./iterations/neb0_image04_iter88_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 00:34:53
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 0.467 0.232 0.488- 5 1.64 6 1.65
2 0.517 0.484 0.404- 6 1.64 8 1.66
3 0.323 0.359 0.680- 7 1.64 5 1.65
4 0.343 0.605 0.577- 18 0.97 7 1.65
5 0.330 0.230 0.577- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.584 0.339 0.439- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.279 0.515 0.701- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.527 0.650 0.402- 16 1.47 17 1.48 15 1.52 2 1.66
9 0.329 0.107 0.661- 5 1.49
10 0.214 0.234 0.485- 5 1.49
11 0.648 0.282 0.317- 6 1.49
12 0.682 0.351 0.551- 6 1.50
13 0.132 0.531 0.696- 7 1.49
14 0.340 0.561 0.828- 7 1.48
15 0.400 0.732 0.393- 8 1.52
16 0.592 0.682 0.273- 8 1.47
17 0.605 0.698 0.518- 8 1.48
18 0.299 0.683 0.542- 4 0.97
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)
0.467040390 0.232381840 0.487549430
0.516714200 0.484184260 0.403796260
0.323085050 0.358624230 0.679571050
0.343258100 0.604611080 0.577474960
0.330023980 0.229618580 0.577314930
0.583795010 0.338554590 0.439075830
0.279187020 0.514955430 0.700647100
0.526804830 0.649590440 0.401931350
0.329049320 0.106531220 0.660863620
0.213619320 0.234015770 0.484858380
0.648461910 0.282306910 0.316983980
0.682063190 0.350584260 0.551287590
0.131619690 0.531069200 0.695857920
0.339575340 0.560959520 0.827644920
0.399655210 0.731906540 0.392594070
0.591545060 0.681540480 0.273477360
0.605209020 0.697645870 0.518354290
0.299379450 0.683437750 0.541774980
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)
0.46704039 0.23238184 0.48754943
0.51671420 0.48418426 0.40379626
0.32308505 0.35862423 0.67957105
0.34325810 0.60461108 0.57747496
0.33002398 0.22961858 0.57731493
0.58379501 0.33855459 0.43907583
0.27918702 0.51495543 0.70064710
0.52680483 0.64959044 0.40193135
0.32904932 0.10653122 0.66086362
0.21361932 0.23401577 0.48485838
0.64846191 0.28230691 0.31698398
0.68206319 0.35058426 0.55128759
0.13161969 0.53106920 0.69585792
0.33957534 0.56095952 0.82764492
0.39965521 0.73190654 0.39259407
0.59154506 0.68154048 0.27347736
0.60520902 0.69764587 0.51835429
0.29937945 0.68343775 0.54177498
position of ions in cartesian coordinates (Angst):
4.67040390 2.32381840 4.87549430
5.16714200 4.84184260 4.03796260
3.23085050 3.58624230 6.79571050
3.43258100 6.04611080 5.77474960
3.30023980 2.29618580 5.77314930
5.83795010 3.38554590 4.39075830
2.79187020 5.14955430 7.00647100
5.26804830 6.49590440 4.01931350
3.29049320 1.06531220 6.60863620
2.13619320 2.34015770 4.84858380
6.48461910 2.82306910 3.16983980
6.82063190 3.50584260 5.51287590
1.31619690 5.31069200 6.95857920
3.39575340 5.60959520 8.27644920
3.99655210 7.31906540 3.92594070
5.91545060 6.81540480 2.73477360
6.05209020 6.97645870 5.18354290
2.99379450 6.83437750 5.41774980
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4059 (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) : 0.3705241E+03 (-0.1431373E+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 = 1052.89953464
-Hartree energ DENC = -2845.90094744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23831481
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00310298
eigenvalues EBANDS = -269.43448285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.52413418 eV
energy without entropy = 370.52723716 energy(sigma->0) = 370.52516851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3661359E+03 (-0.3533433E+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 = 1052.89953464
-Hartree energ DENC = -2845.90094744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23831481
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00414708
eigenvalues EBANDS = -635.57765710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.38820998 eV
energy without entropy = 4.38406291 energy(sigma->0) = 4.38682763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9989891E+02 (-0.9958428E+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 = 1052.89953464
