iterations/neb0_image09_iter142_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 03:06:28
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 0.472 0.216 0.494- 5 1.64 6 1.64
2 0.565 0.453 0.400- 6 1.64 8 1.64
3 0.326 0.351 0.678- 7 1.65 5 1.65
4 0.373 0.580 0.542- 7 1.64 8 1.65
5 0.334 0.216 0.584- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.298 0.513 0.672- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.509 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.337 0.098 0.674- 5 1.49
10 0.218 0.212 0.491- 5 1.49
11 0.659 0.230 0.326- 6 1.48
12 0.703 0.305 0.556- 6 1.49
13 0.153 0.540 0.657- 7 1.49
14 0.354 0.571 0.797- 7 1.49
15 0.321 0.893 0.419- 18 0.76
16 0.473 0.677 0.332- 8 1.48
17 0.613 0.665 0.535- 8 1.49
18 0.297 0.853 0.479- 15 0.76
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)
0.472007200 0.215869200 0.494392050
0.565249850 0.452736400 0.400196740
0.325655740 0.351087700 0.677808100
0.372562990 0.580330330 0.541990930
0.334399210 0.215918140 0.583746050
0.604358850 0.299417290 0.444294750
0.298400710 0.513312830 0.671957200
0.509025160 0.598390160 0.451767520
0.337240700 0.097878520 0.673851940
0.217754950 0.212050930 0.490772470
0.659264350 0.229734840 0.325565440
0.702907130 0.305435920 0.555648880
0.152925170 0.540375600 0.656677940
0.353952130 0.571485320 0.797003790
0.321489620 0.893177820 0.419027500
0.473391490 0.677482090 0.332016250
0.612931500 0.664589830 0.535117950
0.296569390 0.853245040 0.479222370
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)
0.47200720 0.21586920 0.49439205
0.56524985 0.45273640 0.40019674
0.32565574 0.35108770 0.67780810
0.37256299 0.58033033 0.54199093
0.33439921 0.21591814 0.58374605
0.60435885 0.29941729 0.44429475
0.29840071 0.51331283 0.67195720
0.50902516 0.59839016 0.45176752
0.33724070 0.09787852 0.67385194
0.21775495 0.21205093 0.49077247
0.65926435 0.22973484 0.32556544
0.70290713 0.30543592 0.55564888
0.15292517 0.54037560 0.65667794
0.35395213 0.57148532 0.79700379
0.32148962 0.89317782 0.41902750
0.47339149 0.67748209 0.33201625
0.61293150 0.66458983 0.53511795
0.29656939 0.85324504 0.47922237
position of ions in cartesian coordinates (Angst):
4.72007200 2.15869200 4.94392050
5.65249850 4.52736400 4.00196740
3.25655740 3.51087700 6.77808100
3.72562990 5.80330330 5.41990930
3.34399210 2.15918140 5.83746050
6.04358850 2.99417290 4.44294750
2.98400710 5.13312830 6.71957200
5.09025160 5.98390160 4.51767520
3.37240700 0.97878520 6.73851940
2.17754950 2.12050930 4.90772470
6.59264350 2.29734840 3.25565440
7.02907130 3.05435920 5.55648880
1.52925170 5.40375600 6.56677940
3.53952130 5.71485320 7.97003790
3.21489620 8.93177820 4.19027500
4.73391490 6.77482090 3.32016250
6.12931500 6.64589830 5.35117950
2.96569390 8.53245040 4.79222370
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4061 (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) : 0.3744032E+03 (-0.1428059E+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 = 1072.88709504
-Hartree energ DENC = -2864.37615521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07094228
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01967705
eigenvalues EBANDS = -266.92314501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.40323214 eV
energy without entropy = 374.38355510 energy(sigma->0) = 374.39667313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3720077E+03 (-0.3597927E+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 = 1072.88709504
-Hartree energ DENC = -2864.37615521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07094228
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00368807
eigenvalues EBANDS = -638.91483557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.39555260 eV
energy without entropy = 2.39186453 energy(sigma->0) = 2.39432324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9909320E+02 (-0.9875653E+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 = 1072.88709504
-Hartree energ DENC = -2864.37615521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07094228
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01461059
eigenvalues EBANDS = -738.01896158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69765089 eV
energy without entropy = -96.71226148 energy(sigma->0) = -96.70252108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4528436E+01 (-0.4518505E+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 = 1072.88709504
-Hartree energ DENC = -2864.37615521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07094228
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01870623
eigenvalues EBANDS = -742.55149280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22608646 eV
energy without entropy = -101.24479270 energy(sigma->0) = -101.23232187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8946376E-01 (-0.8942380E-01)
number of electron 49.9999952 magnetization
augmentation part 2.6985151 magnetization
Broyden mixing:
rms(total) = 0.22685E+01 rms(broyden)= 0.22676E+01
rms(prec ) = 0.27714E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -2864.37615521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07094228
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01835879
eigenvalues EBANDS = -742.64060911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31555022 eV
