iterations/neb0_image07_iter276_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 09:23:10
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 0.482 0.205 0.503- 6 1.64 5 1.65
2 0.575 0.451 0.432- 8 1.63 6 1.64
3 0.315 0.356 0.659- 7 1.64 5 1.65
4 0.350 0.580 0.508- 7 1.64 8 1.65
5 0.339 0.210 0.586- 9 1.49 10 1.49 3 1.65 1 1.65
6 0.612 0.293 0.455- 12 1.48 11 1.48 1 1.64 2 1.64
7 0.290 0.518 0.647- 13 1.49 14 1.49 3 1.64 4 1.64
8 0.497 0.594 0.432- 16 1.49 17 1.49 2 1.63 4 1.65
9 0.341 0.110 0.695- 5 1.49
10 0.231 0.185 0.487- 5 1.49
11 0.662 0.241 0.326- 6 1.48
12 0.713 0.282 0.562- 6 1.48
13 0.143 0.541 0.650- 7 1.49
14 0.359 0.585 0.760- 7 1.49
15 0.339 0.917 0.490- 18 0.75
16 0.470 0.637 0.292- 8 1.49
17 0.584 0.693 0.502- 8 1.49
18 0.308 0.876 0.544- 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)
0.481552200 0.205165200 0.502679550
0.574686940 0.450757400 0.431972910
0.315489110 0.355989360 0.658828270
0.350433140 0.580068250 0.507700230
0.339131400 0.210051430 0.586138060
0.611700120 0.292514740 0.454990060
0.289532510 0.517733950 0.647199900
0.496560200 0.594266310 0.431862700
0.341254210 0.109558630 0.695463220
0.230940640 0.184894580 0.487359240
0.662023420 0.240646480 0.326083770
0.713164610 0.282228490 0.561885440
0.142625660 0.541149210 0.650218490
0.359011920 0.585072960 0.760350390
0.338818320 0.917265940 0.490379140
0.470392200 0.636874850 0.291972330
0.584400110 0.692622880 0.501770590
0.308369090 0.875657230 0.544203410
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)
0.48155220 0.20516520 0.50267955
0.57468694 0.45075740 0.43197291
0.31548911 0.35598936 0.65882827
0.35043314 0.58006825 0.50770023
0.33913140 0.21005143 0.58613806
0.61170012 0.29251474 0.45499006
0.28953251 0.51773395 0.64719990
0.49656020 0.59426631 0.43186270
0.34125421 0.10955863 0.69546322
0.23094064 0.18489458 0.48735924
0.66202342 0.24064648 0.32608377
0.71316461 0.28222849 0.56188544
0.14262566 0.54114921 0.65021849
0.35901192 0.58507296 0.76035039
0.33881832 0.91726594 0.49037914
0.47039220 0.63687485 0.29197233
0.58440011 0.69262288 0.50177059
0.30836909 0.87565723 0.54420341
position of ions in cartesian coordinates (Angst):
4.81552200 2.05165200 5.02679550
5.74686940 4.50757400 4.31972910
3.15489110 3.55989360 6.58828270
3.50433140 5.80068250 5.07700230
3.39131400 2.10051430 5.86138060
6.11700120 2.92514740 4.54990060
2.89532510 5.17733950 6.47199900
4.96560200 5.94266310 4.31862700
3.41254210 1.09558630 6.95463220
2.30940640 1.84894580 4.87359240
6.62023420 2.40646480 3.26083770
7.13164610 2.82228490 5.61885440
1.42625660 5.41149210 6.50218490
3.59011920 5.85072960 7.60350390
3.38818320 9.17265940 4.90379140
4.70392200 6.36874850 2.91972330
5.84400110 6.92622880 5.01770590
3.08369090 8.75657230 5.44203410
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4057 (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) : 0.3750888E+03 (-0.1428689E+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 = 1084.11481362
-Hartree energ DENC = -2875.14179367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11374200
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01077792
eigenvalues EBANDS = -266.73353687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.08882099 eV
energy without entropy = 375.07804307 energy(sigma->0) = 375.08522835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3704207E+03 (-0.3592185E+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 = 1084.11481362
-Hartree energ DENC = -2875.14179367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11374200
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00239983
eigenvalues EBANDS = -637.14583556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.66814422 eV
energy without entropy = 4.66574438 energy(sigma->0) = 4.66734427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1011228E+03 (-0.1008138E+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 = 1084.11481362
-Hartree energ DENC = -2875.14179367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11374200
