iterations/neb0_image01_iter284_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 09:45:41
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 0.461 0.260 0.481- 6 1.63 5 1.64
2 0.551 0.480 0.352- 6 1.64 8 1.65
3 0.323 0.367 0.688- 7 1.65 5 1.65
4 0.276 0.627 0.615- 18 0.97 7 1.65
5 0.327 0.247 0.574- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.593 0.340 0.427- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.254 0.510 0.730- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.335 0.116 0.645- 5 1.49
10 0.207 0.256 0.486- 5 1.49
11 0.660 0.253 0.327- 6 1.49
12 0.682 0.372 0.542- 6 1.49
13 0.107 0.493 0.742- 7 1.49
14 0.319 0.551 0.858- 7 1.49
15 0.410 0.686 0.302- 8 1.49
16 0.653 0.704 0.282- 8 1.49
17 0.550 0.690 0.501- 8 1.50
18 0.359 0.678 0.618- 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)
0.461056740 0.260166710 0.480686050
0.551111510 0.479519030 0.351549320
0.322741890 0.366597390 0.687932490
0.276346640 0.626972270 0.615439240
0.327021150 0.246996080 0.574484970
0.593252920 0.339890650 0.427112330
0.254205070 0.510143560 0.730438150
0.541094380 0.643567590 0.358833200
0.334519080 0.116121060 0.644863700
0.207031300 0.255712390 0.486489280
0.660191420 0.252556950 0.327275760
0.682420260 0.372188870 0.542320990
0.106901800 0.492860940 0.742318890
0.318723660 0.550962370 0.858232260
0.410424800 0.685875960 0.301815000
0.653448710 0.704461580 0.281658260
0.550431460 0.690042610 0.501402550
0.359163140 0.677881570 0.618205440
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)
0.46105674 0.26016671 0.48068605
0.55111151 0.47951903 0.35154932
0.32274189 0.36659739 0.68793249
0.27634664 0.62697227 0.61543924
0.32702115 0.24699608 0.57448497
0.59325292 0.33989065 0.42711233
0.25420507 0.51014356 0.73043815
0.54109438 0.64356759 0.35883320
0.33451908 0.11612106 0.64486370
0.20703130 0.25571239 0.48648928
0.66019142 0.25255695 0.32727576
0.68242026 0.37218887 0.54232099
0.10690180 0.49286094 0.74231889
0.31872366 0.55096237 0.85823226
0.41042480 0.68587596 0.30181500
0.65344871 0.70446158 0.28165826
0.55043146 0.69004261 0.50140255
0.35916314 0.67788157 0.61820544
position of ions in cartesian coordinates (Angst):
4.61056740 2.60166710 4.80686050
5.51111510 4.79519030 3.51549320
3.22741890 3.66597390 6.87932490
2.76346640 6.26972270 6.15439240
3.27021150 2.46996080 5.74484970
5.93252920 3.39890650 4.27112330
2.54205070 5.10143560 7.30438150
5.41094380 6.43567590 3.58833200
3.34519080 1.16121060 6.44863700
2.07031300 2.55712390 4.86489280
6.60191420 2.52556950 3.27275760
6.82420260 3.72188870 5.42320990
1.06901800 4.92860940 7.42318890
3.18723660 5.50962370 8.58232260
4.10424800 6.85875960 3.01815000
6.53448710 7.04461580 2.81658260
5.50431460 6.90042610 5.01402550
3.59163140 6.77881570 6.18205440
--------------------------------------------------------------------------------------------------------
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 218273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1523. 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 1352
Maximum index for augmentation-charges 4069 (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) : 0.3627416E+03 (-0.1432820E+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 = 844.93846560
-Hartree energ DENC = -2639.85636901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83443931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00974950
eigenvalues EBANDS = -274.90952171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.74158169 eV
energy without entropy = 362.73183218 energy(sigma->0) = 362.73833185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3597340E+03 (-0.3474486E+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 = 844.93846560
-Hartree energ DENC = -2639.85636901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83443931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145692
eigenvalues EBANDS = -634.63517943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.00763138 eV
