./iterations/neb0_image07_iter174_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:36:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.240 0.494- 6 1.64 5 1.64
2 0.599 0.464 0.419- 6 1.64 8 1.65
3 0.304 0.348 0.683- 5 1.65 7 1.65
4 0.353 0.544 0.507- 7 1.64 8 1.65
5 0.332 0.222 0.579- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.304 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.510 0.655- 13 1.48 14 1.48 4 1.64 3 1.65
8 0.496 0.591 0.437- 16 1.49 17 1.49 2 1.65 4 1.65
9 0.345 0.100 0.663- 5 1.48
10 0.222 0.213 0.479- 5 1.49
11 0.664 0.237 0.328- 6 1.49
12 0.713 0.283 0.564- 6 1.49
13 0.148 0.549 0.657- 7 1.48
14 0.369 0.584 0.758- 7 1.48
15 0.347 0.901 0.496- 18 0.75
16 0.460 0.648 0.305- 8 1.49
17 0.562 0.691 0.526- 8 1.49
18 0.317 0.842 0.530- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471381540 0.240410180 0.493739110
0.599270430 0.464133400 0.418825520
0.304227730 0.347881200 0.682577380
0.353354120 0.543706650 0.507037420
0.332342390 0.222282620 0.579358900
0.616398990 0.304131160 0.451372270
0.290850780 0.510331080 0.655348090
0.495719660 0.591123300 0.437462630
0.344732740 0.100120600 0.662707790
0.222038150 0.213124610 0.479229610
0.664455670 0.236845230 0.327993610
0.712636740 0.282622900 0.563598940
0.147844680 0.548860380 0.656884820
0.368699540 0.584097930 0.757559770
0.347472920 0.901262940 0.496153280
0.460338630 0.648239950 0.304821560
0.561554550 0.691450980 0.526170400
0.316766720 0.841892710 0.530216740
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)
0.47138154 0.24041018 0.49373911
0.59927043 0.46413340 0.41882552
0.30422773 0.34788120 0.68257738
0.35335412 0.54370665 0.50703742
0.33234239 0.22228262 0.57935890
0.61639899 0.30413116 0.45137227
0.29085078 0.51033108 0.65534809
0.49571966 0.59112330 0.43746263
0.34473274 0.10012060 0.66270779
0.22203815 0.21312461 0.47922961
0.66445567 0.23684523 0.32799361
0.71263674 0.28262290 0.56359894
0.14784468 0.54886038 0.65688482
0.36869954 0.58409793 0.75755977
0.34747292 0.90126294 0.49615328
0.46033863 0.64823995 0.30482156
0.56155455 0.69145098 0.52617040
0.31676672 0.84189271 0.53021674
position of ions in cartesian coordinates (Angst):
4.71381540 2.40410180 4.93739110
5.99270430 4.64133400 4.18825520
3.04227730 3.47881200 6.82577380
3.53354120 5.43706650 5.07037420
3.32342390 2.22282620 5.79358900
6.16398990 3.04131160 4.51372270
2.90850780 5.10331080 6.55348090
4.95719660 5.91123300 4.37462630
3.44732740 1.00120600 6.62707790
2.22038150 2.13124610 4.79229610
6.64455670 2.36845230 3.27993610
7.12636740 2.82622900 5.63598940
1.47844680 5.48860380 6.56884820
3.68699540 5.84097930 7.57559770
3.47472920 9.01262940 4.96153280
4.60338630 6.48239950 3.04821560
5.61554550 6.91450980 5.26170400
3.16766720 8.41892710 5.30216740
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1336
Maximum index for augmentation-charges 4066 (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) : 0.3711695E+03 (-0.1432073E+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 = 1107.37194712
-Hartree energ DENC = -2899.08072455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16227680
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00047232
eigenvalues EBANDS = -270.00926643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.16952326 eV
energy without entropy = 371.16905093 energy(sigma->0) = 371.16936582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3679658E+03 (-0.3553378E+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 = 1107.37194712
-Hartree energ DENC = -2899.08072455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16227680
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00630239
eigenvalues EBANDS = -637.98091778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20370198 eV
energy without entropy = 3.19739959 energy(sigma->0) = 3.20160118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9948327E+02 (-0.9916126E+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 = 1107.37194712
-Hartree energ DENC = -2899.08072455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16227680
