iterations/neb0_image04_iter159_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 03:54:16
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 0.464 0.247 0.487- 6 1.64 5 1.64
2 0.536 0.497 0.412- 6 1.63 8 1.65
3 0.302 0.354 0.678- 7 1.64 5 1.64
4 0.301 0.592 0.571- 18 0.96 7 1.64
5 0.325 0.231 0.573- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.589 0.345 0.443- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.258 0.509 0.707- 14 1.48 13 1.49 3 1.64 4 1.64
8 0.555 0.660 0.399- 16 1.50 17 1.50 15 1.52 2 1.65
9 0.337 0.105 0.652- 5 1.49
10 0.216 0.220 0.473- 5 1.49
11 0.648 0.290 0.319- 6 1.48
12 0.692 0.346 0.551- 6 1.49
13 0.112 0.520 0.733- 7 1.49
14 0.343 0.554 0.820- 7 1.48
15 0.424 0.734 0.416- 8 1.52
16 0.607 0.691 0.262- 8 1.50
17 0.649 0.711 0.504- 8 1.50
18 0.254 0.666 0.532- 4 0.96
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)
0.464428220 0.247481210 0.486666870
0.535566720 0.496699350 0.412223880
0.302205860 0.354275330 0.677642640
0.300724830 0.591541460 0.571333890
0.325386650 0.230533920 0.572755160
0.588868820 0.345436090 0.443039880
0.258276620 0.509217950 0.706578060
0.554957490 0.659990790 0.398941350
0.337284220 0.105070550 0.651991520
0.215815300 0.219962130 0.472933350
0.647892600 0.289952310 0.318974700
0.691735030 0.345718580 0.550892310
0.111610460 0.520197420 0.732936160
0.342759720 0.554187760 0.819734390
0.423533620 0.734001010 0.415945450
0.606754510 0.691248670 0.261998820
0.648752330 0.711423850 0.504466810
0.253533050 0.665579490 0.532002820
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)
0.46442822 0.24748121 0.48666687
0.53556672 0.49669935 0.41222388
0.30220586 0.35427533 0.67764264
0.30072483 0.59154146 0.57133389
0.32538665 0.23053392 0.57275516
0.58886882 0.34543609 0.44303988
0.25827662 0.50921795 0.70657806
0.55495749 0.65999079 0.39894135
0.33728422 0.10507055 0.65199152
0.21581530 0.21996213 0.47293335
0.64789260 0.28995231 0.31897470
0.69173503 0.34571858 0.55089231
0.11161046 0.52019742 0.73293616
0.34275972 0.55418776 0.81973439
0.42353362 0.73400101 0.41594545
0.60675451 0.69124867 0.26199882
0.64875233 0.71142385 0.50446681
0.25353305 0.66557949 0.53200282
position of ions in cartesian coordinates (Angst):
4.64428220 2.47481210 4.86666870
5.35566720 4.96699350 4.12223880
3.02205860 3.54275330 6.77642640
3.00724830 5.91541460 5.71333890
3.25386650 2.30533920 5.72755160
5.88868820 3.45436090 4.43039880
2.58276620 5.09217950 7.06578060
5.54957490 6.59990790 3.98941350
3.37284220 1.05070550 6.51991520
2.15815300 2.19962130 4.72933350
6.47892600 2.89952310 3.18974700
6.91735030 3.45718580 5.50892310
1.11610460 5.20197420 7.32936160
3.42759720 5.54187760 8.19734390
4.23533620 7.34001010 4.15945450
6.06754510 6.91248670 2.61998820
6.48752330 7.11423850 5.04466810
2.53533050 6.65579490 5.32002820
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3640979E+03 (-0.1435598E+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 = 967.26276864
-Hartree energ DENC = -2760.39638660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96676158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00326780
eigenvalues EBANDS = -275.45681256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.09788125 eV
energy without entropy = 364.10114905 energy(sigma->0) = 364.09897052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3631544E+03 (-0.3503240E+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 = 967.26276864
-Hartree energ DENC = -2760.39638660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96676158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00813142
eigenvalues EBANDS = -638.62266074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.94343230 eV
energy without entropy = 0.93530087 energy(sigma->0) = 0.94072182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9678960E+02 (-0.9646954E+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 = 967.26276864
-Hartree energ DENC = -2760.39638660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96676158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02421405
eigenvalues EBANDS = -735.42833989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.84616423 eV
energy without entropy = -95.87037827 energy(sigma->0) = -95.85423558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4317186E+01 (-0.4307557E+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 = 967.26276864
-Hartree energ DENC = -2760.39638660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96676158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03304043
eigenvalues EBANDS = -739.75435265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16335061 eV
energy without entropy = -100.19639103 energy(sigma->0) = -100.17436408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8153232E-01 (-0.8150104E-01)
