./iterations/neb0_image07_iter29_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 21:49:06
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 0.470 0.224 0.484- 5 1.64 6 1.65
2 0.547 0.464 0.398- 6 1.63 8 1.64
3 0.332 0.362 0.669- 7 1.63 5 1.64
4 0.366 0.592 0.547- 7 1.66 8 1.68
5 0.333 0.229 0.574- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.599 0.316 0.440- 12 1.50 11 1.50 2 1.63 1 1.65
7 0.294 0.521 0.679- 14 1.47 13 1.49 3 1.63 4 1.66
8 0.500 0.613 0.449- 17 1.45 16 1.48 2 1.64 4 1.68
9 0.331 0.110 0.663- 5 1.49
10 0.216 0.232 0.481- 5 1.49
11 0.665 0.241 0.328- 6 1.50
12 0.695 0.327 0.554- 6 1.50
13 0.146 0.524 0.693- 7 1.49
14 0.342 0.561 0.812- 7 1.47
15 0.341 0.807 0.418- 18 0.74
16 0.507 0.680 0.317- 8 1.48
17 0.596 0.678 0.536- 8 1.45
18 0.330 0.792 0.490- 15 0.74
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)
0.469652240 0.224128030 0.483657850
0.546857770 0.464233530 0.398498110
0.331903130 0.362461210 0.669390770
0.365823530 0.591529660 0.547085910
0.332897510 0.228874270 0.573959480
0.598947700 0.315889270 0.439611580
0.294453020 0.520844960 0.678674750
0.500132250 0.613224190 0.449029100
0.330989780 0.109527430 0.662889040
0.215990380 0.231536100 0.481105730
0.665245520 0.241035760 0.327533660
0.694941390 0.326715540 0.554110650
0.146297400 0.524100800 0.692559710
0.342143680 0.560860950 0.812278120
0.340640070 0.807245750 0.417813040
0.507140960 0.679593170 0.317088240
0.596180880 0.678491240 0.536141790
0.329848950 0.792226120 0.489630470
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)
0.46965224 0.22412803 0.48365785
0.54685777 0.46423353 0.39849811
0.33190313 0.36246121 0.66939077
0.36582353 0.59152966 0.54708591
0.33289751 0.22887427 0.57395948
0.59894770 0.31588927 0.43961158
0.29445302 0.52084496 0.67867475
0.50013225 0.61322419 0.44902910
0.33098978 0.10952743 0.66288904
0.21599038 0.23153610 0.48110573
0.66524552 0.24103576 0.32753366
0.69494139 0.32671554 0.55411065
0.14629740 0.52410080 0.69255971
0.34214368 0.56086095 0.81227812
0.34064007 0.80724575 0.41781304
0.50714096 0.67959317 0.31708824
0.59618088 0.67849124 0.53614179
0.32984895 0.79222612 0.48963047
position of ions in cartesian coordinates (Angst):
4.69652240 2.24128030 4.83657850
5.46857770 4.64233530 3.98498110
3.31903130 3.62461210 6.69390770
3.65823530 5.91529660 5.47085910
3.32897510 2.28874270 5.73959480
5.98947700 3.15889270 4.39611580
2.94453020 5.20844960 6.78674750
5.00132250 6.13224190 4.49029100
3.30989780 1.09527430 6.62889040
2.15990380 2.31536100 4.81105730
6.65245520 2.41035760 3.27533660
6.94941390 3.26715540 5.54110650
1.46297400 5.24100800 6.92559710
3.42143680 5.60860950 8.12278120
3.40640070 8.07245750 4.17813040
5.07140960 6.79593170 3.17088240
5.96180880 6.78491240 5.36141790
3.29848950 7.92226120 4.89630470
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1343
Maximum index for augmentation-charges 4065 (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) : 0.3745612E+03 (-0.1431770E+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 = 1129.54005525
-Hartree energ DENC = -2919.04264312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40388659
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00722774
eigenvalues EBANDS = -269.05773210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.56115688 eV
energy without entropy = 374.56838462 energy(sigma->0) = 374.56356613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3709769E+03 (-0.3579967E+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 = 1129.54005525
-Hartree energ DENC = -2919.04264312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40388659
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00455833
eigenvalues EBANDS = -640.04640887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.58426617 eV
