iterations/neb0_image09_iter232_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 07:19:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 6 1.64 5 1.64
2 0.570 0.451 0.404- 8 1.64 6 1.64
3 0.322 0.349 0.676- 7 1.65 5 1.65
4 0.376 0.579 0.543- 8 1.64 7 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.296 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.513 0.673- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.512 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.334 0.097 0.671- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.297 0.557- 6 1.49
13 0.156 0.543 0.659- 7 1.49
14 0.358 0.567 0.798- 7 1.49
15 0.316 0.914 0.433- 18 0.75
16 0.474 0.673 0.331- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.280 0.858 0.467- 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)
0.472377970 0.215118090 0.493884630
0.570330620 0.451413500 0.404276740
0.322368240 0.349397410 0.676049340
0.375862800 0.579390340 0.542880310
0.333290020 0.214935030 0.581657120
0.606389870 0.296401720 0.445322980
0.300436030 0.512515610 0.672895320
0.511686150 0.597174810 0.452520670
0.334043310 0.096606240 0.671349830
0.218973050 0.211168430 0.486113940
0.659089900 0.228634620 0.324249090
0.705778620 0.296865400 0.556544870
0.155704940 0.543328420 0.659388790
0.358196920 0.567402980 0.798430620
0.315943910 0.914347110 0.432698060
0.474435380 0.673199910 0.331123400
0.614794740 0.666537660 0.534244510
0.280383670 0.858080700 0.467427400
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)
0.47237797 0.21511809 0.49388463
0.57033062 0.45141350 0.40427674
0.32236824 0.34939741 0.67604934
0.37586280 0.57939034 0.54288031
0.33329002 0.21493503 0.58165712
0.60638987 0.29640172 0.44532298
0.30043603 0.51251561 0.67289532
0.51168615 0.59717481 0.45252067
0.33404331 0.09660624 0.67134983
0.21897305 0.21116843 0.48611394
0.65908990 0.22863462 0.32424909
0.70577862 0.29686540 0.55654487
0.15570494 0.54332842 0.65938879
0.35819692 0.56740298 0.79843062
0.31594391 0.91434711 0.43269806
0.47443538 0.67319991 0.33112340
0.61479474 0.66653766 0.53424451
0.28038367 0.85808070 0.46742740
position of ions in cartesian coordinates (Angst):
4.72377970 2.15118090 4.93884630
5.70330620 4.51413500 4.04276740
3.22368240 3.49397410 6.76049340
3.75862800 5.79390340 5.42880310
3.33290020 2.14935030 5.81657120
6.06389870 2.96401720 4.45322980
3.00436030 5.12515610 6.72895320
5.11686150 5.97174810 4.52520670
3.34043310 0.96606240 6.71349830
2.18973050 2.11168430 4.86113940
6.59089900 2.28634620 3.24249090
7.05778620 2.96865400 5.56544870
1.55704940 5.43328420 6.59388790
3.58196920 5.67402980 7.98430620
3.15943910 9.14347110 4.32698060
4.74435380 6.73199910 3.31123400
6.14794740 6.66537660 5.34244510
2.80383670 8.58080700 4.67427400
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740859E+03 (-0.1428155E+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 = 1066.32012725
-Hartree energ DENC = -2857.70281276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05169340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02018957
eigenvalues EBANDS = -267.32811172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.08590374 eV
energy without entropy = 374.06571417 energy(sigma->0) = 374.07917389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707903E+03 (-0.3581950E+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 = 1066.32012725
-Hartree energ DENC = -2857.70281276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05169340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147218
eigenvalues EBANDS = -638.09965815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29563992 eV