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01446791
eigenvalues EBANDS = -737.47235370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.27956842 eV
energy without entropy = -96.29403633 energy(sigma->0) = -96.28439106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4751256E+01 (-0.4739411E+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 = 1107.37194712
-Hartree energ DENC = -2899.08072455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16227680
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01757750
eigenvalues EBANDS = -742.22671922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.03082435 eV
energy without entropy = -101.04840185 energy(sigma->0) = -101.03668352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9868418E-01 (-0.9861464E-01)
number of electron 49.9999983 magnetization
augmentation part 2.6886221 magnetization
Broyden mixing:
rms(total) = 0.22597E+01 rms(broyden)= 0.22588E+01
rms(prec ) = 0.27607E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -2899.08072455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16227680
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01732475
eigenvalues EBANDS = -742.32515065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12950853 eV
energy without entropy = -101.14683328 energy(sigma->0) = -101.13528345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8573596E+01 (-0.3046194E+01)
number of electron 49.9999985 magnetization
augmentation part 2.1226017 magnetization
Broyden mixing:
rms(total) = 0.11860E+01 rms(broyden)= 0.11857E+01
rms(prec ) = 0.13180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
1.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3000.13878739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95244534
PAW double counting = 3146.44980549 -3084.82008065
entropy T*S EENTRO = 0.02111305
eigenvalues EBANDS = -638.02750667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55591250 eV
energy without entropy = -92.57702556 energy(sigma->0) = -92.56295019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8507002E+00 (-0.1723057E+00)
number of electron 49.9999986 magnetization
augmentation part 2.0365908 magnetization
Broyden mixing:
rms(total) = 0.47815E+00 rms(broyden)= 0.47808E+00
rms(prec ) = 0.58156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1133 1.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3026.51062892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11649744
PAW double counting = 4851.58837236 -4790.07919875
entropy T*S EENTRO = 0.01841131
eigenvalues EBANDS = -612.84576412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70521235 eV
energy without entropy = -91.72362366 energy(sigma->0) = -91.71134945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3698407E+00 (-0.5250806E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0556818 magnetization
Broyden mixing:
rms(total) = 0.16360E+00 rms(broyden)= 0.16358E+00
rms(prec ) = 0.22221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
2.2007 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3041.97931962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39837408
PAW double counting = 5610.20847640 -5548.70902291
entropy T*S EENTRO = 0.01601059
eigenvalues EBANDS = -598.27698855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33537170 eV
energy without entropy = -91.35138228 energy(sigma->0) = -91.34070856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8102630E-01 (-0.1310327E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0583386 magnetization
Broyden mixing:
rms(total) = 0.41947E-01 rms(broyden)= 0.41926E-01
rms(prec ) = 0.84543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
2.4311 1.1002 1.1002 1.6677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3057.71100479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39529924
PAW double counting = 5910.47213005 -5849.02595457
entropy T*S EENTRO = 0.01569617
eigenvalues EBANDS = -583.40760983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25434540 eV