-Hartree energ DENC = -2845.90094744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23831481
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02554605
eigenvalues EBANDS = -735.49796263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51069656 eV
energy without entropy = -95.53624262 energy(sigma->0) = -95.51921192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4299924E+01 (-0.4289770E+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 = 1052.89953464
-Hartree energ DENC = -2845.90094744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23831481
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03728124
eigenvalues EBANDS = -739.80962229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.81062104 eV
energy without entropy = -99.84790228 energy(sigma->0) = -99.82304812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8248261E-01 (-0.8244713E-01)
number of electron 49.9999976 magnetization
augmentation part 2.6687215 magnetization
Broyden mixing:
rms(total) = 0.22159E+01 rms(broyden)= 0.22149E+01
rms(prec ) = 0.27238E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -2845.90094744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23831481
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03662361
eigenvalues EBANDS = -739.89144726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.89310364 eV
energy without entropy = -99.92972725 energy(sigma->0) = -99.90531151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8489214E+01 (-0.2994866E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1152568 magnetization
Broyden mixing:
rms(total) = 0.11590E+01 rms(broyden)= 0.11586E+01
rms(prec ) = 0.12953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1795
1.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -2948.12717114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87019628
PAW double counting = 3098.13878668 -3036.53904559
entropy T*S EENTRO = 0.02258992
eigenvalues EBANDS = -634.30393183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40388984 eV
energy without entropy = -91.42647977 energy(sigma->0) = -91.41141982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8513842E+00 (-0.1748101E+00)
number of electron 49.9999986 magnetization
augmentation part 2.0278758 magnetization
Broyden mixing:
rms(total) = 0.47921E+00 rms(broyden)= 0.47914E+00
rms(prec ) = 0.58839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
1.1287 1.4116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -2975.07867251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.97523767
PAW double counting = 4716.79771726 -4655.32117094
entropy T*S EENTRO = 0.01948630
eigenvalues EBANDS = -608.47978923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55250561 eV
energy without entropy = -90.57199191 energy(sigma->0) = -90.55900104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3983951E+00 (-0.5607024E-01)
number of electron 49.9999985 magnetization
augmentation part 2.0496857 magnetization
Broyden mixing:
rms(total) = 0.16433E+00 rms(broyden)= 0.16431E+00
rms(prec ) = 0.22970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.1869 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -2990.74320604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22317296
PAW double counting = 5428.96626222 -5367.49596787
entropy T*S EENTRO = 0.01738069
eigenvalues EBANDS = -593.65643833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15411054 eV
energy without entropy = -90.17149122 energy(sigma->0) = -90.15990410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9476295E-01 (-0.1338385E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0530543 magnetization
Broyden mixing:
rms(total) = 0.43723E-01 rms(broyden)= 0.43701E-01
rms(prec ) = 0.91511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
2.4066 1.1059 1.1059 1.5235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -3007.07561454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23091166