energy without entropy = 3.29416774 energy(sigma->0) = 3.29514920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000407E+03 (-0.9971114E+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 = 1066.32012725
-Hartree energ DENC = -2857.70281276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05169340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01447457
eigenvalues EBANDS = -738.15338019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74507973 eV
energy without entropy = -96.75955430 energy(sigma->0) = -96.74990459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4530397E+01 (-0.4519702E+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 = 1066.32012725
-Hartree energ DENC = -2857.70281276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05169340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01794159
eigenvalues EBANDS = -742.68724459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27547711 eV
energy without entropy = -101.29341870 energy(sigma->0) = -101.28145764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8875938E-01 (-0.8871923E-01)
number of electron 49.9999921 magnetization
augmentation part 2.7017042 magnetization
Broyden mixing:
rms(total) = 0.22709E+01 rms(broyden)= 0.22700E+01
rms(prec ) = 0.27746E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -2857.70281276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05169340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01758667
eigenvalues EBANDS = -742.77564904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36423648 eV
energy without entropy = -101.38182315 energy(sigma->0) = -101.37009871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8681415E+01 (-0.3098183E+01)
number of electron 49.9999931 magnetization
augmentation part 2.1324297 magnetization
Broyden mixing:
rms(total) = 0.11910E+01 rms(broyden)= 0.11906E+01
rms(prec ) = 0.13235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1887
1.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -2959.76099915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89939712
PAW double counting = 3156.96212412 -3095.35678642
entropy T*S EENTRO = 0.01769044
eigenvalues EBANDS = -637.39952604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68282147 eV
energy without entropy = -92.70051192 energy(sigma->0) = -92.68871829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8718460E+00 (-0.1718671E+00)
number of electron 49.9999932 magnetization
augmentation part 2.0469169 magnetization
Broyden mixing:
rms(total) = 0.47958E+00 rms(broyden)= 0.47952E+00
rms(prec ) = 0.58326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.1130 1.4411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -2986.09959201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08346662
PAW double counting = 4873.44160037 -4811.96123551
entropy T*S EENTRO = 0.01543024
eigenvalues EBANDS = -612.24592358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81097543 eV
energy without entropy = -91.82640568 energy(sigma->0) = -91.81611885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3763764E+00 (-0.5461296E-01)
number of electron 49.9999932 magnetization
augmentation part 2.0655999 magnetization
Broyden mixing:
rms(total) = 0.16226E+00 rms(broyden)= 0.16225E+00
rms(prec ) = 0.22103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1935 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -3001.73550276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39295040
PAW double counting = 5645.74614035 -5584.27885214
entropy T*S EENTRO = 0.01406566
eigenvalues EBANDS = -597.52867896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43459901 eV
