00000
14 -9.0311 2.00000
15 -8.7701 2.00000
16 -8.4818 2.00000
17 -8.1405 2.00000
18 -7.6794 2.00000
19 -7.5622 2.00000
20 -7.1475 2.00000
21 -6.9259 2.00000
22 -6.8096 2.00000
23 -6.2244 2.00184
24 -6.1778 2.00502
25 -5.8846 2.00439
26 0.3175 0.00000
27 0.3317 0.00000
28 0.5875 0.00000
29 0.6578 0.00000
30 0.7002 0.00000
31 0.9246 0.00000
32 1.4603 0.00000
33 1.5462 0.00000
34 1.6686 0.00000
35 1.7369 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2994 2.00000
2 -23.7989 2.00000
3 -23.7289 2.00000
4 -23.2067 2.00000
5 -14.2713 2.00000
6 -13.0640 2.00000
7 -13.0014 2.00000
8 -11.0191 2.00000
9 -10.2966 2.00000
10 -9.6367 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
1 -24.2989 2.00000
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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
13.673 -16.753 -0.041 -0.021 0.002 0.052 0.026 -0.002
-16.753 20.557 0.052 0.026 -0.002 -0.066 -0.033 0.003
-0.041 0.052 -10.238 0.013 -0.036 12.645 -0.017 0.048
-0.021 0.026 0.013 -10.247 0.066 -0.017 12.657 -0.088
0.002 -0.002 -0.036 0.066 -10.334 0.048 -0.088 12.773
0.052 -0.066 12.645 -0.017 0.048 -15.536 0.023 -0.065
0.026 -0.033 -0.017 12.657 -0.088 0.023 -15.553 0.119
-0.002 0.003 0.048 -0.088 12.773 -0.065 0.119 -15.709
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.144 0.070 -0.008 0.058 0.028 -0.003
0.576 0.140 0.133 0.067 -0.006 0.027 0.013 -0.001
0.144 0.133 2.266 -0.029 0.072 0.278 -0.018 0.050
0.070 0.067 -0.029 2.303 -0.129 -0.018 0.295 -0.090
-0.008 -0.006 0.072 -0.129 2.459 0.050 -0.090 0.410
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0.028 0.013 -0.018 0.295 -0.090 -0.005 0.044 -0.025
-0.003 -0.001 0.050 -0.090 0.410 0.014 -0.025 0.076
------------------------ 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 76.69633 1248.37464 -251.17543 -82.32816 -60.55409 -733.22664
Hartree 786.16766 1697.89700 557.91805 -58.80855 -42.19193 -474.63602
E(xc) -204.65200 -204.06516 -204.72104 -0.05355 -0.11909 -0.64477
Local -1443.47035 -3506.35940 -891.50960 139.64589 98.95647 1183.41791
n-local 14.84166 13.96050 14.67354 0.07910 0.77051 0.44994
augment 7.65280 7.03659 7.87516 0.05482 0.02412 0.80482
Kinetic 752.17108 733.67621 755.72827 0.94870 3.34201 24.75358
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0597568 -1.9465841 -3.6779946 -0.4617573 0.2279981 0.9188158
in kB -4.9022730 -3.1187728 -5.8927995 -0.7398171 0.3652934 1.4721058
external PRESSURE = -4.6379485 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.188E+03 0.574E+02 0.352E+02 -.205E+03 -.658E+02 -.743E+00 0.167E+02 0.848E+01 -.724E-04 -.199E-02 -.104E-02
-.116E+03 -.397E+02 0.167E+03 0.117E+03 0.408E+02 -.185E+03 -.109E+01 -.111E+01 0.185E+02 -.168E-03 -.106E-03 -.732E-04
0.711E+02 0.524E+02 -.188E+03 -.661E+02 -.569E+02 0.206E+03 -.495E+01 0.446E+01 -.182E+02 0.651E-03 -.875E-04 0.120E-02
0.974E+02 -.158E+03 0.191E+02 -.111E+03 0.168E+03 -.265E+02 0.129E+02 -.102E+02 0.791E+01 0.249E-03 0.344E-03 0.314E-03
0.113E+03 0.142E+03 -.276E+02 -.115E+03 -.144E+03 0.276E+02 0.227E+01 0.203E+01 -.123E+00 0.219E-02 0.110E-03 -.103E-02
-.170E+03 0.778E+02 0.416E+02 0.173E+03 -.788E+02 -.413E+02 -.311E+01 0.969E+00 -.322E+00 -.190E-02 -.245E-02 0.954E-03
0.109E+03 -.950E+02 -.124E+03 -.111E+03 0.953E+02 0.127E+03 0.266E+01 -.124E+00 -.404E+01 -.355E-04 -.735E-03 0.810E-03
-.779E+02 -.151E+03 0.587E+02 0.808E+02 0.154E+03 -.594E+02 -.279E+01 -.303E+01 0.645E+00 0.193E-03 0.109E-02 0.703E-04
