iterations/neb0_image02_iter235_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:27:52
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 0.459 0.262 0.491- 6 1.64 5 1.64
2 0.530 0.491 0.367- 6 1.64 8 1.65
3 0.314 0.357 0.699- 5 1.64 7 1.65
4 0.262 0.610 0.604- 18 0.97 7 1.66
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.348 0.428- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.246 0.504 0.731- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.559 0.653 0.358- 15 1.49 16 1.49 17 1.49 2 1.65
9 0.343 0.109 0.656- 5 1.49
10 0.207 0.241 0.496- 5 1.49
11 0.643 0.268 0.318- 6 1.49
12 0.683 0.377 0.536- 6 1.50
13 0.099 0.488 0.746- 7 1.49
14 0.313 0.554 0.854- 7 1.49
15 0.434 0.720 0.312- 8 1.49
16 0.670 0.681 0.262- 8 1.49
17 0.597 0.706 0.492- 8 1.49
18 0.340 0.665 0.595- 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)
0.459375380 0.261831640 0.490677080
0.530277590 0.491020620 0.366860220
0.313666480 0.356649780 0.699254120
0.261765360 0.609814450 0.604335010
0.326720250 0.239314660 0.584849480
0.583737810 0.348279200 0.428390920
0.245737540 0.503839060 0.730612120
0.559305890 0.652958200 0.357667210
0.343239000 0.109197070 0.655700970
0.206808460 0.240532230 0.496096530
0.642937580 0.267709240 0.317888230
0.683469920 0.377240670 0.536196070
0.098879930 0.488048510 0.746340710
0.312631590 0.553917790 0.854222860
0.434346780 0.719562160 0.312117940
0.670177440 0.680929550 0.262463310
0.596738520 0.706344830 0.492139190
0.340270710 0.665328410 0.595246010
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)
0.45937538 0.26183164 0.49067708
0.53027759 0.49102062 0.36686022
0.31366648 0.35664978 0.69925412
0.26176536 0.60981445 0.60433501
0.32672025 0.23931466 0.58484948
0.58373781 0.34827920 0.42839092
0.24573754 0.50383906 0.73061212
0.55930589 0.65295820 0.35766721
0.34323900 0.10919707 0.65570097
0.20680846 0.24053223 0.49609653
0.64293758 0.26770924 0.31788823
0.68346992 0.37724067 0.53619607
0.09887993 0.48804851 0.74634071
0.31263159 0.55391779 0.85422286
0.43434678 0.71956216 0.31211794
0.67017744 0.68092955 0.26246331
0.59673852 0.70634483 0.49213919
0.34027071 0.66532841 0.59524601
position of ions in cartesian coordinates (Angst):
4.59375380 2.61831640 4.90677080
5.30277590 4.91020620 3.66860220
3.13666480 3.56649780 6.99254120
2.61765360 6.09814450 6.04335010
3.26720250 2.39314660 5.84849480
5.83737810 3.48279200 4.28390920
2.45737540 5.03839060 7.30612120
5.59305890 6.52958200 3.57667210
3.43239000 1.09197070 6.55700970
2.06808460 2.40532230 4.96096530
6.42937580 2.67709240 3.17888230
6.83469920 3.77240670 5.36196070
0.98879930 4.88048510 7.46340710
3.12631590 5.53917790 8.54222860
4.34346780 7.19562160 3.12117940
6.70177440 6.80929550 2.62463310
5.96738520 7.06344830 4.92139190
3.40270710 6.65328410 5.95246010
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1348
Maximum index for augmentation-charges 4063 (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) : 0.3659262E+03 (-0.1429382E+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 = 839.00151128
-Hartree energ DENC = -2634.21244786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78148807
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00003580
eigenvalues EBANDS = -271.36916891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.92616477 eV
energy without entropy = 365.92620057 energy(sigma->0) = 365.92617670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3656056E+03 (-0.3551101E+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 = 839.00151128
-Hartree energ DENC = -2634.21244786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78148807
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00370096
eigenvalues EBANDS = -636.97854461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.32052583 eV
energy without entropy = 0.31682487 energy(sigma->0) = 0.31929218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9598272E+02 (-0.9565212E+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 = 839.00151128