energy without entropy = -91.44866466 energy(sigma->0) = -91.43928756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8073504E-01 (-0.1317436E-01)
number of electron 49.9999932 magnetization
augmentation part 2.0678329 magnetization
Broyden mixing:
rms(total) = 0.42267E-01 rms(broyden)= 0.42246E-01
rms(prec ) = 0.84929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5751
2.4303 1.0966 1.0966 1.6768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -3017.42262142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39583894
PAW double counting = 5945.73038568 -5884.31619130
entropy T*S EENTRO = 0.01403232
eigenvalues EBANDS = -582.71058663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35386397 eV
energy without entropy = -91.36789628 energy(sigma->0) = -91.35854141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8122718E-02 (-0.4411138E-02)
number of electron 49.9999933 magnetization
augmentation part 2.0572340 magnetization
Broyden mixing:
rms(total) = 0.29966E-01 rms(broyden)= 0.29954E-01
rms(prec ) = 0.52801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6405
2.4726 2.4726 0.9450 1.1561 1.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -3027.20550982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78088555
PAW double counting = 5958.14202699 -5896.74300485
entropy T*S EENTRO = 0.01437845
eigenvalues EBANDS = -573.28979603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34574125 eV
energy without entropy = -91.36011970 energy(sigma->0) = -91.35053407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4360201E-02 (-0.1178802E-02)
number of electron 49.9999933 magnetization
augmentation part 2.0640558 magnetization
Broyden mixing:
rms(total) = 0.13154E-01 rms(broyden)= 0.13146E-01
rms(prec ) = 0.29104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6613
2.8060 1.9483 1.9483 0.9477 1.1587 1.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -3028.45575642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69472395
PAW double counting = 5881.45798591 -5820.01365240
entropy T*S EENTRO = 0.01431797
eigenvalues EBANDS = -572.00299890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35010145 eV
energy without entropy = -91.36441942 energy(sigma->0) = -91.35487411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3271011E-02 (-0.2901375E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0647989 magnetization
Broyden mixing:
rms(total) = 0.11116E-01 rms(broyden)= 0.11115E-01
rms(prec ) = 0.19157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7589
3.5000 2.5276 2.0261 1.1469 1.1469 0.9823 0.9823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -3031.45468868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79059731
PAW double counting = 5896.10290458 -5834.65424772
entropy T*S EENTRO = 0.01428195
eigenvalues EBANDS = -569.10749835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35337246 eV
energy without entropy = -91.36765441 energy(sigma->0) = -91.35813311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.3475811E-02 (-0.1344598E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0625010 magnetization
Broyden mixing:
rms(total) = 0.40825E-02 rms(broyden)= 0.40797E-02
rms(prec ) = 0.86777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8489
4.4009 2.5558 2.1573 1.3636 0.9484 1.0419 1.1617 1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -3033.00249595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80506576
PAW double counting = 5896.47506198 -5835.02748313
entropy T*S EENTRO = 0.01433529
eigenvalues EBANDS = -567.57661067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35684827 eV