0.744E+01 0.400E+02 -.333E+02 -.731E+01 -.423E+02 0.353E+02 -.142E+00 0.241E+01 -.208E+01 0.591E-04 -.181E-03 -.664E-05
0.457E+02 0.174E+02 0.244E+02 -.482E+02 -.176E+02 -.263E+02 0.247E+01 0.227E+00 0.191E+01 0.303E-04 -.754E-04 -.891E-04
-.298E+02 0.260E+02 0.388E+02 0.309E+02 -.275E+02 -.414E+02 -.119E+01 0.155E+01 0.254E+01 -.148E-04 -.264E-03 -.143E-03
-.460E+02 0.702E+01 -.279E+02 0.481E+02 -.686E+01 0.302E+02 -.210E+01 -.158E+00 -.232E+01 0.182E-04 -.718E-04 0.186E-03
0.513E+02 -.135E+02 -.973E+01 -.546E+02 0.140E+02 0.940E+01 0.321E+01 -.328E+00 0.136E+00 -.185E-03 -.590E-05 0.172E-03
-.419E+01 -.241E+02 -.486E+02 0.542E+01 0.254E+02 0.514E+02 -.109E+01 -.117E+01 -.280E+01 0.277E-04 0.890E-04 0.179E-03
0.510E+01 -.124E+02 0.292E+02 -.369E+01 0.148E+02 -.352E+02 -.118E+01 -.195E+01 0.499E+01 0.191E-03 0.124E-03 -.457E-04
-.191E+01 -.317E+02 0.434E+02 0.131E+01 0.334E+02 -.461E+02 0.340E+00 -.161E+01 0.278E+01 0.497E-04 0.253E-03 -.166E-03
-.397E+02 -.323E+02 -.194E+02 0.420E+02 0.338E+02 0.213E+02 -.219E+01 -.144E+01 -.182E+01 0.256E-04 0.148E-03 0.950E-04
0.160E+02 -.280E+01 -.132E+02 -.175E+02 0.444E+00 0.192E+02 0.121E+01 0.198E+01 -.498E+01 0.142E-03 0.750E-04 0.141E-03
-----------------------------------------------------------------------------------------------
-.446E+01 -.923E+01 -.113E+02 0.107E-13 -.623E-13 -.426E-13 0.446E+01 0.922E+01 0.113E+02 0.146E-02 -.373E-02 0.152E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71658 2.14942 4.95020 0.017707 -0.078688 0.021273
5.59025 4.50944 4.00693 0.097907 -0.013911 0.018423
3.28013 3.56566 6.74570 0.044388 -0.116826 0.037477
3.68361 5.86561 5.37089 -0.412635 -0.183264 0.504007
3.36198 2.17546 5.87623 -0.033705 -0.177380 -0.054080
6.03283 2.99043 4.44321 -0.037612 -0.070596 0.021877
2.94699 5.16862 6.70195 0.345685 0.157500 -0.511882
5.07005 5.99311 4.49037 0.047231 -0.154094 -0.033314
3.42510 1.04719 6.84604 -0.011064 0.046349 -0.050725
2.17847 2.07317 4.96975 0.051911 0.001961 0.063191
6.58547 2.27762 3.26099 -0.029222 0.082943 0.007143
7.03089 3.06911 5.54851 0.001030 0.001948 0.006604
1.47781 5.33470 6.62045 -0.077085 0.155081 -0.193020
3.45874 5.72530 7.97532 0.134515 0.174507 -0.010467
3.22193 8.82073 4.14124 0.234550 0.445140 -1.013840
4.88571 6.74410 3.22596 -0.262450 0.086223 0.068394
6.08905 6.65235 5.34031 0.144726 0.018866 0.111055
3.06527 8.56317 4.79652 -0.255875 -0.375759 1.007885
-----------------------------------------------------------------------------------
total drift: -0.004759 -0.012208 -0.014137
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2853881915 eV
energy without entropy= -91.2993544484 energy(sigma->0) = -91.29004361
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.217
2 1.236 2.975 0.005 4.216
3 1.237 2.977 0.005 4.219
4 1.235 2.962 0.005 4.201
5 0.672 0.956 0.307 1.935
6 0.671 0.957 0.307 1.936
7 0.672 0.949 0.297 1.918
8 0.672 0.956 0.305 1.933
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 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.163 0.001 0.000 0.165
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.154
18 0.163 0.001 0.000 0.164
--------------------------------------------------
tot 9.18 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 149.387
User time (sec): 148.631
System time (sec): 0.756
Elapsed time (sec): 149.527
Maximum memory used (kb): 889632.
Average memory used (kb): N/A
Minor page faults: 168868
Major page faults: 0
Voluntary context switches: 1976