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01395024
eigenvalues EBANDS = -738.28019251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.45466232 eV
energy without entropy = -96.46861257 energy(sigma->0) = -96.45931241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4753109E+01 (-0.4741318E+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 = 1084.11481362
-Hartree energ DENC = -2875.14179367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11374200
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01683907
eigenvalues EBANDS = -743.03619042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20777141 eV
energy without entropy = -101.22461048 energy(sigma->0) = -101.21338444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9345602E-01 (-0.9341135E-01)
number of electron 50.0000031 magnetization
augmentation part 2.7028744 magnetization
Broyden mixing:
rms(total) = 0.22719E+01 rms(broyden)= 0.22710E+01
rms(prec ) = 0.27749E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -2875.14179367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11374200
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01658578
eigenvalues EBANDS = -743.12939316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30122744 eV
energy without entropy = -101.31781321 energy(sigma->0) = -101.30675603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8669318E+01 (-0.3099405E+01)
number of electron 50.0000028 magnetization
augmentation part 2.1350393 magnetization
Broyden mixing:
rms(total) = 0.11880E+01 rms(broyden)= 0.11877E+01
rms(prec ) = 0.13209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
1.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -2977.00407697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94833759
PAW double counting = 3157.77398420 -3096.16945765
entropy T*S EENTRO = 0.01808858
eigenvalues EBANDS = -637.94875050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63190993 eV
energy without entropy = -92.64999852 energy(sigma->0) = -92.63793946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8726481E+00 (-0.1711990E+00)
number of electron 50.0000028 magnetization
augmentation part 2.0492962 magnetization
Broyden mixing:
rms(total) = 0.47978E+00 rms(broyden)= 0.47972E+00
rms(prec ) = 0.58368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
1.1131 1.4491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3003.47710384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13559747
PAW double counting = 4872.29163094 -4810.81753953
entropy T*S EENTRO = 0.01555639
eigenvalues EBANDS = -612.65736804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75926179 eV
energy without entropy = -91.77481818 energy(sigma->0) = -91.76444726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3788128E+00 (-0.5516264E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0684085 magnetization
Broyden mixing:
rms(total) = 0.16061E+00 rms(broyden)= 0.16060E+00
rms(prec ) = 0.21988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1903 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3019.19404801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44799136
PAW double counting = 5649.35489394 -5587.89532105
entropy T*S EENTRO = 0.01385651
eigenvalues EBANDS = -597.85778658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38044901 eV
energy without entropy = -91.39430552 energy(sigma->0) = -91.38506784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8214037E-01 (-0.1270704E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0698489 magnetization
Broyden mixing:
rms(total) = 0.42200E-01 rms(broyden)= 0.42180E-01
rms(prec ) = 0.85599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
2.4584 1.0951 1.0951 1.6982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3034.90305132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44430256
PAW double counting = 5943.40635653 -5882.00260995
entropy T*S EENTRO = 0.01370943
eigenvalues EBANDS = -583.00698070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29830864 eV