-Hartree energ DENC = -2634.21244786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78148807
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02164539
eigenvalues EBANDS = -732.97920730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66219243 eV
energy without entropy = -95.68383782 energy(sigma->0) = -95.66940756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4555930E+01 (-0.4545389E+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 = 839.00151128
-Hartree energ DENC = -2634.21244786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78148807
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02654420
eigenvalues EBANDS = -737.54003597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21812230 eV
energy without entropy = -100.24466649 energy(sigma->0) = -100.22697036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9085721E-01 (-0.9082326E-01)
number of electron 50.0000105 magnetization
augmentation part 2.6714979 magnetization
Broyden mixing:
rms(total) = 0.22157E+01 rms(broyden)= 0.22147E+01
rms(prec ) = 0.27281E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2634.21244786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78148807
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02622972
eigenvalues EBANDS = -737.63057870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30897951 eV
energy without entropy = -100.33520922 energy(sigma->0) = -100.31772275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8643939E+01 (-0.3100830E+01)
number of electron 50.0000085 magnetization
augmentation part 2.1077057 magnetization
Broyden mixing:
rms(total) = 0.11677E+01 rms(broyden)= 0.11673E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1632
1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2737.30651678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55624390
PAW double counting = 3095.39101552 -3033.80172158
entropy T*S EENTRO = 0.02309540
eigenvalues EBANDS = -631.16381957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66504064 eV
energy without entropy = -91.68813604 energy(sigma->0) = -91.67273911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8111187E+00 (-0.1822241E+00)
number of electron 50.0000082 magnetization
augmentation part 2.0200774 magnetization
Broyden mixing:
rms(total) = 0.48411E+00 rms(broyden)= 0.48404E+00
rms(prec ) = 0.59043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
1.1463 1.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2763.32893037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63757051
PAW double counting = 4708.00669363 -4646.52349159
entropy T*S EENTRO = 0.02172094
eigenvalues EBANDS = -606.30414757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85392198 eV
energy without entropy = -90.87564292 energy(sigma->0) = -90.86116229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3800667E+00 (-0.5542060E-01)
number of electron 50.0000084 magnetization
augmentation part 2.0438429 magnetization
Broyden mixing:
rms(total) = 0.16961E+00 rms(broyden)= 0.16959E+00
rms(prec ) = 0.23022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.2001 1.0989 1.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2778.03086594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86322070
PAW double counting = 5406.96901130 -5345.48423632
entropy T*S EENTRO = 0.02155101
eigenvalues EBANDS = -592.44919853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47385530 eV
energy without entropy = -90.49540632 energy(sigma->0) = -90.48103897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8573796E-01 (-0.1359065E-01)
number of electron 50.0000084 magnetization
augmentation part 2.0469953 magnetization
Broyden mixing:
rms(total) = 0.42853E-01 rms(broyden)= 0.42830E-01
rms(prec ) = 0.84553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.4001 1.1042 1.1042 1.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2794.04789011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90428676