energy without entropy = 3.57970785 energy(sigma->0) = 3.58274673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9990103E+02 (-0.9955990E+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 = 1129.54005525
-Hartree energ DENC = -2919.04264312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40388659
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01777415
eigenvalues EBANDS = -739.96065800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.31676713 eV
energy without entropy = -96.33454128 energy(sigma->0) = -96.32269185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4301034E+01 (-0.4289509E+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 = 1129.54005525
-Hartree energ DENC = -2919.04264312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40388659
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02449728
eigenvalues EBANDS = -744.26841558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.61780159 eV
energy without entropy = -100.64229887 energy(sigma->0) = -100.62596735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8194480E-01 (-0.8192069E-01)
number of electron 49.9999988 magnetization
augmentation part 2.7074383 magnetization
Broyden mixing:
rms(total) = 0.22811E+01 rms(broyden)= 0.22802E+01
rms(prec ) = 0.27874E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -2919.04264312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40388659
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02405994
eigenvalues EBANDS = -744.34992304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.69974639 eV
energy without entropy = -100.72380633 energy(sigma->0) = -100.70776637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) : 0.8771171E+01 (-0.3064165E+01)
number of electron 49.9999992 magnetization
augmentation part 2.1413891 magnetization
Broyden mixing:
rms(total) = 0.11937E+01 rms(broyden)= 0.11934E+01
rms(prec ) = 0.13282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
1.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3021.63066663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.19895723
PAW double counting = 3160.57154563 -3098.96876530
entropy T*S EENTRO = 0.02393413
eigenvalues EBANDS = -638.29878665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.92857517 eV
energy without entropy = -91.95250929 energy(sigma->0) = -91.93655321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8965991E+00 (-0.1726353E+00)
number of electron 49.9999992 magnetization
augmentation part 2.0503387 magnetization
Broyden mixing:
rms(total) = 0.48114E+00 rms(broyden)= 0.48107E+00
rms(prec ) = 0.58675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
1.1136 1.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3049.05028635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.39141990
PAW double counting = 4893.26580357 -4831.80109586
entropy T*S EENTRO = 0.02007817
eigenvalues EBANDS = -612.03310193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03197606 eV
energy without entropy = -91.05205423 energy(sigma->0) = -91.03866878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3821963E+00 (-0.5657554E-01)
number of electron 49.9999992 magnetization
augmentation part 2.0703135 magnetization
Broyden mixing:
rms(total) = 0.16626E+00 rms(broyden)= 0.16625E+00
rms(prec ) = 0.22745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
2.1706 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3064.85956147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66253420
PAW double counting = 5643.99401688 -5582.53960163
entropy T*S EENTRO = 0.01757647
eigenvalues EBANDS = -597.09995069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64977980 eV