energy without entropy = -91.37118357 energy(sigma->0) = -91.36162670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3161042E-02 (-0.5865264E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0618463 magnetization
Broyden mixing:
rms(total) = 0.36692E-02 rms(broyden)= 0.36671E-02
rms(prec ) = 0.58368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9068
5.4414 2.6705 2.2651 1.5074 0.9272 1.1069 1.1069 1.0678 1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -3033.64350414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81236948
PAW double counting = 5902.29791415 -5840.85171017
entropy T*S EENTRO = 0.01436659
eigenvalues EBANDS = -566.94472367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36000931 eV
energy without entropy = -91.37437591 energy(sigma->0) = -91.36479818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1526388E-02 (-0.1360837E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0615949 magnetization
Broyden mixing:
rms(total) = 0.31468E-02 rms(broyden)= 0.31465E-02
rms(prec ) = 0.45404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0161
6.3880 2.9002 2.3899 1.9970 1.1872 1.1872 0.9523 0.9523 1.1035 1.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -3033.80284139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81431657
PAW double counting = 5902.71498017 -5841.26990216
entropy T*S EENTRO = 0.01435075
eigenvalues EBANDS = -566.78771808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36153570 eV
energy without entropy = -91.37588646 energy(sigma->0) = -91.36631929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1403889E-02 (-0.3336937E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0628066 magnetization
Broyden mixing:
rms(total) = 0.19604E-02 rms(broyden)= 0.19582E-02
rms(prec ) = 0.26922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0402
6.8991 3.2731 2.5635 1.9979 1.2723 1.1591 1.1591 0.9464 0.9464 1.1124
1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -3033.67540007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80088607
PAW double counting = 5896.86484171 -5835.41716296
entropy T*S EENTRO = 0.01433036
eigenvalues EBANDS = -566.90571315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36293959 eV
energy without entropy = -91.37726995 energy(sigma->0) = -91.36771638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3556462E-03 (-0.8042587E-05)
number of electron 49.9999933 magnetization
augmentation part 2.0626681 magnetization
Broyden mixing:
rms(total) = 0.11810E-02 rms(broyden)= 0.11803E-02
rms(prec ) = 0.15586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0297
7.0146 3.5791 2.6414 2.2721 1.7310 1.1002 1.1002 1.1117 1.1117 0.9119
0.9119 0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -3033.70430399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80242272
PAW double counting = 5898.21833879 -5836.77135549
entropy T*S EENTRO = 0.01434995
eigenvalues EBANDS = -566.87802567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36329524 eV
energy without entropy = -91.37764519 energy(sigma->0) = -91.36807856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2209781E-03 (-0.3608153E-05)
number of electron 49.9999933 magnetization
augmentation part 2.0625896 magnetization
Broyden mixing:
rms(total) = 0.98921E-03 rms(broyden)= 0.98905E-03
rms(prec ) = 0.12140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0465
7.2744 4.1873 2.6946 2.4255 1.8514 1.1670 1.1670 1.0918 1.0918 0.9224
0.8893 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -3033.66338893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80064397
PAW double counting = 5897.34240007 -5835.89516436
entropy T*S EENTRO = 0.01434856
eigenvalues EBANDS = -566.91763397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36351622 eV