number of electron 49.9999997 magnetization
augmentation part 2.6869959 magnetization
Broyden mixing:
rms(total) = 0.22320E+01 rms(broyden)= 0.22310E+01
rms(prec ) = 0.27449E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2760.39638660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96676158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03248834
eigenvalues EBANDS = -739.83533288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24488293 eV
energy without entropy = -100.27737127 energy(sigma->0) = -100.25571238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8685665E+01 (-0.3083074E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1254460 magnetization
Broyden mixing:
rms(total) = 0.11660E+01 rms(broyden)= 0.11656E+01
rms(prec ) = 0.13024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
1.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2864.53168480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69102593
PAW double counting = 3114.15357746 -3052.58889166
entropy T*S EENTRO = 0.02770392
eigenvalues EBANDS = -632.20886829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55921760 eV
energy without entropy = -91.58692152 energy(sigma->0) = -91.56845224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8525701E+00 (-0.1792507E+00)
number of electron 49.9999996 magnetization
augmentation part 2.0386315 magnetization
Broyden mixing:
rms(total) = 0.48205E+00 rms(broyden)= 0.48198E+00
rms(prec ) = 0.59148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
1.1328 1.4058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2891.77486041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80262198
PAW double counting = 4745.78372821 -4684.34530714
entropy T*S EENTRO = 0.02645152
eigenvalues EBANDS = -606.09720150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70664750 eV
energy without entropy = -90.73309902 energy(sigma->0) = -90.71546467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4022378E+00 (-0.5483333E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0595490 magnetization
Broyden mixing:
rms(total) = 0.16519E+00 rms(broyden)= 0.16517E+00
rms(prec ) = 0.23122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.1858 1.1041 1.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2907.85119661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07081403
PAW double counting = 5475.91464438 -5414.48766141
entropy T*S EENTRO = 0.02679857
eigenvalues EBANDS = -590.87572853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30440973 eV
energy without entropy = -90.33120831 energy(sigma->0) = -90.31334259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9697140E-01 (-0.1342677E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0631733 magnetization
Broyden mixing:
rms(total) = 0.43441E-01 rms(broyden)= 0.43419E-01
rms(prec ) = 0.91719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
2.3834 1.1091 1.1091 1.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2924.34593692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08591767
PAW double counting = 5773.66746359 -5712.29309168
entropy T*S EENTRO = 0.02651035
eigenvalues EBANDS = -575.24622118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20743833 eV
energy without entropy = -90.23394868 energy(sigma->0) = -90.21627511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8846506E-02 (-0.4976045E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0521490 magnetization
Broyden mixing:
rms(total) = 0.34206E-01 rms(broyden)= 0.34190E-01
rms(prec ) = 0.59986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
2.2449 2.2449 0.9225 1.1320 1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2933.56543691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46240281
PAW double counting = 5810.50561719 -5749.14501505
entropy T*S EENTRO = 0.02677197
eigenvalues EBANDS = -566.38085166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19859182 eV
energy without entropy = -90.22536379 energy(sigma->0) = -90.20751581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4451548E-02 (-0.8608654E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0562892 magnetization
Broyden mixing:
rms(total) = 0.12759E-01 rms(broyden)= 0.12746E-01
rms(prec ) = 0.34690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
2.4489 2.4489 1.1704 1.1704 0.9432 0.9432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2934.79929517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39856261
PAW double counting = 5747.51353571 -5686.11307443
entropy T*S EENTRO = 0.02605709
eigenvalues EBANDS = -565.12674901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20304337 eV