PAW double counting = 5714.46261240 -5653.04517913
entropy T*S EENTRO = 0.01466191
eigenvalues EBANDS = -578.18142573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05934759 eV
energy without entropy = -90.07400950 energy(sigma->0) = -90.06423489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9382675E-02 (-0.5704736E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0414524 magnetization
Broyden mixing:
rms(total) = 0.34891E-01 rms(broyden)= 0.34876E-01
rms(prec ) = 0.59431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5861
2.3428 2.3428 0.9411 1.1520 1.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -3016.93030585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62990435
PAW double counting = 5748.20774968 -5686.80461473
entropy T*S EENTRO = 0.01303541
eigenvalues EBANDS = -568.70041961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04996492 eV
energy without entropy = -90.06300033 energy(sigma->0) = -90.05431005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4260612E-02 (-0.1399146E-02)
number of electron 49.9999985 magnetization
augmentation part 2.0478790 magnetization
Broyden mixing:
rms(total) = 0.14095E-01 rms(broyden)= 0.14089E-01
rms(prec ) = 0.33136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
2.6297 2.2032 0.9704 1.1968 1.1722 1.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -3017.69284820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52847108
PAW double counting = 5674.62494938 -5613.17480300
entropy T*S EENTRO = 0.01307335
eigenvalues EBANDS = -567.88775397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05422553 eV
energy without entropy = -90.06729888 energy(sigma->0) = -90.05858331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1892920E-02 (-0.4541418E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0488215 magnetization
Broyden mixing:
rms(total) = 0.13715E-01 rms(broyden)= 0.13712E-01
rms(prec ) = 0.24757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5665
2.7022 2.7022 0.9478 1.2007 1.2007 1.1060 1.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -3020.49256437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62345640
PAW double counting = 5685.93305870 -5624.47831280
entropy T*S EENTRO = 0.01289435
eigenvalues EBANDS = -565.18933657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05611845 eV
energy without entropy = -90.06901280 energy(sigma->0) = -90.06041657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3659707E-02 (-0.2509794E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0462525 magnetization
Broyden mixing:
rms(total) = 0.75490E-02 rms(broyden)= 0.75462E-02
rms(prec ) = 0.14729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7348
3.9259 2.3796 2.3796 0.9394 1.0981 1.0981 1.0290 1.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -3021.87913997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63445407
PAW double counting = 5679.98279030 -5618.52594358
entropy T*S EENTRO = 0.01261386
eigenvalues EBANDS = -563.81923868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05977815 eV
energy without entropy = -90.07239202 energy(sigma->0) = -90.06398278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3478969E-02 (-0.1213372E-03)
number of electron 49.9999985 magnetization
augmentation part 2.0454964 magnetization
Broyden mixing:
rms(total) = 0.64206E-02 rms(broyden)= 0.64189E-02
rms(prec ) = 0.96045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7406
4.5469 2.4357 2.4357 1.1818 1.1818 1.0730 0.9007 0.9550 0.9550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -3023.35130206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67272303
PAW double counting = 5691.74856390 -5630.29038701
entropy T*S EENTRO = 0.01254767
eigenvalues EBANDS = -562.39008849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06325712 eV
energy without entropy = -90.07580479 energy(sigma->0) = -90.06743968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2456063E-02 (-0.3997343E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0452820 magnetization