energy without entropy = -91.27004157 energy(sigma->0) = -91.25957746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.8323102E-02 (-0.4326279E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0476809 magnetization
Broyden mixing:
rms(total) = 0.29814E-01 rms(broyden)= 0.29803E-01
rms(prec ) = 0.52777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6564
2.4933 2.4933 0.9568 1.1693 1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3067.41583703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77429462
PAW double counting = 5925.07991024 -5863.64860201
entropy T*S EENTRO = 0.01626018
eigenvalues EBANDS = -574.05914661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24602230 eV
energy without entropy = -91.26228247 energy(sigma->0) = -91.25144235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4232195E-02 (-0.1215419E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0546589 magnetization
Broyden mixing:
rms(total) = 0.13772E-01 rms(broyden)= 0.13764E-01
rms(prec ) = 0.29344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6482
2.7835 1.9018 1.9018 0.9594 1.1714 1.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3068.82660038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69030150
PAW double counting = 5846.41206813 -5784.93440303
entropy T*S EENTRO = 0.01635591
eigenvalues EBANDS = -572.61507495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25025449 eV
energy without entropy = -91.26661040 energy(sigma->0) = -91.25570646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2922736E-02 (-0.2682807E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0544465 magnetization
Broyden mixing:
rms(total) = 0.96903E-02 rms(broyden)= 0.96895E-02
rms(prec ) = 0.18522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7899
3.6408 2.5499 2.0479 1.1563 1.1563 0.9649 1.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3071.80522973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79336856
PAW double counting = 5865.57571525 -5804.09736245
entropy T*S EENTRO = 0.01632479
eigenvalues EBANDS = -569.74309196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25317723 eV
energy without entropy = -91.26950202 energy(sigma->0) = -91.25861882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3805621E-02 (-0.1390882E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0528821 magnetization
Broyden mixing:
rms(total) = 0.47566E-02 rms(broyden)= 0.47545E-02
rms(prec ) = 0.90964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7730
3.9376 2.5274 2.0714 0.9330 1.1737 1.1737 1.1836 1.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3073.46991937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80371841
PAW double counting = 5860.51459830 -5799.03398504
entropy T*S EENTRO = 0.01637314
eigenvalues EBANDS = -568.09486660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25698285 eV
energy without entropy = -91.27335599 energy(sigma->0) = -91.26244056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.3022581E-02 (-0.5416040E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0533255 magnetization
Broyden mixing:
rms(total) = 0.31392E-02 rms(broyden)= 0.31375E-02
rms(prec ) = 0.57278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8845
5.2396 2.5027 2.5027 1.2994 0.9034 1.1370 1.1370 1.1195 1.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3073.87764890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80339462
PAW double counting = 5864.83046901 -5803.35031225
entropy T*S EENTRO = 0.01650125
eigenvalues EBANDS = -567.68950747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26000543 eV
energy without entropy = -91.27650667 energy(sigma->0) = -91.26550584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1586878E-02 (-0.2501497E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0523225 magnetization
Broyden mixing:
rms(total) = 0.30549E-02 rms(broyden)= 0.30539E-02
rms(prec ) = 0.45166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8785