PAW double counting = 5715.55888984 -5654.13016903
entropy T*S EENTRO = 0.02131000
eigenvalues EBANDS = -577.33120726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38811735 eV
energy without entropy = -90.40942734 energy(sigma->0) = -90.39522068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4837835E-02 (-0.4866351E-02)
number of electron 50.0000083 magnetization
augmentation part 2.0362486 magnetization
Broyden mixing:
rms(total) = 0.32828E-01 rms(broyden)= 0.32814E-01
rms(prec ) = 0.54492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
2.2518 2.2518 0.9229 1.1233 1.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2802.82568245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28082979
PAW double counting = 5754.13956365 -5692.72556933
entropy T*S EENTRO = 0.02093996
eigenvalues EBANDS = -568.91002361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38327951 eV
energy without entropy = -90.40421947 energy(sigma->0) = -90.39025950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3692954E-02 (-0.7682960E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0393890 magnetization
Broyden mixing:
rms(total) = 0.11893E-01 rms(broyden)= 0.11890E-01
rms(prec ) = 0.31114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
2.6608 2.0436 1.0784 1.0784 1.2025 1.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2803.30911226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20504450
PAW double counting = 5697.56444861 -5636.11585234
entropy T*S EENTRO = 0.02095081
eigenvalues EBANDS = -568.38911426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38697247 eV
energy without entropy = -90.40792328 energy(sigma->0) = -90.39395607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3039117E-02 (-0.6550254E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0430590 magnetization
Broyden mixing:
rms(total) = 0.13372E-01 rms(broyden)= 0.13364E-01
rms(prec ) = 0.23724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
2.6336 2.6336 0.9742 1.1417 1.1417 1.0355 1.0355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2805.78194851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28125525
PAW double counting = 5698.59427179 -5637.13436561
entropy T*S EENTRO = 0.02071896
eigenvalues EBANDS = -566.00660594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39001158 eV
energy without entropy = -90.41073054 energy(sigma->0) = -90.39691790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2646939E-02 (-0.1903356E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0410261 magnetization
Broyden mixing:
rms(total) = 0.81668E-02 rms(broyden)= 0.81646E-02
rms(prec ) = 0.15082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6394
3.3258 2.5368 2.0425 0.9314 1.0801 1.0801 1.0591 1.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2806.80403836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27822880
PAW double counting = 5682.75822141 -5621.29619391
entropy T*S EENTRO = 0.02066618
eigenvalues EBANDS = -564.98620511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39265852 eV
energy without entropy = -90.41332471 energy(sigma->0) = -90.39954725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3122533E-02 (-0.1320136E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0397235 magnetization
Broyden mixing:
rms(total) = 0.69858E-02 rms(broyden)= 0.69835E-02
rms(prec ) = 0.10237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6969
4.2512 2.4456 2.4456 1.1560 1.1560 1.0635 0.8862 0.9341 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2808.29877033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31987119
PAW double counting = 5693.91816513 -5632.45621015
entropy T*S EENTRO = 0.02054387
eigenvalues EBANDS = -563.53604322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39578106 eV
energy without entropy = -90.41632493 energy(sigma->0) = -90.40262901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1783625E-02 (-0.3174765E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0390023 magnetization