energy without entropy = 3.00617446 energy(sigma->0) = 3.00714574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9860734E+02 (-0.9826624E+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 = 844.93846560
-Hartree energ DENC = -2639.85636901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83443931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02139716
eigenvalues EBANDS = -733.26246374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59971269 eV
energy without entropy = -95.62110985 energy(sigma->0) = -95.60684508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4611956E+01 (-0.4599480E+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 = 844.93846560
-Hartree energ DENC = -2639.85636901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83443931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03177562
eigenvalues EBANDS = -737.88479830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21166878 eV
energy without entropy = -100.24344440 energy(sigma->0) = -100.22226066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8890812E-01 (-0.8886265E-01)
number of electron 50.0000165 magnetization
augmentation part 2.6697129 magnetization
Broyden mixing:
rms(total) = 0.22182E+01 rms(broyden)= 0.22172E+01
rms(prec ) = 0.27285E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2639.85636901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83443931
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03134540
eigenvalues EBANDS = -737.97327619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30057690 eV
energy without entropy = -100.33192230 energy(sigma->0) = -100.31102537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8604950E+01 (-0.3092807E+01)
number of electron 50.0000143 magnetization
augmentation part 2.1064840 magnetization
Broyden mixing:
rms(total) = 0.11672E+01 rms(broyden)= 0.11669E+01
rms(prec ) = 0.12998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
1.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2742.79128756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59293998
PAW double counting = 3100.80609872 -3039.21414860
entropy T*S EENTRO = 0.01985533
eigenvalues EBANDS = -631.68270191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69562724 eV
energy without entropy = -91.71548257 energy(sigma->0) = -91.70224569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8037288E+00 (-0.1849034E+00)
number of electron 50.0000139 magnetization
augmentation part 2.0195168 magnetization
Broyden mixing:
rms(total) = 0.48345E+00 rms(broyden)= 0.48339E+00
rms(prec ) = 0.58935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
1.1431 1.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2768.86031628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67150591
PAW double counting = 4718.10210138 -4656.61696781
entropy T*S EENTRO = 0.01929309
eigenvalues EBANDS = -606.78113155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89189847 eV
energy without entropy = -90.91119156 energy(sigma->0) = -90.89832950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3779765E+00 (-0.5519490E-01)
number of electron 50.0000140 magnetization
augmentation part 2.0431147 magnetization
Broyden mixing:
rms(total) = 0.16895E+00 rms(broyden)= 0.16894E+00
rms(prec ) = 0.22924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2090 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2783.67965284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90013999
PAW double counting = 5423.48568661 -5361.99986890
entropy T*S EENTRO = 0.01924322
eigenvalues EBANDS = -592.81308688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51392201 eV
energy without entropy = -90.53316523 energy(sigma->0) = -90.52033642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8591173E-01 (-0.1366083E-01)
number of electron 50.0000140 magnetization
augmentation part 2.0461991 magnetization
Broyden mixing:
rms(total) = 0.42765E-01 rms(broyden)= 0.42742E-01
rms(prec ) = 0.84740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
2.3712 1.1076 1.1076 1.4883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2799.75222310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94013403