energy without entropy = -91.37786477 energy(sigma->0) = -91.36829907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5162978E-04 (-0.8862490E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0624329 magnetization
Broyden mixing:
rms(total) = 0.40529E-03 rms(broyden)= 0.40508E-03
rms(prec ) = 0.52780E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0411
7.6230 4.3944 2.7498 2.4034 1.8441 1.0092 1.0092 1.1762 1.1762 1.0883
1.0883 1.0959 0.9587 0.9587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -3033.67292334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80148607
PAW double counting = 5898.27377108 -5836.82688148
entropy T*S EENTRO = 0.01434682
eigenvalues EBANDS = -566.90864545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36356785 eV
energy without entropy = -91.37791467 energy(sigma->0) = -91.36835012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2972255E-04 (-0.7059998E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0624468 magnetization
Broyden mixing:
rms(total) = 0.19725E-03 rms(broyden)= 0.19685E-03
rms(prec ) = 0.27350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0279
7.7774 4.6102 2.6353 2.6353 1.8799 1.4999 0.9915 0.9915 1.1735 1.1735
1.1558 1.1558 0.9296 0.9296 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -3033.67116032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80147375
PAW double counting = 5898.55023024 -5837.10338264
entropy T*S EENTRO = 0.01434316
eigenvalues EBANDS = -566.91038020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36359757 eV
energy without entropy = -91.37794073 energy(sigma->0) = -91.36837862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1516468E-04 (-0.2390044E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0624307 magnetization
Broyden mixing:
rms(total) = 0.20911E-03 rms(broyden)= 0.20908E-03
rms(prec ) = 0.26832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0261
7.9262 4.7234 2.7837 2.6035 1.9139 1.9139 1.0497 1.0497 1.2343 1.2343
1.1464 1.1464 0.9326 0.9326 0.9131 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -3033.67399027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80164799
PAW double counting = 5898.71209312 -5837.26533719
entropy T*S EENTRO = 0.01434392
eigenvalues EBANDS = -566.90764874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36361273 eV
energy without entropy = -91.37795665 energy(sigma->0) = -91.36839404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5018070E-05 (-0.8815131E-07)
number of electron 49.9999933 magnetization
augmentation part 2.0624307 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.32012725
-Hartree energ DENC = -3033.67408972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80165077
PAW double counting = 5898.73965151 -5837.29290570
entropy T*S EENTRO = 0.01434525
eigenvalues EBANDS = -566.90754830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36361775 eV
energy without entropy = -91.37796300 energy(sigma->0) = -91.36839950
--------------------------------------------------------------------------------------------------------
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 -79.6990 2 -79.7095 3 -79.7424 4 -79.7477 5 -93.1521
6 -93.1345 7 -93.1831 8 -93.1344 9 -39.6821 10 -39.6486
11 -39.6741 12 -39.6348 13 -39.7141 14 -39.7192 15 -40.4206
16 -39.6929 17 -39.6689 18 -40.4238
E-fermi : -5.7137 XC(G=0): -2.6021 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3213 2.00000
2 -23.8002 2.00000
3 -23.7961 2.00000
4 -23.2518 2.00000
5 -14.3074 2.00000
6 -13.1056 2.00000
7 -13.0361 2.00000
8 -11.0834 2.00000
9 -10.2720 2.00000
10 -9.6493 2.00000
11 -9.3708 2.00000
12 -9.1866 2.00000
13 -9.1276 2.00000
14 -9.0643 2.00000
15 -8.8017 2.00000