Broyden mixing:
rms(total) = 0.51720E-02 rms(broyden)= 0.51712E-02
rms(prec ) = 0.74273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7821
5.1324 2.6612 2.4069 1.4561 1.0562 1.0562 1.0761 1.0761 0.9500 0.9500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2808.78312595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33158406
PAW double counting = 5695.87591149 -5634.41587555
entropy T*S EENTRO = 0.02048756
eigenvalues EBANDS = -563.06320875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39756468 eV
energy without entropy = -90.41805224 energy(sigma->0) = -90.40439387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1460404E-02 (-0.1050177E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0413805 magnetization
Broyden mixing:
rms(total) = 0.41314E-02 rms(broyden)= 0.41260E-02
rms(prec ) = 0.56099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8252
5.8590 2.7822 2.5526 1.7588 1.0179 1.0179 1.1269 1.1269 0.9756 0.9756
0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2808.62698209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31110519
PAW double counting = 5688.59841679 -5627.13354471
entropy T*S EENTRO = 0.02050779
eigenvalues EBANDS = -563.20519053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39902508 eV
energy without entropy = -90.41953287 energy(sigma->0) = -90.40586101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.5973137E-03 (-0.1388608E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0410337 magnetization
Broyden mixing:
rms(total) = 0.27479E-02 rms(broyden)= 0.27477E-02
rms(prec ) = 0.34640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8116
6.1141 2.8662 2.2238 2.2238 1.0474 1.0474 1.1669 1.1669 1.0070 1.0070
0.9345 0.9345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2808.71563369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31308667
PAW double counting = 5691.01969595 -5629.55643687
entropy T*S EENTRO = 0.02051781
eigenvalues EBANDS = -563.11751475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39962240 eV
energy without entropy = -90.42014021 energy(sigma->0) = -90.40646167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3259588E-03 (-0.1015512E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0407839 magnetization
Broyden mixing:
rms(total) = 0.85751E-03 rms(broyden)= 0.85575E-03
rms(prec ) = 0.12575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9390
7.0910 3.5462 2.5404 2.2395 1.5124 1.0613 1.0613 1.1532 1.1532 1.0184
1.0184 0.9056 0.9056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2808.66938382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30953410
PAW double counting = 5692.00709109 -5630.54349024
entropy T*S EENTRO = 0.02049240
eigenvalues EBANDS = -563.16085435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39994836 eV
energy without entropy = -90.42044075 energy(sigma->0) = -90.40677916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.1748721E-03 (-0.3766838E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0403819 magnetization
Broyden mixing:
rms(total) = 0.76776E-03 rms(broyden)= 0.76685E-03
rms(prec ) = 0.10001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9103
7.2735 3.9002 2.6020 2.1931 1.6097 1.0634 1.0634 1.0896 1.0896 1.1042
1.1042 0.9676 0.8765 0.8063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2808.71959425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31267618
PAW double counting = 5694.50741076 -5633.04461557
entropy T*S EENTRO = 0.02048105
eigenvalues EBANDS = -563.11314388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40012323 eV
energy without entropy = -90.42060428 energy(sigma->0) = -90.40695025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3462957E-04 (-0.3669276E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0403850 magnetization
Broyden mixing:
rms(total) = 0.61073E-03 rms(broyden)= 0.61069E-03
rms(prec ) = 0.78116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9558
7.4218 4.0636 2.5430 2.5430 1.9683 1.0790 1.0790 1.4410 1.1736 1.1736