energy without entropy = -90.66735627 energy(sigma->0) = -90.65563863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8772089E-01 (-0.1326326E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0722685 magnetization
Broyden mixing:
rms(total) = 0.43654E-01 rms(broyden)= 0.43631E-01
rms(prec ) = 0.88606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5523
2.4194 1.0924 1.0924 1.6049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3081.03403810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66040196
PAW double counting = 5943.26711212 -5881.86927995
entropy T*S EENTRO = 0.01716073
eigenvalues EBANDS = -581.77862212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56205891 eV
energy without entropy = -90.57921965 energy(sigma->0) = -90.56777916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1063919E-01 (-0.4212696E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0628093 magnetization
Broyden mixing:
rms(total) = 0.29694E-01 rms(broyden)= 0.29682E-01
rms(prec ) = 0.54401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6580
2.5105 2.5105 0.9536 1.1578 1.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3090.81263071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04512072
PAW double counting = 5965.31658688 -5903.93317783
entropy T*S EENTRO = 0.01728174
eigenvalues EBANDS = -572.35980697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55141972 eV
energy without entropy = -90.56870146 energy(sigma->0) = -90.55718030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.4804341E-02 (-0.1209586E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0698068 magnetization
Broyden mixing:
rms(total) = 0.16405E-01 rms(broyden)= 0.16397E-01
rms(prec ) = 0.31275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6072
2.6577 2.3493 0.9296 1.1435 1.1435 1.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3092.81386528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96943365
PAW double counting = 5874.47882548 -5813.04711031
entropy T*S EENTRO = 0.01706995
eigenvalues EBANDS = -570.33578399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55622406 eV
energy without entropy = -90.57329401 energy(sigma->0) = -90.56191404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2243892E-02 (-0.2025838E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0692650 magnetization
Broyden mixing:
rms(total) = 0.11454E-01 rms(broyden)= 0.11453E-01
rms(prec ) = 0.21124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8107
3.6974 2.5476 2.1036 1.1566 1.1566 0.9354 1.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3095.28053277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05718243
PAW double counting = 5894.14246864 -5832.71090374
entropy T*S EENTRO = 0.01692735
eigenvalues EBANDS = -567.95881629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55846795 eV
energy without entropy = -90.57539530 energy(sigma->0) = -90.56411040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4935504E-02 (-0.3211529E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0655314 magnetization
Broyden mixing:
rms(total) = 0.66471E-02 rms(broyden)= 0.66412E-02
rms(prec ) = 0.10675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7326
3.8872 2.4543 2.2769 0.9591 1.1203 1.1203 1.0213 1.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3097.74158055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10589925
PAW double counting = 5905.42727079 -5843.99602750
entropy T*S EENTRO = 0.01680632
eigenvalues EBANDS = -565.55097821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56340346 eV
energy without entropy = -90.58020977 energy(sigma->0) = -90.56900556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1752719E-02 (-0.3872906E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0665141 magnetization