energy without entropy = -91.31201807 energy(sigma->0) = -91.30287845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9207959E-02 (-0.4393441E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0598097 magnetization
Broyden mixing:
rms(total) = 0.29761E-01 rms(broyden)= 0.29750E-01
rms(prec ) = 0.52812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6558
2.4975 2.4975 0.9576 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3044.96495126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83782112
PAW double counting = 5959.60995501 -5898.21890361
entropy T*S EENTRO = 0.01404074
eigenvalues EBANDS = -573.31702750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28910068 eV
energy without entropy = -91.30314142 energy(sigma->0) = -91.29378092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4934687E-02 (-0.1304290E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0673018 magnetization
Broyden mixing:
rms(total) = 0.15175E-01 rms(broyden)= 0.15167E-01
rms(prec ) = 0.30339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6918
2.8694 2.0213 2.0213 0.9458 1.1465 1.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3046.16357256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73541159
PAW double counting = 5874.82960453 -5813.39031224
entropy T*S EENTRO = 0.01403610
eigenvalues EBANDS = -572.06916760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29403537 eV
energy without entropy = -91.30807147 energy(sigma->0) = -91.29871407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.3140890E-02 (-0.3038284E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0671072 magnetization
Broyden mixing:
rms(total) = 0.10543E-01 rms(broyden)= 0.10542E-01
rms(prec ) = 0.18508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8352
3.8404 2.5382 2.1443 1.1645 1.1645 0.9376 1.0568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3049.40144041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84731089
PAW double counting = 5898.66879998 -5837.22827547
entropy T*S EENTRO = 0.01400014
eigenvalues EBANDS = -568.94753619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29717626 eV
energy without entropy = -91.31117639 energy(sigma->0) = -91.30184297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3932423E-02 (-0.2161403E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0638220 magnetization
Broyden mixing:
rms(total) = 0.52277E-02 rms(broyden)= 0.52229E-02
rms(prec ) = 0.90948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8676
4.3315 2.4808 2.2026 1.5942 0.9520 1.0562 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3051.16509994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86920729
PAW double counting = 5900.29932567 -5838.86187456
entropy T*S EENTRO = 0.01407220
eigenvalues EBANDS = -567.20670416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30110868 eV
energy without entropy = -91.31518088 energy(sigma->0) = -91.30579941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3585564E-02 (-0.9610317E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0657097 magnetization
Broyden mixing:
rms(total) = 0.33296E-02 rms(broyden)= 0.33268E-02
rms(prec ) = 0.53826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9662
5.7168 2.6788 2.3944 1.7812 1.1229 1.1229 0.9069 0.9862 0.9862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3051.34585459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85244396
PAW double counting = 5899.32077247 -5837.88026152
entropy T*S EENTRO = 0.01413943
eigenvalues EBANDS = -567.01589881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30469424 eV
energy without entropy = -91.31883367 energy(sigma->0) = -91.30940739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1068549E-02 (-0.1841678E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0649572 magnetization
Broyden mixing:
rms(total) = 0.22465E-02 rms(broyden)= 0.22457E-02
rms(prec ) = 0.36084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9171