1.1036 1.1036 0.9291 0.8575 0.8575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2808.70768243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31205255
PAW double counting = 5693.93513819 -5632.47217884
entropy T*S EENTRO = 0.02049348
eigenvalues EBANDS = -563.12464327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40015786 eV
energy without entropy = -90.42065134 energy(sigma->0) = -90.40698902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.5627573E-04 (-0.1683998E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0404952 magnetization
Broyden mixing:
rms(total) = 0.36125E-03 rms(broyden)= 0.36076E-03
rms(prec ) = 0.46289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9608
7.6487 4.4123 2.8175 2.8175 2.0435 1.6263 1.0747 1.0747 1.0327 1.0327
1.1048 1.1048 0.9049 0.9049 0.8864 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2808.68108008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31102772
PAW double counting = 5692.48357877 -5631.02029640
entropy T*S EENTRO = 0.02050535
eigenvalues EBANDS = -563.15061197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40021413 eV
energy without entropy = -90.42071948 energy(sigma->0) = -90.40704925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4605289E-05 (-0.3142150E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0404952 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.00151128
-Hartree energ DENC = -2808.68335311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31114686
PAW double counting = 5692.57950538 -5631.11623113
entropy T*S EENTRO = 0.02049279
eigenvalues EBANDS = -563.14844200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40021874 eV
energy without entropy = -90.42071153 energy(sigma->0) = -90.40704967
--------------------------------------------------------------------------------------------------------
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 -79.7005 2 -79.7014 3 -79.6101 4 -79.6445 5 -93.1174
6 -93.1406 7 -92.9735 8 -92.8407 9 -39.6569 10 -39.6344
11 -39.6303 12 -39.6304 13 -39.5584 14 -39.6074 15 -39.8115
16 -39.8230 17 -39.8620 18 -44.0377
E-fermi : -5.8077 XC(G=0): -2.6744 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1933 2.00000
2 -24.0038 2.00000
3 -23.6654 2.00000
4 -23.3326 2.00000
5 -14.0944 2.00000
6 -13.3572 2.00000
7 -12.6639 2.00000
8 -11.6258 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 0.040 0.019 -0.004 -0.051 -0.024 0.005
-0.032 0.040 -10.250 0.026 -0.047 12.662 -0.035 0.063
-0.015 0.019 0.026 -10.264 0.069 -0.035 12.680 -0.092
0.003 -0.004 -0.047 0.069 -10.334 0.063 -0.092 12.774
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total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.109 0.052 -0.011 0.044 0.021 -0.004
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-0.004 -0.002 0.064 -0.095 0.396 0.018 -0.027 0.073
------------------------ 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 -17.70239 861.58522 -4.88338 9.22564 -165.97212 -601.12471
Hartree 729.55346 1307.34437 771.80264 -29.02076 -96.30857 -427.67261
E(xc) -204.11359 -203.45871 -204.27994 0.19324 -0.18495 -0.32588
Local -1289.87418 -2724.30005 -1359.17242 32.77945 253.92057 1014.35428
n-local 16.68734 16.50550 16.10487 0.19636 -0.28991 -0.25709
augment 7.13539 6.54852 8.05794 -0.77213 0.41573 0.55075
Kinetic 747.57550 724.97330 761.40029 -12.59821 8.57306 14.38994
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2054186 -3.2687932 -3.4369379 0.0035764 0.1538088 -0.0853222
in kB -5.1356490 -5.2371863 -5.5065840 0.0057300 0.2464289 -0.1367013
external PRESSURE = -5.2931398 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
-----------------------------------------------------------------------------------------------
-.385E+02 0.157E+03 0.522E+02 0.398E+02 -.170E+03 -.584E+02 -.127E+01 0.130E+02 0.622E+01 0.185E-03 -.321E-03 0.667E-03
-.121E+02 -.411E+02 0.125E+03 -.419E+01 0.369E+02 -.135E+03 0.163E+02 0.418E+01 0.105E+02 0.109E-02 0.447E-03 0.442E-03