Broyden mixing:
rms(total) = 0.32876E-02 rms(broyden)= 0.32869E-02
rms(prec ) = 0.65966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9638
5.5480 2.6912 2.4271 1.5367 0.9430 1.1258 1.1258 1.1381 1.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3097.85746152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09774820
PAW double counting = 5901.30043858 -5839.86697556
entropy T*S EENTRO = 0.01680915
eigenvalues EBANDS = -565.43092146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56515617 eV
energy without entropy = -90.58196532 energy(sigma->0) = -90.57075922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.3359331E-02 (-0.7673604E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0673329 magnetization
Broyden mixing:
rms(total) = 0.33356E-02 rms(broyden)= 0.33333E-02
rms(prec ) = 0.48241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8609
5.8590 2.7297 2.3461 1.7275 0.9211 0.9211 1.0490 1.0490 1.0030 1.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3098.11725921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09011096
PAW double counting = 5899.09006600 -5837.65775272
entropy T*S EENTRO = 0.01681626
eigenvalues EBANDS = -565.16570324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56851551 eV
energy without entropy = -90.58533177 energy(sigma->0) = -90.57412093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3436893E-03 (-0.5680445E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0670923 magnetization
Broyden mixing:
rms(total) = 0.20754E-02 rms(broyden)= 0.20752E-02
rms(prec ) = 0.32561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
6.1688 2.7203 2.5086 1.8217 1.1278 1.1278 1.0153 1.0153 0.8975 1.0954
1.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3098.13642766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08937574
PAW double counting = 5898.95518300 -5837.52281581
entropy T*S EENTRO = 0.01678726
eigenvalues EBANDS = -565.14616816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56885920 eV
energy without entropy = -90.58564646 energy(sigma->0) = -90.57445495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) :-0.8798341E-03 (-0.2241129E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0668750 magnetization
Broyden mixing:
rms(total) = 0.15932E-02 rms(broyden)= 0.15909E-02
rms(prec ) = 0.22559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9682
6.9843 3.3254 2.5576 2.0829 1.0740 1.0740 1.4120 1.1220 1.1220 0.9233
0.9702 0.9702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3098.13566342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08807448
PAW double counting = 5900.71053597 -5839.27775606
entropy T*S EENTRO = 0.01673130
eigenvalues EBANDS = -565.14686774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56973903 eV
energy without entropy = -90.58647033 energy(sigma->0) = -90.57531613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.3521905E-03 (-0.3847958E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0669016 magnetization
Broyden mixing:
rms(total) = 0.13068E-02 rms(broyden)= 0.13067E-02
rms(prec ) = 0.17028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0044
7.3967 3.8262 2.6301 2.2800 1.6800 1.0283 1.0283 1.1025 1.1025 1.0723
1.0723 0.9069 0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3098.08818025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08516498
PAW double counting = 5899.99349328 -5838.56056381
entropy T*S EENTRO = 0.01674466
eigenvalues EBANDS = -565.19195652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57009122 eV
energy without entropy = -90.58683588 energy(sigma->0) = -90.57567277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.1388903E-03 (-0.2139502E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0669030 magnetization