5.9832 2.7368 2.0730 2.0730 1.1452 1.1452 0.9467 0.9467 1.0605 1.0605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3051.60414625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86147567
PAW double counting = 5903.20180369 -5841.76425408
entropy T*S EENTRO = 0.01412831
eigenvalues EBANDS = -566.76473495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30576279 eV
energy without entropy = -91.31989110 energy(sigma->0) = -91.31047223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9529000E-03 (-0.2010570E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0650626 magnetization
Broyden mixing:
rms(total) = 0.14807E-02 rms(broyden)= 0.14789E-02
rms(prec ) = 0.23676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0049
6.8437 3.1991 2.5086 2.0391 1.1595 1.1595 1.1834 0.9494 0.9494 1.0309
1.0309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3051.50184589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85282266
PAW double counting = 5899.19424325 -5837.75482071
entropy T*S EENTRO = 0.01407737
eigenvalues EBANDS = -566.86115720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30671569 eV
energy without entropy = -91.32079306 energy(sigma->0) = -91.31140815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.5495775E-03 (-0.5225619E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0649206 magnetization
Broyden mixing:
rms(total) = 0.13571E-02 rms(broyden)= 0.13570E-02
rms(prec ) = 0.17979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9744
7.1041 3.4279 2.5663 2.0166 1.6943 1.1492 1.1492 0.9474 0.9474 0.9478
0.9478 0.7954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3051.54853615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85499959
PAW double counting = 5900.95440629 -5839.51570301
entropy T*S EENTRO = 0.01408916
eigenvalues EBANDS = -566.81648597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30726527 eV
energy without entropy = -91.32135443 energy(sigma->0) = -91.31196166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1557958E-03 (-0.1634745E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0649285 magnetization
Broyden mixing:
rms(total) = 0.69737E-03 rms(broyden)= 0.69719E-03
rms(prec ) = 0.96777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0731
7.4352 4.1623 2.5557 2.5557 1.8473 1.0556 1.0556 1.1529 1.1529 1.0740
1.0151 0.9443 0.9443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3051.52569396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85397687
PAW double counting = 5899.86807355 -5838.42912642
entropy T*S EENTRO = 0.01409917
eigenvalues EBANDS = -566.83871509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30742107 eV
energy without entropy = -91.32152024 energy(sigma->0) = -91.31212079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 534
total energy-change (2. order) :-0.1723130E-03 (-0.3462660E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0649231 magnetization
Broyden mixing:
rms(total) = 0.46361E-03 rms(broyden)= 0.46281E-03
rms(prec ) = 0.60810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0206
7.5387 4.4193 2.5472 2.5472 1.8840 1.0624 1.0624 1.1580 1.1580 1.1879
0.9997 0.9997 0.9383 0.7856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3051.49072365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85245264
PAW double counting = 5898.83518450 -5837.39610315
entropy T*S EENTRO = 0.01411077
eigenvalues EBANDS = -566.87247931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30759338 eV
energy without entropy = -91.32170415 energy(sigma->0) = -91.31229697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1612234E-04 (-0.2336818E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0648943 magnetization
Broyden mixing:
rms(total) = 0.29253E-03 rms(broyden)= 0.29250E-03
rms(prec ) = 0.38953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0310
7.7364 4.5045 2.6673 2.5546 1.9451 1.1395 1.1395 1.2018 1.2018 1.1764
1.1764 1.2325 0.9601 0.9601 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3051.50359467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85319897