0.165E+02 0.703E+02 -.163E+03 -.594E+01 -.755E+02 0.179E+03 -.105E+02 0.525E+01 -.166E+02 0.199E-03 -.690E-03 0.505E-03
0.106E+03 -.145E+03 0.513E+02 -.137E+03 0.142E+03 -.721E+02 0.309E+02 0.236E+01 0.208E+02 -.955E-03 0.843E-03 -.384E-03
0.939E+02 0.145E+03 -.597E+00 -.966E+02 -.147E+03 0.372E+00 0.277E+01 0.238E+01 0.196E+00 -.889E-03 -.819E-04 0.130E-02
-.155E+03 0.627E+02 0.312E+02 0.159E+03 -.634E+02 -.312E+02 -.388E+01 0.700E+00 0.184E-01 0.149E-02 -.749E-03 0.330E-03
0.856E+02 -.489E+02 -.139E+03 -.874E+02 0.506E+02 0.142E+03 0.179E+01 -.161E+01 -.246E+01 0.817E-04 0.246E-03 -.673E-03
-.480E+02 -.141E+03 0.457E+02 0.485E+02 0.145E+03 -.458E+02 -.545E+00 -.319E+01 0.132E+00 0.257E-03 0.162E-02 0.271E-04
0.303E+01 0.453E+02 -.221E+02 -.269E+01 -.479E+02 0.236E+02 -.353E+00 0.276E+01 -.151E+01 -.653E-04 -.106E-03 0.117E-03
0.439E+02 0.168E+02 0.264E+02 -.464E+02 -.167E+02 -.283E+02 0.252E+01 -.287E-01 0.189E+01 -.112E-03 -.543E-04 0.968E-04
-.294E+02 0.284E+02 0.350E+02 0.306E+02 -.301E+02 -.373E+02 -.126E+01 0.172E+01 0.236E+01 0.111E-03 -.138E-03 -.298E-04
-.438E+02 0.761E-03 -.270E+02 0.458E+02 0.550E+00 0.292E+02 -.207E+01 -.589E+00 -.224E+01 0.115E-03 -.534E-04 0.934E-04
0.486E+02 -.501E+00 -.180E+02 -.518E+02 0.152E+00 0.184E+02 0.317E+01 0.320E+00 -.332E+00 -.766E-04 0.101E-04 -.573E-05
-.936E+01 -.192E+02 -.447E+02 0.107E+02 0.203E+02 0.472E+02 -.140E+01 -.103E+01 -.262E+01 0.127E-04 0.637E-04 0.431E-04
0.235E+02 -.293E+02 0.218E+02 -.262E+02 0.307E+02 -.228E+02 0.265E+01 -.140E+01 0.974E+00 0.174E-04 0.158E-03 0.222E-04
-.310E+02 -.188E+02 0.277E+02 0.334E+02 0.194E+02 -.297E+02 -.234E+01 -.594E+00 0.201E+01 0.193E-04 0.139E-03 -.281E-04
-.205E+02 -.283E+02 -.251E+02 0.213E+02 0.294E+02 0.279E+02 -.810E+00 -.111E+01 -.273E+01 -.166E-04 0.135E-03 0.466E-04
-.621E+02 -.714E+02 0.591E+01 0.690E+02 0.764E+02 -.685E+01 -.674E+01 -.498E+01 0.998E+00 -.675E-03 -.317E-03 0.919E-04
-----------------------------------------------------------------------------------------------
-.289E+02 -.181E+02 -.176E+02 -.426E-13 0.000E+00 0.000E+00 0.289E+02 0.181E+02 0.176E+02 0.789E-03 0.115E-02 0.266E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59375 2.61832 4.90677 0.004711 0.017873 0.005007
5.30278 4.91021 3.66860 0.033961 -0.071883 0.009621
3.13666 3.56650 6.99254 -0.011178 0.044126 -0.060139
2.61765 6.09814 6.04335 -0.197387 -0.118624 0.077971
3.26720 2.39315 5.84849 0.084506 0.020711 -0.026970
5.83738 3.48279 4.28391 0.043371 -0.047902 0.020391
2.45738 5.03839 7.30612 0.006048 0.042975 -0.028670
5.59306 6.52958 3.57667 -0.059721 -0.041173 -0.026408
3.43239 1.09197 6.55701 -0.017737 0.065522 -0.045116
2.06808 2.40532 4.96097 0.015555 -0.020524 0.038697
6.42938 2.67709 3.17888 -0.037611 0.040034 0.067197
6.83470 3.77241 5.36196 -0.058318 -0.036929 -0.045264
0.98880 4.88049 7.46341 0.013184 -0.027490 0.016896
3.12632 5.53918 8.54223 -0.023625 0.016146 -0.062404
4.34347 7.19562 3.12118 -0.026812 0.026999 -0.022651
6.70177 6.80930 2.62463 0.040847 0.021151 -0.041919
5.96739 7.06345 4.92139 -0.003973 0.013313 0.069727
3.40271 6.65328 5.95246 0.194180 0.055675 0.054034
-----------------------------------------------------------------------------------
total drift: 0.006641 -0.021117 -0.018701
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4002187398 eV
energy without entropy= -90.4207115348 energy(sigma->0) = -90.40704967
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.981 0.004 4.218
2 1.235 2.972 0.005 4.212
3 1.238 2.968 0.005 4.211
4 1.244 2.949 0.010 4.203
5 0.670 0.953 0.305 1.929
6 0.669 0.954 0.308 1.931
7 0.674 0.957 0.296 1.928
8 0.687 0.982 0.204 1.874
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.14 26.03
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.150
User time (sec): 158.338
System time (sec): 0.812
Elapsed time (sec): 159.253
Maximum memory used (kb): 886688.
Average memory used (kb): N/A
Minor page faults: 170306
Major page faults: 0
Voluntary context switches: 2490