Broyden mixing:
rms(total) = 0.54734E-03 rms(broyden)= 0.54693E-03
rms(prec ) = 0.73419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0054
7.4955 4.2390 2.5621 2.4046 1.8462 1.1041 1.1041 1.0953 0.9330 0.9554
1.1147 1.1147 1.0534 1.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3098.06909511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08447787
PAW double counting = 5899.85507911 -5838.42211930
entropy T*S EENTRO = 0.01675416
eigenvalues EBANDS = -565.21053329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57023011 eV
energy without entropy = -90.58698427 energy(sigma->0) = -90.57581483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.5833815E-04 (-0.1486960E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0668994 magnetization
Broyden mixing:
rms(total) = 0.38045E-03 rms(broyden)= 0.37989E-03
rms(prec ) = 0.49611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0124
7.7139 4.4233 2.6205 2.6205 1.0817 1.0817 1.6308 1.6308 1.1348 1.1348
1.1783 1.1783 0.9441 0.9441 0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3098.06386926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08461928
PAW double counting = 5899.85773757 -5838.42509813
entropy T*S EENTRO = 0.01676433
eigenvalues EBANDS = -565.21564867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57028845 eV
energy without entropy = -90.58705277 energy(sigma->0) = -90.57587656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.2860055E-04 (-0.5428335E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0669301 magnetization
Broyden mixing:
rms(total) = 0.40730E-03 rms(broyden)= 0.40726E-03
rms(prec ) = 0.51007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0085
7.8291 4.7758 2.7653 2.7157 1.8121 1.8121 1.1139 1.1139 1.1581 1.1581
1.1431 1.1431 0.9272 0.9272 0.8970 0.8443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3098.06166660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08443752
PAW double counting = 5899.67182335 -5838.23919980
entropy T*S EENTRO = 0.01676048
eigenvalues EBANDS = -565.21767845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57031705 eV
energy without entropy = -90.58707753 energy(sigma->0) = -90.57590387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.7423474E-05 (-0.1258882E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0669301 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.54005525
-Hartree energ DENC = -3098.06576122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08465651
PAW double counting = 5899.77831689 -5838.34569367
entropy T*S EENTRO = 0.01675711
eigenvalues EBANDS = -565.21380654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57032447 eV
energy without entropy = -90.58708159 energy(sigma->0) = -90.57591018
--------------------------------------------------------------------------------------------------------
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 -79.5373 2 -79.7127 3 -79.5424 4 -79.7957 5 -93.0136
6 -93.0425 7 -93.1720 8 -93.3348 9 -39.5914 10 -39.5767
11 -39.5660 12 -39.4808 13 -39.7013 14 -39.6875 15 -40.6816
16 -39.9056 17 -39.8438 18 -40.7992
E-fermi : -5.6757 XC(G=0): -2.5766 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3194 2.00000
2 -23.7839 2.00000
3 -23.7028 2.00000
4 -23.1440 2.00000
5 -14.3068 2.00000
6 -13.0550 2.00000
7 -12.9874 2.00000
8 -11.0245 2.00000
9 -10.5579 2.00000
10 -9.9898 2.00000
11 -9.6007 2.00000
12 -9.2377 2.00000
13 -9.1951 2.00000
14 -8.9831 2.00000
15 -8.5741 2.00000
16 -8.4361 2.00000
17 -8.0580 2.00000
18 -7.5527 2.00000
19 -7.4553 2.00000
20 -7.1260 2.00000
21 -6.8118 2.00000
22 -6.6097 2.00000
23 -6.1551 2.00362
24 -6.0892 2.01277
25 -5.8351 1.97868
26 0.0628 0.00000
27 0.2186 0.00000
28 0.4156 0.00000
29 0.6422 0.00000