Broyden mixing:
rms(total) = 0.36155E-02 rms(broyden)= 0.36147E-02
rms(prec ) = 0.57701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8436
5.7161 2.7065 2.1834 1.6504 1.0710 1.0710 1.1307 1.1307 0.9310 0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -3023.63898563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67262406
PAW double counting = 5687.39851171 -5625.94212929
entropy T*S EENTRO = 0.01257956
eigenvalues EBANDS = -562.10299944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06571319 eV
energy without entropy = -90.07829275 energy(sigma->0) = -90.06990637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1519119E-02 (-0.4925836E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0465975 magnetization
Broyden mixing:
rms(total) = 0.30564E-02 rms(broyden)= 0.30538E-02
rms(prec ) = 0.43383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9310
6.2437 3.1087 2.4990 1.9502 1.0827 1.0827 1.1692 1.1692 1.0997 0.9180
0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -3023.49752152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65575051
PAW double counting = 5682.60452931 -5621.14554952
entropy T*S EENTRO = 0.01261681
eigenvalues EBANDS = -562.23174373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06723231 eV
energy without entropy = -90.07984911 energy(sigma->0) = -90.07143791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.9974642E-03 (-0.1696729E-04)
number of electron 49.9999985 magnetization
augmentation part 2.0466103 magnetization
Broyden mixing:
rms(total) = 0.15816E-02 rms(broyden)= 0.15811E-02
rms(prec ) = 0.20041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9433
6.7041 3.4293 2.5105 2.1807 1.0898 1.0898 1.3767 1.1385 1.1385 0.8938
0.8938 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -3023.55351096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65564973
PAW double counting = 5684.79928335 -5623.34120900
entropy T*S EENTRO = 0.01258703
eigenvalues EBANDS = -562.17571574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06822977 eV
energy without entropy = -90.08081679 energy(sigma->0) = -90.07242544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2929237E-03 (-0.4735694E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0464858 magnetization
Broyden mixing:
rms(total) = 0.82446E-03 rms(broyden)= 0.82399E-03
rms(prec ) = 0.10764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0426
7.3438 3.9677 2.5315 2.5315 1.8220 1.0879 1.0879 1.1493 1.1493 1.0320
1.0320 0.9096 0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -3023.52679340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65399977
PAW double counting = 5685.77718639 -5624.31918853
entropy T*S EENTRO = 0.01258715
eigenvalues EBANDS = -562.20099990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06852269 eV
energy without entropy = -90.08110984 energy(sigma->0) = -90.07271841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.1602474E-03 (-0.2459172E-05)
number of electron 49.9999985 magnetization
augmentation part 2.0462246 magnetization
Broyden mixing:
rms(total) = 0.45899E-03 rms(broyden)= 0.45868E-03
rms(prec ) = 0.58768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9917
7.4947 4.2159 2.6358 2.3469 1.8344 1.0929 1.0929 1.1387 1.1387 1.1401
1.0160 1.0160 0.8937 0.8269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -3023.53512414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65515545
PAW double counting = 5687.46705431 -5626.00940942
entropy T*S EENTRO = 0.01258800
eigenvalues EBANDS = -562.19363298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06868294 eV
energy without entropy = -90.08127094 energy(sigma->0) = -90.07287894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2552364E-04 (-0.2252008E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0462002 magnetization
Broyden mixing:
rms(total) = 0.37337E-03 rms(broyden)= 0.37334E-03