PAW double counting = 5735.66203696 -5674.23212530
entropy T*S EENTRO = 0.01904532
eigenvalues EBANDS = -577.63849498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42801028 eV
energy without entropy = -90.44705561 energy(sigma->0) = -90.43435872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.5264439E-02 (-0.4528614E-02)
number of electron 50.0000140 magnetization
augmentation part 2.0352396 magnetization
Broyden mixing:
rms(total) = 0.31617E-01 rms(broyden)= 0.31603E-01
rms(prec ) = 0.53893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5369
2.2743 2.2743 0.9077 1.1140 1.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2808.37739077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30385070
PAW double counting = 5770.79030324 -5709.37354891
entropy T*S EENTRO = 0.01884113
eigenvalues EBANDS = -569.35841802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42274584 eV
energy without entropy = -90.44158697 energy(sigma->0) = -90.42902622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3709558E-02 (-0.6453359E-03)
number of electron 50.0000140 magnetization
augmentation part 2.0372267 magnetization
Broyden mixing:
rms(total) = 0.14403E-01 rms(broyden)= 0.14401E-01
rms(prec ) = 0.32920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
2.6774 1.9602 1.0873 1.0873 1.2275 1.2275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2809.40474268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25954687
PAW double counting = 5720.24740567 -5658.79867068
entropy T*S EENTRO = 0.01860122
eigenvalues EBANDS = -568.32221259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42645540 eV
energy without entropy = -90.44505662 energy(sigma->0) = -90.43265581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3526264E-02 (-0.7286404E-03)
number of electron 50.0000140 magnetization
augmentation part 2.0420180 magnetization
Broyden mixing:
rms(total) = 0.13097E-01 rms(broyden)= 0.13086E-01
rms(prec ) = 0.23349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
2.6166 2.6166 0.9562 1.1266 1.1266 1.0898 1.0898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2811.75463065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32599093
PAW double counting = 5716.53531238 -5655.07238717
entropy T*S EENTRO = 0.01834645
eigenvalues EBANDS = -566.05623040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42998167 eV
energy without entropy = -90.44832812 energy(sigma->0) = -90.43609715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.2731623E-02 (-0.1632300E-03)
number of electron 50.0000140 magnetization
augmentation part 2.0405733 magnetization
Broyden mixing:
rms(total) = 0.76247E-02 rms(broyden)= 0.76234E-02
rms(prec ) = 0.14643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6545
3.3597 2.5910 2.0238 0.9254 1.0843 1.0843 1.0837 1.0837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2812.68112793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31427797
PAW double counting = 5697.56212731 -5636.09711381
entropy T*S EENTRO = 0.01839301
eigenvalues EBANDS = -565.12288662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43271329 eV
energy without entropy = -90.45110629 energy(sigma->0) = -90.43884429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3041834E-02 (-0.1278159E-03)
number of electron 50.0000140 magnetization
augmentation part 2.0393625 magnetization
Broyden mixing:
rms(total) = 0.58420E-02 rms(broyden)= 0.58392E-02
rms(prec ) = 0.92189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7136
4.4115 2.4530 2.3759 1.1338 1.1338 1.0417 0.9006 0.9860 0.9860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2814.08492125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34807266
PAW double counting = 5707.09686765 -5645.63242479
entropy T*S EENTRO = 0.01832839
eigenvalues EBANDS = -563.75529457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43575512 eV
energy without entropy = -90.45408351 energy(sigma->0) = -90.44186459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2062253E-02 (-0.3851606E-04)
number of electron 50.0000140 magnetization
augmentation part 2.0382718 magnetization