30 0.6857 0.00000
31 1.2710 0.00000
32 1.3892 0.00000
33 1.4382 0.00000
34 1.5717 0.00000
35 1.7323 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3198 2.00000
2 -23.7844 2.00000
3 -23.7032 2.00000
4 -23.1445 2.00000
5 -14.3070 2.00000
6 -13.0553 2.00000
7 -12.9879 2.00000
8 -11.0250 2.00000
9 -10.5574 2.00000
10 -9.9897 2.00000
11 -9.6020 2.00000
12 -9.2379 2.00000
13 -9.1961 2.00000
14 -8.9833 2.00000
15 -8.5746 2.00000
16 -8.4366 2.00000
17 -8.0584 2.00000
18 -7.5537 2.00000
19 -7.4563 2.00000
20 -7.1273 2.00000
21 -6.8129 2.00000
22 -6.6111 2.00000
23 -6.1561 2.00354
24 -6.0842 2.01390
25 -5.8423 1.99609
26 0.1035 0.00000
27 0.3648 0.00000
28 0.4370 0.00000
29 0.6057 0.00000
30 0.6610 0.00000
31 0.9888 0.00000
32 1.3476 0.00000
33 1.4691 0.00000
34 1.6312 0.00000
35 1.7441 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3198 2.00000
2 -23.7844 2.00000
3 -23.7034 2.00000
4 -23.1444 2.00000
5 -14.3060 2.00000
6 -13.0559 2.00000
7 -12.9901 2.00000
8 -11.0205 2.00000
9 -10.5405 2.00000
10 -10.0133 2.00000
11 -9.6130 2.00000
12 -9.2358 2.00000
13 -9.2093 2.00000
14 -8.9809 2.00000
15 -8.5327 2.00000
16 -8.4369 2.00000
17 -8.0763 2.00000
18 -7.5416 2.00000
19 -7.4552 2.00000
20 -7.1264 2.00000
21 -6.8121 2.00000
22 -6.6230 2.00000
23 -6.1672 2.00279
24 -6.0879 2.01305
25 -5.8313 1.96839
26 0.1495 0.00000
27 0.2799 0.00000
28 0.4149 0.00000
29 0.5864 0.00000
30 0.9533 0.00000
31 1.1590 0.00000
32 1.2518 0.00000
33 1.2962 0.00000
34 1.4763 0.00000
35 1.7180 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3197 2.00000
2 -23.7844 2.00000
3 -23.7034 2.00000
4 -23.1444 2.00000
5 -14.3070 2.00000
6 -13.0553 2.00000
7 -12.9877 2.00000
8 -11.0250 2.00000
9 -10.5580 2.00000
10 -9.9903 2.00000
11 -9.6009 2.00000
12 -9.2388 2.00000
13 -9.1956 2.00000
14 -8.9836 2.00000
15 -8.5747 2.00000
16 -8.4354 2.00000
17 -8.0591 2.00000
18 -7.5533 2.00000
19 -7.4562 2.00000
20 -7.1270 2.00000
21 -6.8112 2.00000
22 -6.6110 2.00000
23 -6.1568 2.00349
24 -6.0901 2.01257
25 -5.8367 1.98276
26 0.0943 0.00000
27 0.3418 0.00000
28 0.4384 0.00000
29 0.5589 0.00000
30 0.7555 0.00000
31 0.8598 0.00000
32 1.3360 0.00000
33 1.5040 0.00000
34 1.6990 0.00000
35 1.8170 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3198 2.00000
2 -23.7843 2.00000
3 -23.7033 2.00000
4 -23.1444 2.00000
5 -14.3060 2.00000
6 -13.0559 2.00000
7 -12.9903 2.00000
8 -11.0205 2.00000
9 -10.5397 2.00000
10 -10.0126 2.00000
11 -9.6141 2.00000
12 -9.2357 2.00000
13 -9.2096 2.00000
14 -8.9806 2.00000
15 -8.5327 2.00000
16 -8.4368 2.00000
17 -8.0763 2.00000
18 -7.5419 2.00000
19 -7.4554 2.00000
20 -7.1267 2.00000
21 -6.8125 2.00000
22 -6.6232 2.00000
23 -6.1675 2.00278
24 -6.0822 2.01438
25 -5.8380 1.98585
26 0.1790 0.00000
27 0.4014 0.00000
28 0.4844 0.00000
29 0.6261 0.00000
30 0.9091 0.00000
31 0.9347 0.00000
32 1.2337 0.00000
33 1.3383 0.00000
34 1.4401 0.00000
35 1.5600 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3196 2.00000
2 -23.7844 2.00000
3 -23.7034 2.00000
4 -23.1444 2.00000
5 -14.3061 2.00000
6 -13.0558 2.00000
7 -12.9901 2.00000
8 -11.0206 2.00000
9 -10.5402 2.00000
10 -10.0134 2.00000
11 -9.6129 2.00000
12 -9.2367 2.00000
13 -9.2092 2.00000
14 -8.9809 2.00000
15 -8.5327 2.00000
16 -8.4357 2.00000
17 -8.0769 2.00000
18 -7.5417 2.00000
19 -7.4552 2.00000
20 -7.1263 2.00000
21 -6.8108 2.00000
22 -6.6230 2.00000
23 -6.1680 2.00274
24 -6.0881 2.01300
25 -5.8322 1.97083
26 0.1262 0.00000
27 0.3928 0.00000
28 0.4785 0.00000
29 0.6306 0.00000
30 0.8933 0.00000
31 0.9720 0.00000
32 1.2023 0.00000
33 1.3701 0.00000
34 1.5081 0.00000
35 1.5414 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3197 2.00000
2 -23.7844 2.00000
3 -23.7032 2.00000
4 -23.1445 2.00000
5 -14.3070 2.00000
6 -13.0553 2.00000
7 -12.9879 2.00000