energy without entropy = -90.22910046 energy(sigma->0) = -90.21172907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2930529E-02 (-0.5764314E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0593312 magnetization
Broyden mixing:
rms(total) = 0.15385E-01 rms(broyden)= 0.15379E-01
rms(prec ) = 0.27299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.7412 2.5368 1.1243 1.1243 0.9343 0.9235 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2937.23534086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45829934
PAW double counting = 5742.01163303 -5680.59843220
entropy T*S EENTRO = 0.02645469
eigenvalues EBANDS = -562.76650773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20597390 eV
energy without entropy = -90.23242859 energy(sigma->0) = -90.21479213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2037741E-02 (-0.1930863E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0564589 magnetization
Broyden mixing:
rms(total) = 0.76509E-02 rms(broyden)= 0.76474E-02
rms(prec ) = 0.16730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6384
3.5540 2.4611 2.1460 1.0686 1.0686 0.9267 0.9411 0.9411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2938.80648714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50057699
PAW double counting = 5745.59632421 -5684.18492186
entropy T*S EENTRO = 0.02650571
eigenvalues EBANDS = -561.23792938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20801164 eV
energy without entropy = -90.23451735 energy(sigma->0) = -90.21684688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4853207E-02 (-0.1745945E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0552211 magnetization
Broyden mixing:
rms(total) = 0.69512E-02 rms(broyden)= 0.69485E-02
rms(prec ) = 0.10517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6845
4.2196 2.4458 2.4458 1.1924 1.1924 1.0133 0.8325 0.9094 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2940.48258684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53018644
PAW double counting = 5751.30337042 -5689.88724933
entropy T*S EENTRO = 0.02650457
eigenvalues EBANDS = -559.60100995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21286485 eV
energy without entropy = -90.23936942 energy(sigma->0) = -90.22169971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2279212E-02 (-0.3389943E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0548832 magnetization
Broyden mixing:
rms(total) = 0.43629E-02 rms(broyden)= 0.43620E-02
rms(prec ) = 0.68190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7610
5.2343 2.5300 2.5300 1.3746 1.0197 1.0197 1.0747 1.0747 0.8760 0.8760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2940.91079792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53486598
PAW double counting = 5748.61003829 -5687.19656658
entropy T*S EENTRO = 0.02657483
eigenvalues EBANDS = -559.17717849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21514406 eV
energy without entropy = -90.24171889 energy(sigma->0) = -90.22400234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1562912E-02 (-0.5919968E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0562359 magnetization
Broyden mixing:
rms(total) = 0.31352E-02 rms(broyden)= 0.31309E-02
rms(prec ) = 0.46331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7690
5.7491 2.7941 2.3071 1.6673 1.0193 1.0193 1.1020 1.1020 0.9419 0.8786
0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2940.79890837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51733689
PAW double counting = 5741.89177374 -5680.47602260
entropy T*S EENTRO = 0.02648562
eigenvalues EBANDS = -559.27529209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21670697 eV
energy without entropy = -90.24319260 energy(sigma->0) = -90.22553551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 925
total energy-change (2. order) :-0.7974309E-03 (-0.1507958E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0563418 magnetization
Broyden mixing:
rms(total) = 0.16041E-02 rms(broyden)= 0.16034E-02
rms(prec ) = 0.24495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7651
6.1191 2.8533 2.1373 2.1023 1.0066 1.0066 1.1507 1.1507 1.0141 0.8684
0.8863 0.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2940.75354735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51197034
PAW double counting = 5742.04999572 -5680.63428130
entropy T*S EENTRO = 0.02648776
eigenvalues EBANDS = -559.31604941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21750440 eV
energy without entropy = -90.24399216 energy(sigma->0) = -90.22633366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.4514122E-03 (-0.4448257E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0563186 magnetization
Broyden mixing:
rms(total) = 0.10653E-02 rms(broyden)= 0.10650E-02
rms(prec ) = 0.16261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9089