Broyden mixing:
rms(total) = 0.44334E-02 rms(broyden)= 0.44321E-02
rms(prec ) = 0.66038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7829
5.1923 2.6610 2.3534 1.4831 1.0682 1.0682 1.0716 1.0716 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2814.61793275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36349956
PAW double counting = 5712.88961478 -5651.42850702
entropy T*S EENTRO = 0.01825425
eigenvalues EBANDS = -563.23636299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43781738 eV
energy without entropy = -90.45607163 energy(sigma->0) = -90.44390213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1508850E-02 (-0.8041144E-04)
number of electron 50.0000140 magnetization
augmentation part 2.0402693 magnetization
Broyden mixing:
rms(total) = 0.36179E-02 rms(broyden)= 0.36138E-02
rms(prec ) = 0.49909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8766
6.0103 2.9982 2.5925 1.8203 1.0180 1.0180 1.1384 1.1384 1.0987 0.9420
0.8683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2814.52430366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34706396
PAW double counting = 5707.26258594 -5645.79681325
entropy T*S EENTRO = 0.01821061
eigenvalues EBANDS = -563.31968661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43932623 eV
energy without entropy = -90.45753683 energy(sigma->0) = -90.44539643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7118416E-03 (-0.1375340E-04)
number of electron 50.0000140 magnetization
augmentation part 2.0401872 magnetization
Broyden mixing:
rms(total) = 0.23591E-02 rms(broyden)= 0.23588E-02
rms(prec ) = 0.30123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8552
6.4365 3.0060 2.4696 2.1422 1.0255 1.0255 1.1360 1.1360 1.0182 1.0182
0.8718 0.9765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2814.59277367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34745050
PAW double counting = 5709.43742149 -5647.97202049
entropy T*S EENTRO = 0.01823427
eigenvalues EBANDS = -563.25196696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44003807 eV
energy without entropy = -90.45827234 energy(sigma->0) = -90.44611616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2353244E-03 (-0.8160871E-05)
number of electron 50.0000140 magnetization
augmentation part 2.0399333 magnetization
Broyden mixing:
rms(total) = 0.86515E-03 rms(broyden)= 0.86376E-03
rms(prec ) = 0.12261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9297
6.9334 3.4634 2.4451 2.4451 1.5870 1.0406 1.0406 1.1494 1.1494 1.0285
1.0285 0.8876 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2814.55115151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34487964
PAW double counting = 5709.50036471 -5648.03475326
entropy T*S EENTRO = 0.01823656
eigenvalues EBANDS = -563.29146631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44027339 eV
energy without entropy = -90.45850995 energy(sigma->0) = -90.44635225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.1793366E-03 (-0.3113957E-05)
number of electron 50.0000140 magnetization
augmentation part 2.0396122 magnetization
Broyden mixing:
rms(total) = 0.52860E-03 rms(broyden)= 0.52795E-03
rms(prec ) = 0.71114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9375
7.3344 4.0343 2.6775 2.2185 1.7673 1.0232 1.0232 1.0992 1.0992 1.0862
1.0862 0.9667 0.8549 0.8549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2814.57375890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34645056
PAW double counting = 5711.16561880 -5649.70054864
entropy T*S EENTRO = 0.01823186
eigenvalues EBANDS = -563.27006320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44045273 eV
energy without entropy = -90.45868459 energy(sigma->0) = -90.44653001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3706545E-04 (-0.4981513E-06)
number of electron 50.0000140 magnetization
augmentation part 2.0395397 magnetization
Broyden mixing:
rms(total) = 0.67043E-03 rms(broyden)= 0.67034E-03
rms(prec ) = 0.83419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9779
7.5228 4.1462 2.4654 2.3104 2.3104 1.6130 1.0486 1.0486 1.1821 1.1821