8 -11.0250 2.00000
9 -10.5570 2.00000
10 -9.9898 2.00000
11 -9.6019 2.00000
12 -9.2387 2.00000
13 -9.1961 2.00000
14 -8.9833 2.00000
15 -8.5745 2.00000
16 -8.4353 2.00000
17 -8.0590 2.00000
18 -7.5536 2.00000
19 -7.4565 2.00000
20 -7.1273 2.00000
21 -6.8117 2.00000
22 -6.6111 2.00000
23 -6.1568 2.00350
24 -6.0846 2.01381
25 -5.8432 1.99814
26 0.0725 0.00000
27 0.3896 0.00000
28 0.5347 0.00000
29 0.6158 0.00000
30 0.8111 0.00000
31 0.9332 0.00000
32 1.2259 0.00000
33 1.4169 0.00000
34 1.5682 0.00000
35 1.6161 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3193 2.00000
2 -23.7840 2.00000
3 -23.7030 2.00000
4 -23.1440 2.00000
5 -14.3059 2.00000
6 -13.0556 2.00000
7 -12.9901 2.00000
8 -11.0201 2.00000
9 -10.5391 2.00000
10 -10.0124 2.00000
11 -9.6137 2.00000
12 -9.2363 2.00000
13 -9.2092 2.00000
14 -8.9802 2.00000
15 -8.5323 2.00000
16 -8.4353 2.00000
17 -8.0765 2.00000
18 -7.5412 2.00000
19 -7.4550 2.00000
20 -7.1261 2.00000
21 -6.8109 2.00000
22 -6.6225 2.00000
23 -6.1676 2.00277
24 -6.0820 2.01440
25 -5.8381 1.98614
26 0.1233 0.00000
27 0.4945 0.00000
28 0.5295 0.00000
29 0.6202 0.00000
30 0.9883 0.00000
31 1.0270 0.00000
32 1.2024 0.00000
33 1.2764 0.00000
34 1.4546 0.00000
35 1.6179 0.00000
--------------------------------------------------------------------------------------------------------
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
13.655 -16.729 -0.045 -0.023 0.004 0.057 0.029 -0.006
-16.729 20.525 0.057 0.029 -0.006 -0.072 -0.037 0.007
-0.045 0.057 -10.219 0.012 -0.038 12.618 -0.016 0.051
-0.023 0.029 0.012 -10.223 0.061 -0.016 12.623 -0.082
0.004 -0.006 -0.038 0.061 -10.311 0.051 -0.082 12.742
0.057 -0.072 12.618 -0.016 0.051 -15.499 0.021 -0.068
0.029 -0.037 -0.016 12.623 -0.082 0.021 -15.505 0.110
-0.006 0.007 0.051 -0.082 12.742 -0.068 0.110 -15.665
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.158 0.078 -0.017 0.064 0.031 -0.007
0.574 0.141 0.146 0.073 -0.014 0.029 0.014 -0.003
0.158 0.146 2.276 -0.025 0.074 0.283 -0.017 0.052
0.078 0.073 -0.025 2.293 -0.124 -0.016 0.290 -0.085
-0.017 -0.014 0.074 -0.124 2.454 0.052 -0.085 0.408
0.064 0.029 0.283 -0.016 0.052 0.040 -0.005 0.015
0.031 0.014 -0.017 0.290 -0.085 -0.005 0.043 -0.024
-0.007 -0.003 0.052 -0.085 0.408 0.015 -0.024 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 38.20520 1264.35536 -173.02265 -78.31100 -40.96169 -747.76472
Hartree 766.96762 1708.80316 622.30525 -56.86066 -34.95268 -486.94451
E(xc) -204.83565 -204.18595 -204.92423 -0.14664 -0.09470 -0.62087
Local -1386.27430 -3533.90984 -1032.94878 133.02095 74.62488 1213.02550
n-local 13.82861 13.84554 15.78973 0.98137 1.01329 -1.07298
augment 7.77355 7.17581 7.71683 -0.03808 -0.14768 0.83814
Kinetic 753.91900 738.08321 753.23430 0.04708 0.21847 25.58325
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8829350 1.7003243 -4.3164976 -1.3069843 -0.3001186 3.0438078
in kB -4.6189732 2.7242210 -6.9157946 -2.0940206 -0.4808432 4.8767199
external PRESSURE = -2.9368489 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
-----------------------------------------------------------------------------------------------
-.363E+02 0.200E+03 0.679E+02 0.381E+02 -.218E+03 -.773E+02 -.174E+01 0.183E+02 0.931E+01 0.177E-03 0.321E-03 0.537E-03
-.108E+03 -.394E+02 0.174E+03 0.106E+03 0.410E+02 -.192E+03 0.201E+01 -.154E+01 0.187E+02 0.342E-03 0.358E-03 0.673E-03
0.621E+02 0.687E+02 -.188E+03 -.549E+02 -.742E+02 0.205E+03 -.717E+01 0.474E+01 -.170E+02 0.294E-03 -.212E-03 0.126E-02
0.937E+02 -.153E+03 0.247E+01 -.103E+03 0.161E+03 -.914E+01 0.950E+01 -.800E+01 0.664E+01 0.473E-03 0.488E-04 0.499E-03
0.121E+03 0.144E+03 -.164E+02 -.123E+03 -.146E+03 0.162E+02 0.216E+01 0.173E+01 0.214E+00 -.488E-03 0.903E-03 0.126E-02