6.9546 3.6316 2.5029 2.3510 1.5549 0.9911 0.9911 0.9271 0.9271 1.0297
1.0297 0.9626 0.9626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2940.76062601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51118391
PAW double counting = 5743.38494818 -5681.96927560
entropy T*S EENTRO = 0.02650833
eigenvalues EBANDS = -559.30861446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21795582 eV
energy without entropy = -90.24446415 energy(sigma->0) = -90.22679193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.3762340E-03 (-0.5022851E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0561055 magnetization
Broyden mixing:
rms(total) = 0.34894E-03 rms(broyden)= 0.34853E-03
rms(prec ) = 0.55864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8821
7.1510 3.9109 2.5377 2.3507 1.4667 0.9933 0.9933 0.9730 0.9730 1.0627
1.0627 1.0872 0.8940 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2940.79668265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51295995
PAW double counting = 5746.11431955 -5684.69919591
entropy T*S EENTRO = 0.02650549
eigenvalues EBANDS = -559.27415830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21833205 eV
energy without entropy = -90.24483754 energy(sigma->0) = -90.22716721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7065082E-04 (-0.4441822E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0560347 magnetization
Broyden mixing:
rms(total) = 0.23263E-03 rms(broyden)= 0.23252E-03
rms(prec ) = 0.37550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9924
7.6194 4.4084 2.6215 2.5096 2.1570 1.7435 0.9936 0.9936 1.0456 1.0456
0.9607 0.9607 0.9643 0.9643 0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2940.80132214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51326672
PAW double counting = 5746.01547261 -5684.60040466
entropy T*S EENTRO = 0.02650667
eigenvalues EBANDS = -559.26984172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21840270 eV
energy without entropy = -90.24490937 energy(sigma->0) = -90.22723826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.7494227E-04 (-0.1200120E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0559982 magnetization
Broyden mixing:
rms(total) = 0.17113E-03 rms(broyden)= 0.17101E-03
rms(prec ) = 0.23242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9378
7.7591 4.6811 2.7824 2.3347 2.3347 1.5638 0.9941 0.9941 1.0260 1.0260
0.9788 0.9788 1.0026 1.0026 0.8776 0.6681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2940.79497173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51322319
PAW double counting = 5745.43054829 -5684.01535784
entropy T*S EENTRO = 0.02650935
eigenvalues EBANDS = -559.27634874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21847764 eV
energy without entropy = -90.24498700 energy(sigma->0) = -90.22731409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2929127E-05 (-0.1038842E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0559982 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.26276864
-Hartree energ DENC = -2940.79352916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51319387
PAW double counting = 5745.49028903 -5684.07505925
entropy T*S EENTRO = 0.02650798
eigenvalues EBANDS = -559.27780288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21848057 eV
energy without entropy = -90.24498856 energy(sigma->0) = -90.22731657
--------------------------------------------------------------------------------------------------------
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 -79.6396 2 -79.6226 3 -79.5766 4 -79.5099 5 -93.0654
6 -93.0696 7 -92.8752 8 -92.7098 9 -39.5997 10 -39.6264
11 -39.6037 12 -39.6614 13 -39.5235 14 -39.3730 15 -39.4679
16 -39.5568 17 -39.5907 18 -44.0217
E-fermi : -5.7037 XC(G=0): -2.6473 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1935 2.00000
2 -23.9130 2.00000
3 -23.5924 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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-16.752 20.555 0.050 0.026 -0.008 -0.063 -0.033 0.010
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total augmentation occupancy for first ion, spin component: 1
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-0.009 -0.004 0.067 -0.082 0.402 0.019 -0.023 0.074
------------------------ 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 98.71815 1095.95205 -227.40955 -31.21128 -146.16184 -640.78238
Hartree 855.61039 1496.01862 589.15421 -15.86628 -82.76836 -469.33471
E(xc) -204.36151 -203.46645 -204.51256 -0.08225 -0.24133 -0.36293
Local -1542.36416 -3137.39164 -953.11647 39.06626 217.51080 1100.86429
n-local 15.25402 15.59270 16.66478 -0.50987 -0.00040 0.67911
augment 7.95537 6.29711 7.91030 0.61392 0.61105 0.17652