energy without entropy = -101.33390901 energy(sigma->0) = -101.32166982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8648910E+01 (-0.3088597E+01)
number of electron 49.9999958 magnetization
augmentation part 2.1302257 magnetization
Broyden mixing:
rms(total) = 0.11897E+01 rms(broyden)= 0.11894E+01
rms(prec ) = 0.13217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -2966.31318079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90037961
PAW double counting = 3157.64874377 -3096.04030998
entropy T*S EENTRO = 0.01752676
eigenvalues EBANDS = -637.40204550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66663989 eV
energy without entropy = -92.68416665 energy(sigma->0) = -92.67248214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8631280E+00 (-0.1706672E+00)
number of electron 49.9999959 magnetization
augmentation part 2.0442911 magnetization
Broyden mixing:
rms(total) = 0.47980E+00 rms(broyden)= 0.47974E+00
rms(prec ) = 0.58361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.1139 1.4408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -2992.67773938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07550104
PAW double counting = 4875.75565304 -4814.27295631
entropy T*S EENTRO = 0.01549719
eigenvalues EBANDS = -612.22171369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80351188 eV
energy without entropy = -91.81900907 energy(sigma->0) = -91.80867761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3761125E+00 (-0.5458717E-01)
number of electron 49.9999959 magnetization
augmentation part 2.0633822 magnetization
Broyden mixing:
rms(total) = 0.16240E+00 rms(broyden)= 0.16239E+00
rms(prec ) = 0.22153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1938 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -3008.32992779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37882650
PAW double counting = 5649.51862356 -5588.04708325
entropy T*S EENTRO = 0.01425016
eigenvalues EBANDS = -597.48433477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42739934 eV
energy without entropy = -91.44164950 energy(sigma->0) = -91.43214939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8169078E-01 (-0.1305471E-01)
number of electron 49.9999959 magnetization
augmentation part 2.0654281 magnetization
Broyden mixing:
rms(total) = 0.42225E-01 rms(broyden)= 0.42204E-01
rms(prec ) = 0.85448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
2.4366 1.0964 1.0964 1.6752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -3024.09007824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38019154
PAW double counting = 5950.70114966 -5889.28286525
entropy T*S EENTRO = 0.01421223
eigenvalues EBANDS = -582.59056473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34570856 eV
energy without entropy = -91.35992079 energy(sigma->0) = -91.35044597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8608164E-02 (-0.4408890E-02)
number of electron 49.9999959 magnetization
augmentation part 2.0549653 magnetization
Broyden mixing:
rms(total) = 0.29935E-01 rms(broyden)= 0.29923E-01
rms(prec ) = 0.53117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
2.4820 2.4820 0.9500 1.1593 1.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -3033.91238324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76559007
PAW double counting = 5964.69783431 -5903.29411480
entropy T*S EENTRO = 0.01455349
eigenvalues EBANDS = -573.13082646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33710040 eV
energy without entropy = -91.35165389 energy(sigma->0) = -91.34195156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4376021E-02 (-0.1190381E-02)
number of electron 49.9999959 magnetization
augmentation part 2.0618509 magnetization
Broyden mixing:
rms(total) = 0.13669E-01 rms(broyden)= 0.13661E-01
rms(prec ) = 0.29550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6652
2.8103 1.9500 1.9500 0.9547 1.1630 1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -3035.24624799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67823422
PAW double counting = 5884.85680462 -5823.40700873
entropy T*S EENTRO = 0.01450817
eigenvalues EBANDS = -571.76001294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34147642 eV
energy without entropy = -91.35598459 energy(sigma->0) = -91.34631247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3118383E-02 (-0.2943794E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0621071 magnetization
Broyden mixing:
rms(total) = 0.10385E-01 rms(broyden)= 0.10384E-01
rms(prec ) = 0.18741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7720
3.5864 2.5551 1.9869 0.9949 0.9949 1.1429 1.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -3038.31922678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78005028
PAW double counting = 5902.59649916 -5841.14383611
entropy T*S EENTRO = 0.01445667
eigenvalues EBANDS = -568.79478426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34459480 eV
energy without entropy = -91.35905147 energy(sigma->0) = -91.34941369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3603748E-02 (-0.1066393E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0605582 magnetization
Broyden mixing:
rms(total) = 0.47728E-02 rms(broyden)= 0.47713E-02
rms(prec ) = 0.92720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8473