1.0947 1.0947 0.8927 0.8785 0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2814.57673557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34686799
PAW double counting = 5711.31526898 -5649.85031418
entropy T*S EENTRO = 0.01823396
eigenvalues EBANDS = -563.26742776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44048979 eV
energy without entropy = -90.45872375 energy(sigma->0) = -90.44656778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.4670143E-04 (-0.9474780E-06)
number of electron 50.0000140 magnetization
augmentation part 2.0395701 magnetization
Broyden mixing:
rms(total) = 0.39753E-03 rms(broyden)= 0.39739E-03
rms(prec ) = 0.50757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9811
7.6985 4.6206 2.8552 2.7370 2.0713 1.5996 1.0333 1.0333 1.1169 1.1169
1.1090 1.1090 0.9118 0.9118 0.8870 0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2814.55834901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34615869
PAW double counting = 5709.92793557 -5648.46299705
entropy T*S EENTRO = 0.01823170
eigenvalues EBANDS = -563.28513318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44053650 eV
energy without entropy = -90.45876819 energy(sigma->0) = -90.44661373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5341816E-05 (-0.4976149E-06)
number of electron 50.0000140 magnetization
augmentation part 2.0395701 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.93846560
-Hartree energ DENC = -2814.55205369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34577612
PAW double counting = 5709.86943278 -5648.40435090
entropy T*S EENTRO = 0.01822702
eigenvalues EBANDS = -563.29118997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44054184 eV
energy without entropy = -90.45876886 energy(sigma->0) = -90.44661751
--------------------------------------------------------------------------------------------------------
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 -79.7049 2 -79.6845 3 -79.6419 4 -79.6315 5 -93.1418
6 -93.1014 7 -92.9705 8 -92.8427 9 -39.6745 10 -39.6646
11 -39.6222 12 -39.6279 13 -39.6144 14 -39.6195 15 -39.7486
16 -39.7564 17 -39.8951 18 -43.9087
E-fermi : -5.8317 XC(G=0): -2.6581 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2030 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.684 -16.767 -0.033 -0.019 0.000 0.041 0.024 -0.000
-16.767 20.574 0.042 0.025 -0.000 -0.053 -0.031 0.000
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-0.019 0.025 0.019 -10.261 0.067 -0.025 12.676 -0.090
0.000 -0.000 -0.042 0.067 -10.344 0.057 -0.090 12.787
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0.024 -0.031 -0.025 12.676 -0.090 0.034 -15.579 0.121
-0.000 0.000 0.057 -0.090 12.787 -0.076 0.121 -15.728
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.114 0.065 0.001 0.046 0.026 0.000
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0.114 0.106 2.268 -0.038 0.086 0.276 -0.026 0.058
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0.001 -0.000 0.086 -0.136 2.464 0.058 -0.093 0.409
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0.000 0.000 0.058 -0.092 0.409 0.016 -0.026 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -33.19664 866.97915 11.15393 -14.54898 -100.24355 -592.59038
Hartree 705.38269 1316.92135 792.26218 -35.62582 -58.02822 -426.92735
E(xc) -204.11125 -203.53554 -204.31152 0.13552 -0.08598 -0.30947
Local -1248.48418 -2740.57942 -1396.27869 60.36541 154.13247 1007.77092
n-local 17.09686 16.81230 15.64084 0.42615 -0.42667 -0.16498
augment 6.98427 6.58320 8.12701 -0.68839 0.22977 0.39509
Kinetic 745.58162 726.22815 762.59884 -10.06181 4.16296 11.74743
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2135689 -3.0577540 -3.2743586 0.0020759 -0.2592140 -0.0787460
in kB -5.1487072 -4.8990641 -5.2461031 0.0033259 -0.4153068 -0.1261651
external PRESSURE = -5.0979581 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
-----------------------------------------------------------------------------------------------
-.259E+02 0.160E+03 0.575E+02 0.259E+02 -.173E+03 -.654E+02 -.129E+00 0.134E+02 0.795E+01 -.206E-03 -.109E-02 0.982E-04