Kinetic 758.52339 716.55371 761.42447 8.23892 10.53963 8.20029
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1312915 -2.9108424 -2.3517719 0.2494326 -0.5104514 -0.5598028
in kB -5.0168842 -4.6636857 -3.7679556 0.3996353 -0.8178337 -0.8969034
external PRESSURE = -4.4828418 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
-----------------------------------------------------------------------------------------------
-.479E+02 0.178E+03 0.671E+02 0.505E+02 -.194E+03 -.755E+02 -.242E+01 0.161E+02 0.844E+01 0.205E-03 -.759E-03 -.739E-04
-.513E+02 -.520E+02 0.104E+03 0.365E+02 0.502E+02 -.107E+03 0.150E+02 0.196E+01 0.371E+01 0.287E-03 0.337E-03 0.235E-04
0.631E+02 0.821E+02 -.166E+03 -.583E+02 -.881E+02 0.181E+03 -.488E+01 0.558E+01 -.151E+02 -.124E-03 -.414E-03 0.549E-03
0.508E+02 -.134E+03 0.330E+02 -.214E+02 0.118E+03 -.436E+02 -.293E+02 0.154E+02 0.106E+02 0.515E-03 -.140E-03 0.323E-03
0.984E+02 0.150E+03 -.131E+01 -.101E+03 -.152E+03 0.701E+00 0.232E+01 0.282E+01 0.636E+00 -.237E-03 0.382E-03 0.770E-03
-.163E+03 0.638E+02 0.381E+02 0.167E+03 -.648E+02 -.389E+02 -.406E+01 0.905E+00 0.701E+00 0.262E-03 0.469E-04 -.101E-03
0.954E+02 -.696E+02 -.155E+03 -.961E+02 0.718E+02 0.157E+03 0.705E+00 -.211E+01 -.168E+01 0.316E-03 -.956E-03 -.412E-04
-.551E+02 -.145E+03 0.494E+02 0.560E+02 0.149E+03 -.501E+02 -.133E+01 -.372E+01 0.793E+00 -.434E-04 0.462E-04 0.781E-04
0.498E+01 0.443E+02 -.252E+02 -.473E+01 -.469E+02 0.269E+02 -.266E+00 0.267E+01 -.169E+01 -.362E-04 -.511E-04 0.170E-04
0.420E+02 0.193E+02 0.297E+02 -.445E+02 -.194E+02 -.318E+02 0.231E+01 0.240E+00 0.216E+01 -.403E-04 -.471E-04 0.227E-04
-.303E+02 0.221E+02 0.405E+02 0.316E+02 -.234E+02 -.433E+02 -.128E+01 0.119E+01 0.268E+01 0.613E-04 -.911E-04 0.218E-04
-.446E+02 0.737E+01 -.270E+02 0.468E+02 -.730E+01 0.294E+02 -.218E+01 0.217E-01 -.226E+01 0.489E-04 -.434E-04 -.446E-04
0.471E+02 -.906E+01 -.208E+02 -.501E+02 0.925E+01 0.214E+02 0.306E+01 -.224E+00 -.546E+00 -.369E-04 -.542E-04 0.302E-04
-.145E+02 -.201E+02 -.468E+02 0.163E+02 0.211E+02 0.494E+02 -.187E+01 -.967E+00 -.243E+01 0.181E-04 -.169E-04 -.278E-05
0.176E+02 -.365E+02 0.130E+02 -.197E+02 0.377E+02 -.128E+02 0.251E+01 -.143E+01 -.365E+00 0.945E-04 0.850E-04 0.267E-04
-.181E+02 -.199E+02 0.384E+02 0.192E+02 0.205E+02 -.411E+02 -.103E+01 -.651E+00 0.281E+01 -.101E-04 0.819E-04 0.593E-04
-.315E+02 -.261E+02 -.202E+02 0.334E+02 0.271E+02 0.222E+02 -.187E+01 -.106E+01 -.214E+01 -.108E-03 0.409E-04 -.661E-04
0.574E+02 -.842E+02 0.400E+02 -.616E+02 0.909E+02 -.437E+02 0.400E+01 -.659E+01 0.369E+01 0.735E-05 0.128E-03 -.501E-06
-----------------------------------------------------------------------------------------------
0.206E+02 -.302E+02 -.998E+01 0.711E-14 -.284E-13 0.711E-14 -.206E+02 0.302E+02 0.998E+01 0.118E-02 -.142E-02 0.159E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64428 2.47481 4.86667 0.141356 0.166480 0.039908
5.35567 4.96699 4.12224 0.110361 0.153582 -0.012230
3.02206 3.54275 6.77643 -0.072002 -0.459052 -0.026044
3.00725 5.91541 5.71334 0.090790 0.027966 -0.104916
3.25387 2.30534 5.72755 0.121926 -0.031108 0.026562
5.88869 3.45436 4.43040 -0.063319 -0.087256 -0.056767
2.58277 5.09218 7.06578 -0.005777 0.067584 0.044989
5.54957 6.59991 3.98941 -0.359752 0.310811 0.085868
3.37284 1.05071 6.51992 -0.016964 0.036091 0.022728
2.15815 2.19962 4.72933 -0.141338 0.069363 0.024598
6.47893 2.89952 3.18975 -0.000094 -0.082132 -0.118385
6.91735 3.45719 5.50892 -0.043119 0.087681 0.094235
1.11610 5.20197 7.32936 0.064736 -0.030158 0.043034
3.42760 5.54188 8.19734 -0.097075 0.033360 0.147464
4.23534 7.34001 4.15945 0.465621 -0.242429 -0.210506
6.06755 6.91249 2.61999 0.071848 -0.042518 0.090182
6.48752 7.11424 5.04467 -0.032664 -0.114246 -0.139851
2.53533 6.65579 5.32003 -0.234533 0.135980 0.049131
-----------------------------------------------------------------------------------
total drift: 0.023413 -0.003050 0.001564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2184805718 eV
energy without entropy= -90.2449885564 energy(sigma->0) = -90.22731657
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.973 0.005 4.214
2 1.232 2.978 0.005 4.215
3 1.234 2.983 0.005 4.221
4 1.240 2.971 0.010 4.221
5 0.670 0.956 0.308 1.934
6 0.669 0.960 0.312 1.941
7 0.674 0.968 0.310 1.952
8 0.683 0.962 0.200 1.844
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.154
15 0.149 0.001 0.000 0.149
16 0.150 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.76 1.15 26.07
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.090
User time (sec): 160.290
System time (sec): 0.800
Elapsed time (sec): 161.265
Maximum memory used (kb): 892100.
Average memory used (kb): N/A
Minor page faults: 95034
Major page faults: 0
Voluntary context switches: 2474