rms(prec ) = 0.47603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0707
7.7169 4.6658 2.5576 2.4574 2.4574 1.8262 1.0955 1.0955 1.1599 1.1599
1.0950 1.0950 0.9052 0.9052 0.8687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -3023.53534391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65513892
PAW double counting = 5687.19695549 -5625.73924702
entropy T*S EENTRO = 0.01258901
eigenvalues EBANDS = -562.19348680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06870846 eV
energy without entropy = -90.08129748 energy(sigma->0) = -90.07290480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.4011677E-04 (-0.6922429E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0462861 magnetization
Broyden mixing:
rms(total) = 0.11373E-03 rms(broyden)= 0.11352E-03
rms(prec ) = 0.15115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0308
7.8628 4.8033 2.9573 2.4964 2.4019 1.7607 1.0901 1.0901 1.0877 1.0877
1.0398 1.0398 0.9061 0.9061 0.9818 0.9818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -3023.52313604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65447548
PAW double counting = 5686.26033124 -5624.80234985
entropy T*S EENTRO = 0.01259301
eigenvalues EBANDS = -562.20534826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06874858 eV
energy without entropy = -90.08134159 energy(sigma->0) = -90.07294625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3176383E-05 (-0.1283189E-06)
number of electron 49.9999985 magnetization
augmentation part 2.0462861 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.89953464
-Hartree energ DENC = -3023.52218050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65449071
PAW double counting = 5686.34386506 -5624.88586892
entropy T*S EENTRO = 0.01259299
eigenvalues EBANDS = -562.20633694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06875176 eV
energy without entropy = -90.08134475 energy(sigma->0) = -90.07294942
--------------------------------------------------------------------------------------------------------
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 -79.5983 2 -79.4206 3 -79.7642 4 -79.9083 5 -93.1148
6 -93.0189 7 -93.1395 8 -92.5822 9 -39.6940 10 -39.6152
11 -39.5333 12 -39.4895 13 -39.8072 14 -39.7024 15 -39.5079
16 -39.2557 17 -39.5209 18 -44.2048
E-fermi : -5.5995 XC(G=0): -2.6161 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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
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-0.021 0.026 0.018 -10.237 0.063 -0.023 12.644 -0.084
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total augmentation occupancy for first ion, spin component: 1
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-0.017 -0.008 0.058 -0.085 0.392 0.017 -0.024 0.071
------------------------ 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 -67.38079 1224.59235 -104.31418 -48.01381 -123.28753 -687.51838
Hartree 705.38125 1609.60081 708.54885 -25.31071 -64.55618 -493.64772
E(xc) -204.43826 -203.53118 -204.55873 -0.08288 -0.24717 -0.48138
Local -1224.79470 -3377.79931 -1199.18938 65.64699 177.56471 1170.31091
n-local 14.97165 16.26211 16.69970 -1.09662 -0.17205 1.02057
augment 7.86359 5.97299 8.04490 0.64992 0.59639 0.23945
Kinetic 759.00920 713.25018 765.96253 9.21242 9.98325 8.59698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8550099 -4.1189868 -1.2732608 1.0053134 -0.1185709 -1.4795703
in kB -2.9720549 -6.5993473 -2.0399896 1.6106903 -0.1899716 -2.3705339
external PRESSURE = -3.8704639 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
-----------------------------------------------------------------------------------------------
-.520E+02 0.197E+03 0.663E+02 0.567E+02 -.216E+03 -.747E+02 -.464E+01 0.195E+02 0.839E+01 0.166E-03 -.223E-04 0.342E-05
-.453E+02 -.343E+02 0.140E+03 0.307E+02 0.311E+02 -.147E+03 0.147E+02 0.306E+01 0.652E+01 0.771E-03 0.262E-03 0.149E-03
0.552E+02 0.740E+02 -.177E+03 -.476E+02 -.804E+02 0.192E+03 -.760E+01 0.642E+01 -.159E+02 -.204E-03 -.195E-03 -.181E-04