16 -8.5250 2.00000
17 -8.1368 2.00000
18 -7.6706 2.00000
19 -7.6227 2.00000
20 -7.1893 2.00000
21 -6.9919 2.00000
22 -6.8677 2.00000
23 -6.2138 2.00231
24 -6.1713 2.00566
25 -5.8763 1.98646
26 0.1700 0.00000
27 0.3947 0.00000
28 0.5223 0.00000
29 0.5727 0.00000
30 0.7495 0.00000
31 1.2972 0.00000
32 1.4050 0.00000
33 1.4985 0.00000
34 1.5852 0.00000
35 1.7780 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3218 2.00000
2 -23.8006 2.00000
3 -23.7966 2.00000
4 -23.2523 2.00000
5 -14.3076 2.00000
6 -13.1060 2.00000
7 -13.0363 2.00000
8 -11.0839 2.00000
9 -10.2703 2.00000
10 -9.6516 2.00000
11 -9.3705 2.00000
12 -9.1880 2.00000
13 -9.1282 2.00000
14 -9.0647 2.00000
15 -8.8019 2.00000
16 -8.5254 2.00000
17 -8.1375 2.00000
18 -7.6711 2.00000
19 -7.6238 2.00000
20 -7.1905 2.00000
21 -6.9925 2.00000
22 -6.8687 2.00000
23 -6.2108 2.00247
24 -6.1719 2.00560
25 -5.8834 2.00276
26 0.2971 0.00000
27 0.3413 0.00000
28 0.5591 0.00000
29 0.6866 0.00000
30 0.7301 0.00000
31 0.9635 0.00000
32 1.4020 0.00000
33 1.5588 0.00000
34 1.6802 0.00000
35 1.6943 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3217 2.00000
2 -23.8006 2.00000
3 -23.7967 2.00000
4 -23.2522 2.00000
5 -14.3071 2.00000
6 -13.1072 2.00000
7 -13.0366 2.00000
8 -11.0828 2.00000
9 -10.2469 2.00000
10 -9.6265 2.00000
11 -9.4558 2.00000
12 -9.2855 2.00000
13 -9.1596 2.00000
14 -8.9240 2.00000
15 -8.7413 2.00000
16 -8.5259 2.00000
17 -8.1672 2.00000
18 -7.6704 2.00000
19 -7.6230 2.00000
20 -7.1916 2.00000
21 -6.9908 2.00000
22 -6.8802 2.00000
23 -6.2134 2.00233
24 -6.1743 2.00533
25 -5.8733 1.97913
26 0.2626 0.00000
27 0.4305 0.00000
28 0.4928 0.00000
29 0.6590 0.00000
30 0.9332 0.00000
31 1.0673 0.00000
32 1.2972 0.00000
33 1.5309 0.00000
34 1.6068 0.00000
35 1.7151 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3217 2.00000
2 -23.8006 2.00000
3 -23.7966 2.00000
4 -23.2523 2.00000
5 -14.3076 2.00000
6 -13.1059 2.00000
7 -13.0363 2.00000
8 -11.0839 2.00000
9 -10.2720 2.00000
10 -9.6498 2.00000
11 -9.3712 2.00000
12 -9.1872 2.00000
13 -9.1282 2.00000
14 -9.0652 2.00000
15 -8.8021 2.00000
16 -8.5246 2.00000
17 -8.1378 2.00000
18 -7.6713 2.00000
19 -7.6236 2.00000
20 -7.1907 2.00000
21 -6.9912 2.00000
22 -6.8685 2.00000
23 -6.2143 2.00229
24 -6.1732 2.00546
25 -5.8782 1.99100
26 0.2621 0.00000
27 0.4386 0.00000
28 0.5134 0.00000
29 0.6908 0.00000
30 0.7402 0.00000
31 0.8564 0.00000
32 1.3162 0.00000
33 1.5277 0.00000
34 1.6738 0.00000
35 1.7503 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3217 2.00000
2 -23.8005 2.00000
3 -23.7966 2.00000
4 -23.2523 2.00000
5 -14.3071 2.00000
6 -13.1075 2.00000
7 -13.0365 2.00000
8 -11.0827 2.00000
9 -10.2449 2.00000
10 -9.6283 2.00000
11 -9.4553 2.00000
12 -9.2854 2.00000
13 -9.1603 2.00000
14 -8.9239 2.00000
15 -8.7410 2.00000
16 -8.5256 2.00000
17 -8.1674 2.00000
18 -7.6703 2.00000
19 -7.6231 2.00000
20 -7.1920 2.00000
21 -6.9908 2.00000
22 -6.8799 2.00000
23 -6.2102 2.00250
24 -6.1738 2.00539
25 -5.8797 1.99469
26 0.3248 0.00000
27 0.5158 0.00000
28 0.5340 0.00000
29 0.6543 0.00000
30 0.9152 0.00000
31 1.0921 0.00000
32 1.2498 0.00000
33 1.4585 0.00000
34 1.5048 0.00000
35 1.6335 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3217 2.00000
2 -23.8006 2.00000
3 -23.7967 2.00000
4 -23.2522 2.00000
5 -14.3071 2.00000
6 -13.1073 2.00000
7 -13.0365 2.00000
8 -11.0829 2.00000
9 -10.2466 2.00000
10 -9.6266 2.00000
11 -9.4557 2.00000
12 -9.2854 2.00000
13 -9.1602 2.00000
14 -8.9242 2.00000
15 -8.7411 2.00000
16 -8.5249 2.00000
17 -8.1677 2.00000
18 -7.6705 2.00000
19 -7.6231 2.00000
20 -7.1918 2.00000
21 -6.9895 2.00000
22 -6.8798 2.00000
23 -6.2131 2.00235
24 -6.1754 2.00522
25 -5.8745 1.98212
26 0.3576 0.00000