PAW double counting = 5899.22992008 -5837.79103262
entropy T*S EENTRO = 0.01410479
eigenvalues EBANDS = -566.86017086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30760950 eV
energy without entropy = -91.32171429 energy(sigma->0) = -91.31231110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2409197E-04 (-0.5920921E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0648361 magnetization
Broyden mixing:
rms(total) = 0.21156E-03 rms(broyden)= 0.21111E-03
rms(prec ) = 0.27256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0423
7.9068 4.8959 2.9719 2.5867 1.9657 1.9657 1.1518 1.1518 1.1417 1.1417
1.0569 1.0569 0.9533 0.9533 0.8884 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3051.51205654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85367838
PAW double counting = 5899.36532267 -5837.92657495
entropy T*S EENTRO = 0.01409700
eigenvalues EBANDS = -566.85206497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30763359 eV
energy without entropy = -91.32173059 energy(sigma->0) = -91.31233259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3799256E-05 (-0.1015074E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0648361 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.11481362
-Hartree energ DENC = -3051.50591415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85332894
PAW double counting = 5899.28078691 -5837.84197661
entropy T*S EENTRO = 0.01410024
eigenvalues EBANDS = -566.85792754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30763739 eV
energy without entropy = -91.32173763 energy(sigma->0) = -91.31233747
--------------------------------------------------------------------------------------------------------
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 -79.7154 2 -79.7325 3 -79.7295 4 -79.7141 5 -93.1702
6 -93.1233 7 -93.1410 8 -93.1548 9 -39.6807 10 -39.6654
11 -39.7007 12 -39.6370 13 -39.6928 14 -39.6418 15 -40.5324
16 -39.6762 17 -39.6227 18 -40.5309
E-fermi : -5.6683 XC(G=0): -2.5835 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3132 2.00000
2 -23.8044 2.00000
3 -23.7756 2.00000
4 -23.2536 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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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-16.767 20.575 0.056 0.020 -0.005 -0.071 -0.026 0.006
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-0.016 0.020 0.013 -10.255 0.063 -0.017 12.669 -0.084
0.004 -0.005 -0.036 0.063 -10.351 0.048 -0.084 12.797
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0.020 -0.026 -0.017 12.669 -0.084 0.022 -15.570 0.114
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total augmentation occupancy for first ion, spin component: 1
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0.155 0.143 2.263 -0.027 0.075 0.281 -0.018 0.050
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-0.005 -0.003 0.050 -0.085 0.413 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 242.33111 1304.57755 -462.79590 -126.07595 -146.59883 -680.48389
Hartree 916.43543 1737.71772 397.34923 -85.12734 -89.38393 -440.73282
E(xc) -204.57690 -203.95462 -204.94770 -0.08902 -0.17724 -0.61306
Local -1736.03723 -3599.08659 -526.14724 208.40619 228.20717 1097.62750
n-local 14.85968 13.35890 15.49681 0.47417 -0.03290 0.63602
augment 7.57656 6.99572 8.06107 0.07451 0.23729 0.75637
Kinetic 748.87641 730.06285 762.67615 2.22146 7.89728 23.08834
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0018738 -2.7954055 -2.7745133 -0.1159749 0.1488429 0.2784609
in kB -4.8095342 -4.4787354 -4.4452624 -0.1858124 0.2384727 0.4461437
external PRESSURE = -4.5778440 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
-----------------------------------------------------------------------------------------------
-.459E+02 0.187E+03 0.470E+02 0.475E+02 -.205E+03 -.535E+02 -.191E+01 0.180E+02 0.668E+01 -.395E-04 -.243E-03 -.143E-03
-.157E+03 -.493E+02 0.978E+02 0.166E+03 0.518E+02 -.102E+03 -.864E+01 -.263E+01 0.468E+01 0.808E-05 0.166E-03 -.134E-03