0.361E+02 -.137E+03 -.125E+02 -.711E+01 0.122E+03 0.365E+01 -.290E+02 0.147E+02 0.903E+01 0.276E-03 0.982E-04 0.194E-03
0.112E+03 0.146E+03 -.108E+02 -.114E+03 -.148E+03 0.998E+01 0.245E+01 0.223E+01 0.844E+00 -.438E-03 -.600E-04 0.282E-03
-.171E+03 0.594E+02 0.464E+02 0.175E+03 -.599E+02 -.463E+02 -.386E+01 0.621E+00 -.441E-01 0.693E-03 -.378E-03 -.224E-04
0.108E+03 -.666E+02 -.145E+03 -.110E+03 0.689E+02 0.147E+03 0.193E+01 -.232E+01 -.198E+01 -.908E-05 0.105E-04 0.287E-04
-.554E+02 -.147E+03 0.598E+02 0.590E+02 0.152E+03 -.619E+02 -.377E+01 -.473E+01 0.200E+01 0.133E-03 0.816E-03 -.334E-05
0.948E+01 0.429E+02 -.266E+02 -.945E+01 -.455E+02 0.284E+02 0.212E-01 0.263E+01 -.180E+01 -.448E-04 -.163E-04 -.321E-04
0.458E+02 0.158E+02 0.273E+02 -.483E+02 -.157E+02 -.293E+02 0.246E+01 -.933E-01 0.199E+01 -.656E-05 -.279E-04 0.444E-04
-.321E+02 0.214E+02 0.396E+02 0.334E+02 -.226E+02 -.421E+02 -.137E+01 0.118E+01 0.259E+01 0.483E-04 -.383E-04 0.298E-04
-.467E+02 0.428E+01 -.275E+02 0.487E+02 -.396E+01 0.297E+02 -.203E+01 -.220E+00 -.234E+01 0.362E-04 -.237E-04 -.518E-04
0.512E+02 -.106E+02 -.126E+02 -.545E+02 0.109E+02 0.126E+02 0.315E+01 -.343E+00 0.117E+00 0.979E-05 -.100E-04 0.312E-04
-.717E+01 -.195E+02 -.490E+02 0.848E+01 0.204E+02 0.520E+02 -.135E+01 -.102E+01 -.276E+01 -.298E-04 0.187E-04 -.811E-05
0.208E+02 -.372E+02 0.236E+02 -.229E+02 0.385E+02 -.240E+02 0.232E+01 -.164E+01 0.283E+00 0.116E-03 0.235E-04 0.120E-04
-.222E+02 -.216E+02 0.389E+02 0.240E+02 0.224E+02 -.420E+02 -.134E+01 -.685E+00 0.279E+01 -.120E-04 0.547E-04 0.630E-04
-.344E+02 -.288E+02 -.224E+02 0.362E+02 0.299E+02 0.249E+02 -.164E+01 -.102E+01 -.249E+01 -.720E-04 0.267E-04 -.914E-04
0.541E+02 -.890E+02 0.304E+02 -.578E+02 0.958E+02 -.336E+02 0.356E+01 -.680E+01 0.324E+01 0.801E-04 -.428E-04 0.559E-04
-----------------------------------------------------------------------------------------------
0.260E+02 -.315E+02 -.105E+02 -.782E-13 0.995E-13 0.568E-13 -.261E+02 0.315E+02 0.105E+02 0.151E-02 0.497E-03 0.667E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67040 2.32382 4.87549 0.113333 0.076298 -0.060416
5.16714 4.84184 4.03796 0.085584 -0.090432 -0.092709
3.23085 3.58624 6.79571 -0.013402 0.035840 0.022642
3.43258 6.04611 5.77475 -0.071615 0.070771 0.200228
3.30024 2.29619 5.77315 -0.109337 0.020722 -0.004441
5.83795 3.38555 4.39076 -0.040848 0.106276 0.003393
2.79187 5.14955 7.00647 -0.011279 -0.007534 0.057173
5.26805 6.49590 4.01931 -0.248431 -0.010644 -0.051969
3.29049 1.06531 6.60864 0.046257 0.019756 -0.030988
2.13619 2.34016 4.84858 -0.071829 -0.017858 -0.009755
6.48462 2.82307 3.16984 -0.082097 0.006864 0.067508
6.82063 3.50584 5.51288 -0.029078 0.102505 -0.089954
1.31620 5.31069 6.95858 -0.138750 -0.055175 0.109900
3.39575 5.60960 8.27645 -0.045212 -0.058679 0.179648
3.99655 7.31907 3.92594 0.248460 -0.289675 -0.173280
5.91545 6.81540 2.73477 0.395434 0.108039 -0.259300
6.05209 6.97646 5.18354 0.109407 0.075579 0.019921
2.99379 6.83438 5.41775 -0.136596 -0.092653 0.112400
-----------------------------------------------------------------------------------
total drift: -0.005875 0.008216 -0.010383
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0687517573 eV
energy without entropy= -90.0813447483 energy(sigma->0) = -90.07294942
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.974 0.005 4.211
3 1.235 2.976 0.005 4.215
4 1.244 2.963 0.010 4.217
5 0.672 0.958 0.307 1.937
6 0.669 0.950 0.303 1.922
7 0.675 0.967 0.304 1.946
8 0.681 0.961 0.207 1.850
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
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 0.151 0.001 0.000 0.152
16 0.154 0.001 0.000 0.155
17 0.152 0.001 0.000 0.152
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.083
User time (sec): 158.291
System time (sec): 0.792
Elapsed time (sec): 159.275
Maximum memory used (kb): 889736.
Average memory used (kb): N/A
Minor page faults: 177276
Major page faults: 0
Voluntary context switches: 2520