5.7833 2.7047 2.2825 1.8035 0.9176 0.9176 1.1096 1.1096 1.0785 1.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3074.27966205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81594408
PAW double counting = 5870.71221492 -5809.23566202
entropy T*S EENTRO = 0.01650057
eigenvalues EBANDS = -567.29802613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26159231 eV
energy without entropy = -91.27809288 energy(sigma->0) = -91.26709250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1054076E-02 (-0.1548661E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0526833 magnetization
Broyden mixing:
rms(total) = 0.12058E-02 rms(broyden)= 0.12046E-02
rms(prec ) = 0.21895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0023
6.8240 3.1729 2.5381 2.0114 1.1655 1.1655 1.2008 0.9503 0.9503 1.0233
1.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3074.18113174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80474946
PAW double counting = 5866.02495209 -5804.54687054
entropy T*S EENTRO = 0.01645501
eigenvalues EBANDS = -567.38789898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26264638 eV
energy without entropy = -91.27910140 energy(sigma->0) = -91.26813139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.6789190E-03 (-0.7072700E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0530588 magnetization
Broyden mixing:
rms(total) = 0.11536E-02 rms(broyden)= 0.11533E-02
rms(prec ) = 0.15789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9978
6.9564 3.3584 2.3850 2.3850 1.1155 1.1155 1.4184 1.1082 1.1082 0.9298
1.0465 1.0465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3074.13702412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80084180
PAW double counting = 5865.15409183 -5803.67519824
entropy T*S EENTRO = 0.01645806
eigenvalues EBANDS = -567.42959295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26332530 eV
energy without entropy = -91.27978336 energy(sigma->0) = -91.26881132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2609166E-03 (-0.3966971E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0531296 magnetization
Broyden mixing:
rms(total) = 0.95906E-03 rms(broyden)= 0.95855E-03
rms(prec ) = 0.12395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0477
7.2939 4.0368 2.5466 2.5466 1.7617 1.0599 1.0599 1.1630 1.1630 1.0810
1.0810 0.9135 0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3074.09771746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79863535
PAW double counting = 5864.40817020 -5802.92886548
entropy T*S EENTRO = 0.01647626
eigenvalues EBANDS = -567.46738341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26358622 eV
energy without entropy = -91.28006248 energy(sigma->0) = -91.26907831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.8976247E-04 (-0.1221934E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0529405 magnetization
Broyden mixing:
rms(total) = 0.36792E-03 rms(broyden)= 0.36771E-03
rms(prec ) = 0.49325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0064
7.5592 4.2871 2.6857 2.3499 1.9579 1.0751 1.0751 1.1440 1.1440 1.0610
1.0610 0.9323 0.9204 0.8370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3074.12264631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80060767
PAW double counting = 5865.24677346 -5803.76785665
entropy T*S EENTRO = 0.01646190
eigenvalues EBANDS = -567.44411437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26367598 eV
energy without entropy = -91.28013788 energy(sigma->0) = -91.26916328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2158814E-04 (-0.8397912E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0528045 magnetization
Broyden mixing:
rms(total) = 0.24848E-03 rms(broyden)= 0.24796E-03
rms(prec ) = 0.34740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0249
7.8320 4.5361 2.6816 2.5052 1.7811 1.6289 1.0467 1.0467 1.1662 1.1662
1.1209 1.1209 0.9142 0.9142 0.9128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3074.13593705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80163315
PAW double counting = 5865.61648393 -5804.13774862