27 0.3836 0.00000
28 0.5562 0.00000
29 0.7197 0.00000
30 0.9274 0.00000
31 1.0345 0.00000
32 1.2632 0.00000
33 1.3676 0.00000
34 1.5448 0.00000
35 1.7232 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3217 2.00000
2 -23.8006 2.00000
3 -23.7965 2.00000
4 -23.2524 2.00000
5 -14.3077 2.00000
6 -13.1060 2.00000
7 -13.0362 2.00000
8 -11.0840 2.00000
9 -10.2700 2.00000
10 -9.6515 2.00000
11 -9.3705 2.00000
12 -9.1880 2.00000
13 -9.1282 2.00000
14 -9.0653 2.00000
15 -8.8018 2.00000
16 -8.5243 2.00000
17 -8.1380 2.00000
18 -7.6710 2.00000
19 -7.6238 2.00000
20 -7.1910 2.00000
21 -6.9914 2.00000
22 -6.8683 2.00000
23 -6.2105 2.00249
24 -6.1729 2.00549
25 -5.8846 2.00531
26 0.2845 0.00000
27 0.4005 0.00000
28 0.5374 0.00000
29 0.7241 0.00000
30 0.8671 0.00000
31 1.0729 0.00000
32 1.1871 0.00000
33 1.4017 0.00000
34 1.6256 0.00000
35 1.7382 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3213 2.00000
2 -23.8002 2.00000
3 -23.7962 2.00000
4 -23.2519 2.00000
5 -14.3069 2.00000
6 -13.1072 2.00000
7 -13.0363 2.00000
8 -11.0823 2.00000
9 -10.2445 2.00000
10 -9.6280 2.00000
11 -9.4547 2.00000
12 -9.2850 2.00000
13 -9.1606 2.00000
14 -8.9237 2.00000
15 -8.7407 2.00000
16 -8.5243 2.00000
17 -8.1675 2.00000
18 -7.6696 2.00000
19 -7.6226 2.00000
20 -7.1915 2.00000
21 -6.9894 2.00000
22 -6.8790 2.00000
23 -6.2093 2.00255
24 -6.1746 2.00530
25 -5.8802 1.99577
26 0.3511 0.00000
27 0.4714 0.00000
28 0.5517 0.00000
29 0.6837 0.00000
30 1.0317 0.00000
31 1.2160 0.00000
32 1.2486 0.00000
33 1.4393 0.00000
34 1.5451 0.00000
35 1.6377 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
13.682 -16.765 -0.039 -0.019 0.002 0.049 0.024 -0.002
-16.765 20.571 0.049 0.024 -0.002 -0.062 -0.030 0.003
-0.039 0.049 -10.248 0.013 -0.037 12.659 -0.017 0.050
-0.019 0.024 0.013 -10.254 0.064 -0.017 12.667 -0.086
0.002 -0.002 -0.037 0.064 -10.349 0.050 -0.086 12.794
0.049 -0.062 12.659 -0.017 0.050 -15.556 0.022 -0.067
0.024 -0.030 -0.017 12.667 -0.086 0.022 -15.567 0.116
-0.002 0.003 0.050 -0.086 12.794 -0.067 0.116 -15.737
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.136 0.064 -0.006 0.055 0.026 -0.003
0.576 0.140 0.126 0.061 -0.007 0.025 0.012 -0.001
0.136 0.126 2.260 -0.029 0.074 0.276 -0.018 0.051
0.064 0.061 -0.029 2.295 -0.123 -0.018 0.289 -0.087
-0.006 -0.007 0.074 -0.123 2.469 0.051 -0.087 0.416
0.055 0.025 0.276 -0.018 0.051 0.038 -0.005 0.014
0.026 0.012 -0.018 0.289 -0.087 -0.005 0.042 -0.024
-0.003 -0.001 0.051 -0.087 0.416 0.014 -0.024 0.078
------------------------ 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 123.78099 1230.24693 -287.70990 -35.18050 -36.87478 -734.30566
Hartree 822.02713 1678.20023 533.44066 -31.95255 -23.41542 -474.14634
E(xc) -204.56415 -203.96179 -204.82234 0.05738 -0.08702 -0.66836
Local -1524.63728 -3465.68545 -835.46275 69.53546 56.90677 1182.75903
n-local 14.86975 14.03019 15.33807 -0.44073 0.29744 1.06014
augment 7.63392 6.96477 7.95757 0.00241 0.05195 0.79525
Kinetic 750.45604 729.79651 760.63989 -2.00394 3.13631 24.38659
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9005523 -2.8755475 -3.0857391 0.0175299 0.0152311 -0.1193582
in kB -4.6471992 -4.6071370 -4.9439012 0.0280860 0.0244029 -0.1912330
external PRESSURE = -4.7327458 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.183E+03 0.578E+02 0.350E+02 -.199E+03 -.655E+02 -.834E+00 0.159E+02 0.778E+01 0.170E-04 -.129E-03 0.161E-04
-.128E+03 -.447E+02 0.160E+03 0.133E+03 0.464E+02 -.178E+03 -.430E+01 -.175E+01 0.178E+02 0.124E-03 0.219E-03 -.471E-03
0.834E+02 0.574E+02 -.188E+03 -.812E+02 -.631E+02 0.207E+03 -.221E+01 0.574E+01 -.191E+02 -.758E-04 0.633E-05 0.589E-03