0.946E+02 0.441E+02 -.176E+03 -.943E+02 -.478E+02 0.193E+03 -.166E+00 0.364E+01 -.169E+02 -.126E-03 0.701E-04 -.135E-03
0.121E+03 -.147E+03 0.649E+02 -.137E+03 0.156E+03 -.775E+02 0.162E+02 -.934E+01 0.125E+02 0.198E-03 0.191E-03 -.214E-04
0.104E+03 0.139E+03 -.314E+02 -.106E+03 -.142E+03 0.316E+02 0.287E+01 0.274E+01 -.222E+00 0.169E-03 -.396E-03 -.224E-03
-.166E+03 0.758E+02 0.454E+02 0.170E+03 -.774E+02 -.454E+02 -.355E+01 0.184E+01 0.520E-01 -.282E-03 0.372E-03 -.578E-04
0.107E+03 -.926E+02 -.126E+03 -.108E+03 0.948E+02 0.129E+03 0.115E+01 -.217E+01 -.221E+01 0.215E-04 0.479E-03 -.221E-04
-.646E+02 -.149E+03 0.873E+02 0.661E+02 0.152E+03 -.887E+02 -.152E+01 -.284E+01 0.135E+01 0.928E-04 -.351E-03 0.283E-04
0.786E+01 0.364E+02 -.378E+02 -.778E+01 -.386E+02 0.402E+02 -.367E-01 0.217E+01 -.238E+01 -.158E-04 -.656E-04 -.471E-05
0.429E+02 0.203E+02 0.271E+02 -.453E+02 -.209E+02 -.292E+02 0.230E+01 0.544E+00 0.212E+01 0.194E-04 -.247E-04 0.113E-04
-.286E+02 0.220E+02 0.427E+02 0.297E+02 -.232E+02 -.457E+02 -.112E+01 0.111E+01 0.284E+01 -.587E-05 -.165E-05 -.279E-04
-.453E+02 0.108E+02 -.278E+02 0.477E+02 -.110E+02 0.302E+02 -.221E+01 0.238E+00 -.234E+01 -.983E-05 0.208E-04 0.719E-05
0.503E+02 -.150E+02 -.123E+02 -.534E+02 0.155E+02 0.123E+02 0.315E+01 -.487E+00 -.791E-01 0.134E-04 0.167E-04 0.477E-04
-.897E+01 -.270E+02 -.475E+02 0.104E+02 0.284E+02 0.500E+02 -.148E+01 -.145E+01 -.240E+01 -.112E-04 0.580E-04 0.301E-04
-.339E+00 -.785E+01 0.196E+02 0.251E+01 0.108E+02 -.235E+02 -.209E+01 -.283E+01 0.372E+01 0.306E-04 -.132E-04 0.286E-04
0.167E+01 -.238E+02 0.494E+02 -.227E+01 0.247E+02 -.524E+02 0.559E+00 -.924E+00 0.302E+01 0.193E-04 0.149E-04 -.783E-06
-.338E+02 -.382E+02 -.121E+02 0.356E+02 0.402E+02 0.136E+02 -.187E+01 -.207E+01 -.146E+01 -.598E-04 -.654E-05 -.294E-04
0.179E+02 0.613E+01 -.156E+02 -.201E+02 -.912E+01 0.194E+02 0.210E+01 0.288E+01 -.370E+01 0.470E-04 0.650E-05 0.128E-04
-----------------------------------------------------------------------------------------------
-.374E+01 -.840E+01 -.538E+01 0.107E-13 0.162E-12 -.355E-14 0.373E+01 0.841E+01 0.536E+01 0.688E-04 0.294E-03 -.634E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81552 2.05165 5.02680 -0.309449 0.016850 0.109919
5.74687 4.50757 4.31973 0.038811 -0.170271 0.006260
3.15489 3.55989 6.58828 0.119410 -0.047365 -0.096346
3.50433 5.80068 5.07700 0.124215 -0.027605 -0.141093
3.39131 2.10051 5.86138 0.068826 0.099532 0.007373
6.11700 2.92515 4.54990 0.010571 0.245098 -0.008027
2.89533 5.17734 6.47200 -0.074004 0.034771 0.134233
4.96560 5.94266 4.31863 -0.014960 0.075756 0.005665
3.41254 1.09559 6.95463 0.052624 -0.008481 -0.051113
2.30941 1.84895 4.87359 -0.062468 -0.019945 0.015821
6.62023 2.40646 3.26084 -0.009434 -0.145453 -0.107717
7.13165 2.82228 5.61885 0.188515 0.040110 0.114211
1.42626 5.41149 6.50218 0.042233 0.053054 -0.068373
3.59012 5.85073 7.60350 -0.027138 -0.074581 0.079224
3.38818 9.17266 4.90379 0.078462 0.091091 -0.162420
4.70392 6.36875 2.91972 -0.041924 -0.030129 0.000149
5.84400 6.92623 5.01771 -0.110945 -0.023726 0.043539
3.08369 8.75657 5.44203 -0.073347 -0.108707 0.118697
-----------------------------------------------------------------------------------
total drift: -0.012577 0.009265 -0.020591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3076373921 eV
energy without entropy= -91.3217376301 energy(sigma->0) = -91.31233747
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.214
2 1.231 2.987 0.004 4.222
3 1.235 2.975 0.005 4.214
4 1.239 2.965 0.005 4.209
5 0.672 0.949 0.301 1.923
6 0.672 0.960 0.312 1.944
7 0.673 0.958 0.306 1.937
8 0.671 0.954 0.306 1.932
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.154 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.25 26.14
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): 158.088
User time (sec): 157.311
System time (sec): 0.776
Elapsed time (sec): 158.197
Maximum memory used (kb): 894136.
Average memory used (kb): N/A
Minor page faults: 155809
Major page faults: 0
Voluntary context switches: 2315