entropy T*S EENTRO = 0.01645941
eigenvalues EBANDS = -567.43168671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26369757 eV
energy without entropy = -91.28015698 energy(sigma->0) = -91.26918404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2613969E-04 (-0.2819401E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0528272 magnetization
Broyden mixing:
rms(total) = 0.10001E-03 rms(broyden)= 0.99977E-04
rms(prec ) = 0.14380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0241
7.9579 4.7919 2.8187 2.5514 2.1316 1.8361 1.0557 1.0557 1.1286 1.1286
1.0710 1.0710 0.9926 0.9926 0.9239 0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3074.12185992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80087774
PAW double counting = 5865.47480429 -5803.99597594
entropy T*S EENTRO = 0.01646452
eigenvalues EBANDS = -567.44513272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26372371 eV
energy without entropy = -91.28018823 energy(sigma->0) = -91.26921188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7332770E-05 (-0.1450363E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0528272 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.37194712
-Hartree energ DENC = -3074.12151575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80085114
PAW double counting = 5865.47225747 -5803.99341944
entropy T*S EENTRO = 0.01646529
eigenvalues EBANDS = -567.44546807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26373104 eV
energy without entropy = -91.28019633 energy(sigma->0) = -91.26921947
--------------------------------------------------------------------------------------------------------
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 -79.6919 2 -79.7427 3 -79.6916 4 -79.7827 5 -93.1196
6 -93.1617 7 -93.1744 8 -93.2058 9 -39.6506 10 -39.6075
11 -39.6676 12 -39.6569 13 -39.7963 14 -39.7991 15 -40.5728
16 -39.7410 17 -39.6654 18 -40.5754
E-fermi : -5.7361 XC(G=0): -2.5782 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3702 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
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.684 -16.767 -0.022 -0.021 -0.004 0.028 0.027 0.005
-16.767 20.574 0.028 0.027 0.005 -0.036 -0.034 -0.006
-0.022 0.028 -10.237 0.012 -0.040 12.644 -0.016 0.053
-0.021 0.027 0.012 -10.249 0.062 -0.016 12.660 -0.083
-0.004 0.005 -0.040 0.062 -10.356 0.053 -0.083 12.802
0.028 -0.036 12.644 -0.016 0.053 -15.536 0.022 -0.071
0.027 -0.034 -0.016 12.660 -0.083 0.022 -15.557 0.112
0.005 -0.006 0.053 -0.083 12.802 -0.071 0.112 -15.749
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.079 0.072 0.012 0.032 0.029 0.005
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0.079 0.072 2.252 -0.034 0.080 0.266 -0.018 0.054
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0.012 0.012 0.080 -0.119 2.496 0.054 -0.085 0.430
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0.005 0.002 0.054 -0.084 0.430 0.015 -0.024 0.083
------------------------ 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 341.41055 1108.30373 -342.34444 -60.68382 -132.09307 -712.88304
Hartree 992.29866 1592.15189 489.67370 -46.68194 -86.77973 -462.56695
E(xc) -204.41310 -204.04328 -204.80687 0.07042 -0.17043 -0.64100
Local -1908.39215 -3262.41963 -736.96775 109.58326 212.75984 1151.30707
n-local 15.03621 14.92125 15.49591 -1.32808 0.66830 0.92310
augment 7.35807 7.04042 7.84518 0.10031 0.09080 0.75784
Kinetic 745.73575 734.37837 760.66882 -0.79238 5.66379 23.03742
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4329718 -2.1341961 -2.9023946 0.2677649 0.1395007 -0.0655522
in kB -5.5002296 -3.4193606 -4.6501508 0.4290068 0.2235049 -0.1050263
external PRESSURE = -4.5232470 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
-----------------------------------------------------------------------------------------------
-.321E+02 0.173E+03 0.622E+02 0.305E+02 -.182E+03 -.709E+02 0.161E+01 0.907E+01 0.873E+01 0.957E-04 -.164E-03 -.763E-04
-.188E+03 -.705E+02 0.112E+03 0.204E+03 0.772E+02 -.122E+03 -.164E+02 -.649E+01 0.101E+02 0.219E-03 0.174E-03 -.209E-03