0.884E+02 -.157E+03 0.153E+02 -.101E+03 0.167E+03 -.231E+02 0.121E+02 -.968E+01 0.791E+01 -.351E-04 0.206E-03 0.300E-04
0.113E+03 0.139E+03 -.180E+02 -.116E+03 -.141E+03 0.178E+02 0.267E+01 0.240E+01 0.149E+00 -.808E-04 0.159E-03 0.280E-03
-.166E+03 0.804E+02 0.406E+02 0.169E+03 -.817E+02 -.406E+02 -.324E+01 0.131E+01 -.538E-01 -.180E-04 0.350E-03 -.154E-03
0.105E+03 -.913E+02 -.131E+03 -.107E+03 0.930E+02 0.133E+03 0.179E+01 -.174E+01 -.231E+01 0.140E-03 -.130E-03 -.212E-04
-.765E+02 -.154E+03 0.600E+02 0.780E+02 0.157E+03 -.606E+02 -.145E+01 -.313E+01 0.576E+00 -.674E-04 -.254E-03 -.283E-04
0.925E+01 0.409E+02 -.309E+02 -.923E+01 -.434E+02 0.328E+02 -.160E-01 0.257E+01 -.194E+01 -.333E-04 -.423E-04 0.496E-04
0.451E+02 0.153E+02 0.270E+02 -.475E+02 -.154E+02 -.290E+02 0.242E+01 0.917E-01 0.203E+01 -.385E-04 -.165E-05 0.170E-04
-.290E+02 0.257E+02 0.398E+02 0.301E+02 -.272E+02 -.425E+02 -.114E+01 0.147E+01 0.263E+01 0.282E-04 -.347E-05 -.677E-04
-.453E+02 0.911E+01 -.282E+02 0.474E+02 -.910E+01 0.305E+02 -.210E+01 -.399E-03 -.234E+01 0.399E-04 0.306E-04 0.329E-04
0.506E+02 -.169E+02 -.883E+01 -.538E+02 0.175E+02 0.854E+01 0.311E+01 -.665E+00 0.297E+00 -.113E-04 -.671E-05 0.431E-04
-.642E+01 -.236E+02 -.487E+02 0.766E+01 0.247E+02 0.514E+02 -.124E+01 -.118E+01 -.270E+01 0.123E-04 0.174E-04 0.382E-04
0.864E-03 -.131E+02 0.187E+02 0.239E+01 0.169E+02 -.211E+02 -.239E+01 -.377E+01 0.235E+01 0.317E-04 -.217E-04 0.236E-04
0.320E+01 -.320E+02 0.430E+02 -.401E+01 0.337E+02 -.457E+02 0.831E+00 -.167E+01 0.266E+01 0.147E-04 0.186E-04 -.322E-04
-.390E+02 -.331E+02 -.184E+02 0.413E+02 0.346E+02 0.202E+02 -.219E+01 -.148E+01 -.174E+01 -.220E-04 0.276E-05 0.528E-05
0.220E+02 0.781E+01 -.269E+01 -.244E+02 -.116E+02 0.502E+01 0.240E+01 0.380E+01 -.233E+01 0.500E-04 0.446E-05 0.247E-04
-----------------------------------------------------------------------------------------------
-.424E+01 -.822E+01 -.117E+02 -.746E-13 -.373E-13 0.222E-13 0.421E+01 0.820E+01 0.117E+02 0.753E-04 0.426E-03 0.375E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72378 2.15118 4.93885 -0.080863 -0.014644 0.058728
5.70331 4.51414 4.04277 -0.010629 -0.003599 0.011337
3.22368 3.49397 6.76049 0.012994 0.035786 -0.010318
3.75863 5.79390 5.42880 -0.109721 -0.057917 0.099065
3.33290 2.14935 5.81657 0.020877 -0.025809 -0.042474
6.06390 2.96402 4.45323 0.037155 -0.015805 -0.016755
3.00436 5.12516 6.72895 0.030118 0.007832 -0.066210
5.11686 5.97175 4.52521 0.037277 -0.046539 -0.004630
3.34043 0.96606 6.71350 0.014909 0.027768 0.011895
2.18973 2.11168 4.86114 0.001665 0.005635 0.014312
6.59090 2.28635 3.24249 -0.001010 0.004266 0.000522
7.05779 2.96865 5.56545 -0.005563 0.011592 -0.010055
1.55705 5.43328 6.59389 -0.018114 -0.000521 0.011906
3.58197 5.67403 7.98431 0.000499 -0.005585 0.005558
3.15944 9.14347 4.32698 0.004201 0.017105 -0.021625
4.74435 6.73200 3.31123 0.021195 0.033915 -0.054125
6.14795 6.66538 5.34245 0.052820 0.031946 0.006930
2.80384 8.58081 4.67427 -0.007808 -0.005427 0.005939
-----------------------------------------------------------------------------------
total drift: -0.021990 -0.016764 0.022471
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3636177517 eV
energy without entropy= -91.3779629968 energy(sigma->0) = -91.36839950
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.976 0.005 4.216
5 0.672 0.954 0.304 1.930
6 0.671 0.956 0.307 1.935
7 0.673 0.955 0.304 1.932
8 0.673 0.958 0.308 1.939
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.675
User time (sec): 158.435
System time (sec): 1.240
Elapsed time (sec): 159.972
Maximum memory used (kb): 881328.
Average memory used (kb): N/A
Minor page faults: 148624
Major page faults: 0
Voluntary context switches: 3807