-.475E+02 -.338E+02 0.142E+03 0.412E+02 0.283E+02 -.159E+03 0.634E+01 0.547E+01 0.167E+02 0.573E-03 0.466E-03 -.746E-03
0.117E+02 0.668E+02 -.150E+03 0.740E+00 -.714E+02 0.164E+03 -.124E+02 0.441E+01 -.141E+02 -.395E-03 -.237E-03 0.215E-03
0.988E+02 -.154E+03 0.428E+02 -.129E+03 0.156E+03 -.662E+02 0.301E+02 -.221E+01 0.234E+02 -.118E-02 0.913E-03 -.272E-03
0.104E+03 0.137E+03 0.650E-01 -.107E+03 -.140E+03 -.430E+00 0.283E+01 0.253E+01 0.424E+00 -.438E-03 -.981E-03 -.208E-03
-.157E+03 0.654E+02 0.175E+02 0.160E+03 -.664E+02 -.169E+02 -.358E+01 0.106E+01 -.630E+00 0.608E-03 -.641E-03 0.235E-03
0.904E+02 -.393E+02 -.139E+03 -.919E+02 0.410E+02 0.142E+03 0.140E+01 -.163E+01 -.240E+01 -.487E-03 0.152E-02 -.359E-03
-.250E+02 -.145E+03 0.406E+02 0.247E+02 0.148E+03 -.409E+02 0.381E+00 -.304E+01 0.236E+00 -.441E-04 0.931E-03 -.828E-04
0.652E+01 0.450E+02 -.218E+02 -.637E+01 -.477E+02 0.233E+02 -.163E+00 0.280E+01 -.150E+01 -.653E-04 -.152E-03 0.239E-04
0.446E+02 0.139E+02 0.265E+02 -.471E+02 -.137E+02 -.284E+02 0.253E+01 -.179E+00 0.188E+01 -.856E-04 -.917E-04 0.408E-04
-.318E+02 0.305E+02 0.312E+02 0.332E+02 -.323E+02 -.334E+02 -.144E+01 0.188E+01 0.216E+01 0.921E-04 -.145E-03 -.555E-04
-.423E+02 -.720E+00 -.300E+02 0.441E+02 0.138E+01 0.324E+02 -.188E+01 -.666E+00 -.242E+01 0.162E-03 -.395E-04 0.118E-03
0.489E+02 0.146E+00 -.168E+02 -.520E+02 -.492E+00 0.170E+02 0.315E+01 0.355E+00 -.260E+00 -.732E-04 0.588E-04 0.239E-05
-.860E+01 -.159E+02 -.459E+02 0.995E+01 0.167E+02 0.487E+02 -.136E+01 -.857E+00 -.272E+01 -.784E-05 0.106E-03 0.718E-04
0.276E+02 -.245E+02 0.249E+02 -.304E+02 0.254E+02 -.261E+02 0.279E+01 -.881E+00 0.120E+01 -.908E-05 0.100E-03 -.305E-04
-.300E+02 -.257E+02 0.231E+02 0.323E+02 0.270E+02 -.247E+02 -.234E+01 -.127E+01 0.161E+01 0.631E-05 0.998E-04 -.378E-04
-.165E+02 -.291E+02 -.244E+02 0.167E+02 0.300E+02 0.272E+02 -.257E+00 -.934E+00 -.279E+01 -.695E-05 0.144E-03 0.600E-04
-.672E+02 -.670E+02 -.670E+01 0.741E+02 0.714E+02 0.669E+01 -.692E+01 -.446E+01 -.384E-01 -.797E-03 -.301E-03 -.567E-05
-----------------------------------------------------------------------------------------------
-.190E+02 -.158E+02 -.287E+02 -.284E-13 0.142E-13 0.355E-13 0.190E+02 0.158E+02 0.287E+02 -.235E-02 0.655E-03 -.933E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61057 2.60167 4.80686 -0.137926 -0.068112 0.070958
5.51112 4.79519 3.51549 0.033534 -0.061913 0.022432
3.22742 3.66597 6.87932 0.011936 -0.173722 -0.134047
2.76347 6.26972 6.15439 0.014304 0.055193 0.018792
3.27021 2.46996 5.74485 0.070770 0.108482 0.059504
5.93253 3.39891 4.27112 0.101514 0.071422 -0.079028
2.54205 5.10144 7.30438 -0.041938 0.030835 0.049207
5.41094 6.43568 3.58833 0.002911 0.017586 -0.009503
3.34519 1.16121 6.44864 -0.011159 0.036675 0.008610
2.07031 2.55712 4.86489 0.008141 0.001209 0.016760
6.60191 2.52557 3.27276 -0.011705 0.012708 0.021928
6.82420 3.72189 5.42321 -0.019659 -0.010412 0.005393
1.06902 4.92861 7.42319 0.040418 0.008201 -0.021774
3.18724 5.50962 8.58232 -0.013861 -0.021287 0.027504
4.10425 6.85876 3.01815 -0.007139 0.034934 -0.009546
6.53449 7.04462 2.81658 -0.022863 -0.006976 0.025963
5.50431 6.90043 5.01403 0.002624 0.002312 -0.026783
3.59163 6.77882 6.18205 -0.019902 -0.037134 -0.046370
-----------------------------------------------------------------------------------
total drift: -0.006062 0.014708 -0.007271
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4405418379 eV
energy without entropy= -90.4587688619 energy(sigma->0) = -90.44661751
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.004 4.220
2 1.234 2.975 0.005 4.213
3 1.237 2.969 0.005 4.211
4 1.246 2.943 0.010 4.200
5 0.670 0.953 0.304 1.927
6 0.670 0.959 0.311 1.939
7 0.675 0.962 0.299 1.936
8 0.687 0.976 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1523. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.999
User time (sec): 156.152
System time (sec): 0.848
Elapsed time (sec): 157.044
Maximum memory used (kb): 891348.
Average memory used (kb): N/A
Minor page faults: 169303
Major page faults: 0
Voluntary context switches: 3381