0.990E+02 0.628E+02 -.215E+03 -.102E+03 -.699E+02 0.239E+03 0.262E+01 0.729E+01 -.246E+02 -.259E-03 0.831E-05 0.236E-03
0.125E+03 -.119E+03 0.799E+02 -.140E+03 0.117E+03 -.956E+02 0.151E+02 0.220E+01 0.156E+02 -.476E-04 0.212E-03 -.618E-04
0.101E+03 0.151E+03 -.126E+02 -.104E+03 -.154E+03 0.125E+02 0.243E+01 0.273E+01 0.397E-01 -.344E-03 0.882E-04 0.417E-03
-.166E+03 0.937E+02 0.350E+02 0.169E+03 -.956E+02 -.353E+02 -.280E+01 0.174E+01 0.250E+00 0.296E-03 0.159E-04 -.695E-04
0.998E+02 -.111E+03 -.129E+03 -.101E+03 0.113E+03 0.130E+03 0.719E+00 -.244E+01 -.160E+01 -.316E-04 -.264E-03 0.272E-03
-.501E+02 -.161E+03 0.730E+02 0.506E+02 0.165E+03 -.733E+02 -.509E+00 -.369E+01 0.414E+00 0.314E-04 0.181E-03 -.657E-04
0.528E+01 0.425E+02 -.292E+02 -.504E+01 -.452E+02 0.310E+02 -.278E+00 0.265E+01 -.181E+01 -.300E-04 -.575E-04 0.270E-04
0.436E+02 0.194E+02 0.292E+02 -.459E+02 -.196E+02 -.312E+02 0.231E+01 0.193E+00 0.213E+01 -.300E-04 -.125E-04 0.199E-04
-.276E+02 0.269E+02 0.402E+02 0.286E+02 -.284E+02 -.429E+02 -.104E+01 0.145E+01 0.267E+01 0.314E-04 -.220E-04 -.369E-04
-.426E+02 0.147E+02 -.289E+02 0.446E+02 -.151E+02 0.312E+02 -.202E+01 0.480E+00 -.235E+01 0.373E-04 0.483E-05 0.176E-04
0.491E+02 -.202E+02 -.123E+02 -.524E+02 0.211E+02 0.123E+02 0.312E+01 -.835E+00 -.379E-01 0.276E-05 -.362E-05 0.475E-04
-.117E+02 -.301E+02 -.454E+02 0.135E+02 0.317E+02 0.478E+02 -.169E+01 -.161E+01 -.221E+01 -.619E-05 0.318E-04 0.413E-04
-.180E+01 -.161E+02 0.129E+02 0.388E+01 0.201E+02 -.152E+02 -.207E+01 -.401E+01 0.229E+01 0.112E-04 -.329E-04 0.483E-04
0.504E+01 -.286E+02 0.469E+02 -.574E+01 0.298E+02 -.498E+02 0.786E+00 -.124E+01 0.285E+01 0.157E-04 0.381E-04 -.292E-04
-.283E+02 -.407E+02 -.186E+02 0.297E+02 0.428E+02 0.205E+02 -.139E+01 -.212E+01 -.187E+01 -.361E-04 0.369E-04 -.246E-05
0.176E+02 0.398E+01 -.910E+01 -.197E+02 -.797E+01 0.114E+02 0.208E+01 0.398E+01 -.230E+01 0.538E-04 0.513E-04 0.138E-04
-----------------------------------------------------------------------------------------------
-.260E+01 -.933E+01 -.828E+01 0.142E-13 0.666E-13 -.924E-13 0.258E+01 0.935E+01 0.828E+01 0.103E-04 0.286E-03 0.590E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71382 2.40410 4.93739 0.007862 -0.086516 0.054900
5.99270 4.64133 4.18826 -0.128262 0.211440 0.047392
3.04228 3.47881 6.82577 0.054213 0.155196 -0.063647
3.53354 5.43707 5.07037 0.134145 0.149302 -0.175122
3.32342 2.22283 5.79359 0.074466 -0.164893 -0.104476
6.16399 3.04131 4.51372 -0.077522 -0.184454 0.032221
2.90851 5.10331 6.55348 -0.018405 -0.131772 0.061532
4.95720 5.91123 4.37463 0.001818 0.046849 0.051835
3.44733 1.00121 6.62708 -0.042356 0.015117 0.021783
2.22038 2.13125 4.79230 0.010562 -0.023769 0.079613
6.64456 2.36845 3.27994 -0.030567 -0.008620 -0.019166
7.12637 2.82623 5.63599 -0.032936 0.128280 -0.040613
1.47845 5.48860 6.56885 -0.081226 0.017822 -0.031459
3.68700 5.84098 7.57560 0.051931 0.005299 0.164578
3.47473 9.01263 4.96153 0.008053 -0.002391 -0.018710
4.60339 6.48240 3.04822 0.087384 -0.071957 0.001742
5.61555 6.91451 5.26170 0.010272 -0.047496 -0.050415
3.16767 8.41893 5.30217 -0.029433 -0.007437 -0.011988
-----------------------------------------------------------------------------------
total drift: -0.016965 0.018778 0.000893
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2637310398 eV
energy without entropy= -91.2801963276 energy(sigma->0) = -91.26921947
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.983 0.004 4.219
2 1.236 2.971 0.005 4.213
3 1.242 2.958 0.006 4.206
4 1.239 2.967 0.005 4.211
5 0.673 0.954 0.304 1.931
6 0.671 0.955 0.309 1.934
7 0.677 0.964 0.303 1.943
8 0.673 0.950 0.299 1.921
9 0.153 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 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.653
User time (sec): 158.809
System time (sec): 0.844
Elapsed time (sec): 159.809
Maximum memory used (kb): 888468.
Average memory used (kb): N/A
Minor page faults: 158172
Major page faults: 0
Voluntary context switches: 2148