-.177E+03 0.746E+02 0.426E+02 0.180E+03 -.756E+02 -.413E+02 -.257E+01 0.212E+00 -.942E+00 0.635E-03 0.115E-03 0.127E-04
0.112E+03 -.969E+02 -.134E+03 -.114E+03 0.944E+02 0.139E+03 0.205E+01 0.205E+01 -.507E+01 -.123E-03 -.157E-02 0.105E-02
-.683E+02 -.156E+03 0.592E+02 0.750E+02 0.158E+03 -.601E+02 -.698E+01 -.253E+01 0.114E+01 0.865E-03 0.488E-03 -.362E-03
0.106E+02 0.418E+02 -.295E+02 -.106E+02 -.443E+02 0.314E+02 0.303E-01 0.254E+01 -.191E+01 -.549E-04 0.118E-04 0.783E-04
0.463E+02 0.155E+02 0.267E+02 -.488E+02 -.154E+02 -.286E+02 0.244E+01 -.490E-01 0.196E+01 -.637E-04 0.116E-04 0.780E-04
-.325E+02 0.256E+02 0.365E+02 0.337E+02 -.268E+02 -.387E+02 -.138E+01 0.161E+01 0.228E+01 0.873E-04 -.275E-04 -.537E-04
-.461E+02 0.620E+01 -.288E+02 0.481E+02 -.595E+01 0.312E+02 -.199E+01 -.197E+00 -.236E+01 0.472E-04 0.336E-04 0.368E-04
0.508E+02 -.105E+02 -.162E+02 -.540E+02 0.109E+02 0.161E+02 0.313E+01 0.471E-01 -.447E+00 0.885E-05 -.789E-04 0.121E-03
-.361E+01 -.202E+02 -.505E+02 0.503E+01 0.215E+02 0.535E+02 -.966E+00 -.763E+00 -.301E+01 -.289E-04 -.836E-04 0.723E-05
0.101E+02 -.256E+02 0.330E+02 -.948E+01 0.271E+02 -.384E+02 -.659E+00 -.109E+01 0.505E+01 0.522E-04 0.791E-04 0.683E-05
-.847E+01 -.313E+02 0.444E+02 0.805E+01 0.331E+02 -.473E+02 -.361E+00 -.135E+01 0.293E+01 0.584E-04 0.747E-04 -.662E-06
-.405E+02 -.333E+02 -.206E+02 0.433E+02 0.351E+02 0.230E+02 -.222E+01 -.154E+01 -.202E+01 0.139E-04 0.131E-04 -.290E-04
0.181E+02 -.259E+02 -.126E+02 -.191E+02 0.251E+02 0.179E+02 0.873E+00 0.107E+01 -.509E+01 0.365E-04 0.162E-03 -.200E-04
-----------------------------------------------------------------------------------------------
0.386E+01 -.152E+02 -.105E+02 -.142E-13 0.142E-13 -.959E-13 -.385E+01 0.152E+02 0.104E+02 0.233E-02 0.644E-03 0.516E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69652 2.24128 4.83658 0.083608 -0.109823 -0.020457
5.46858 4.64234 3.98498 0.224465 0.005940 -0.135095
3.31903 3.62461 6.69391 0.094355 -0.754647 0.008833
3.65824 5.91530 5.47086 -0.164750 0.111691 -0.026931
3.32898 2.28874 5.73959 -0.037942 -0.028087 0.065479
5.98948 3.15889 4.39612 0.248094 -0.770759 0.268218
2.94453 5.20845 6.78675 0.128641 -0.434794 -0.090610
5.00132 6.13224 4.49029 -0.213721 -0.761862 0.319908
3.30990 1.09527 6.62889 -0.015510 0.016528 -0.042416
2.15990 2.31536 4.81106 0.006115 -0.016197 0.045168
6.65246 2.41036 3.27534 -0.185107 0.362740 0.037727
6.94941 3.26716 5.54111 -0.081719 0.047081 -0.038157
1.46297 5.24101 6.92560 -0.095560 0.453368 -0.622033
3.42144 5.60861 8.12278 0.458329 0.498094 -0.004553
3.40640 8.07246 4.17813 -0.041717 0.485500 -0.417065
5.07141 6.79593 3.17088 -0.781672 0.373621 0.017332
5.96181 6.78491 5.36142 0.539246 0.258038 0.431140
3.29849 7.92226 4.89630 -0.165156 0.263569 0.203511
-----------------------------------------------------------------------------------
total drift: 0.008285 0.010880 -0.015333
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5703244725 eV
energy without entropy= -90.5870815867 energy(sigma->0) = -90.57591018
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.974 0.005 4.216
2 1.237 2.983 0.005 4.225
3 1.236 2.982 0.005 4.224
4 1.232 2.966 0.004 4.202
5 0.672 0.959 0.309 1.940
6 0.671 0.960 0.311 1.942
7 0.670 0.959 0.308 1.937
8 0.673 0.947 0.298 1.918
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.150 0.001 0.000 0.151
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.161 0.001 0.000 0.163
16 0.152 0.001 0.000 0.153
17 0.157 0.001 0.000 0.158
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 156.125
User time (sec): 155.265
System time (sec): 0.860
Elapsed time (sec): 156.346
Maximum memory used (kb): 888884.
Average memory used (kb): N/A
Minor page faults: 131293
Major page faults: 0
Voluntary context switches: 3127