4.2495 2.5275 2.1637 1.4704 0.9435 1.0752 1.1743 1.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -3039.76546587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78557882
PAW double counting = 5898.51367738 -5837.06010438
entropy T*S EENTRO = 0.01449476
eigenvalues EBANDS = -567.35862549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34819855 eV
energy without entropy = -91.36269331 energy(sigma->0) = -91.35303013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3543825E-02 (-0.8736093E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0594661 magnetization
Broyden mixing:
rms(total) = 0.39331E-02 rms(broyden)= 0.39301E-02
rms(prec ) = 0.61338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8761
5.3048 2.6282 2.3211 1.4562 0.9063 1.0604 1.0604 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -3040.51557105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79816548
PAW double counting = 5907.67218532 -5846.22151548
entropy T*S EENTRO = 0.01455042
eigenvalues EBANDS = -566.62180329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35174237 eV
energy without entropy = -91.36629280 energy(sigma->0) = -91.35659251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1114563E-02 (-0.1431687E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0591147 magnetization
Broyden mixing:
rms(total) = 0.36016E-02 rms(broyden)= 0.36012E-02
rms(prec ) = 0.50959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9507
6.0976 2.7903 2.3440 1.8321 1.1885 1.1885 0.9319 0.9319 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -3040.68143665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80228065
PAW double counting = 5909.28762636 -5847.83783049
entropy T*S EENTRO = 0.01452255
eigenvalues EBANDS = -566.46026560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35285694 eV
energy without entropy = -91.36737949 energy(sigma->0) = -91.35769779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1429325E-02 (-0.3519475E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0601992 magnetization
Broyden mixing:
rms(total) = 0.17876E-02 rms(broyden)= 0.17848E-02
rms(prec ) = 0.26320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0176
6.9189 3.2283 2.5637 1.9959 1.1568 1.1568 1.2380 0.9468 0.9468 1.0209
1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -3040.54514977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78908104
PAW double counting = 5903.04136158 -5841.58898837
entropy T*S EENTRO = 0.01449011
eigenvalues EBANDS = -566.58732708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35428626 eV
energy without entropy = -91.36877637 energy(sigma->0) = -91.35911630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4543606E-03 (-0.7077360E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0604218 magnetization
Broyden mixing:
rms(total) = 0.13439E-02 rms(broyden)= 0.13434E-02
rms(prec ) = 0.17573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9846
7.0119 3.3343 2.5253 2.2523 1.5019 1.0461 1.0461 1.1164 1.1164 0.9129
0.9757 0.9757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -3040.52944257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78706416
PAW double counting = 5903.05957571 -5841.60726536
entropy T*S EENTRO = 0.01450806
eigenvalues EBANDS = -566.60142686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35474062 eV
energy without entropy = -91.36924868 energy(sigma->0) = -91.35957664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2526884E-03 (-0.4856665E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0602554 magnetization
Broyden mixing:
rms(total) = 0.96159E-03 rms(broyden)= 0.96102E-03
rms(prec ) = 0.12031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0240
7.3162 4.0385 2.5860 2.4397 1.7518 1.1522 1.1522 1.0614 1.0614 0.9193
0.9193 0.9570 0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -3040.50128142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78571484
PAW double counting = 5902.88624186 -5841.43407199
entropy T*S EENTRO = 0.01451412
eigenvalues EBANDS = -566.62835696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35499331 eV
energy without entropy = -91.36950744 energy(sigma->0) = -91.35983135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7489507E-04 (-0.8456308E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0600889 magnetization
Broyden mixing:
rms(total) = 0.52451E-03 rms(broyden)= 0.52437E-03
rms(prec ) = 0.68304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0141
7.5587 4.2670 2.7211 2.4163 1.8906 1.0038 1.0038 1.1370 1.1370 0.9439
0.9818 0.9818 1.0772 1.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -3040.51265739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78678811
PAW double counting = 5903.73439583 -5842.28257461
entropy T*S EENTRO = 0.01451270
eigenvalues EBANDS = -566.61777908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35506821 eV
energy without entropy = -91.36958091 energy(sigma->0) = -91.35990577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3279172E-04 (-0.6935440E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0600044 magnetization
Broyden mixing:
rms(total) = 0.17088E-03 rms(broyden)= 0.17030E-03
rms(prec ) = 0.25433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0461
7.8085 4.6432 2.6851 2.6851 1.8705 1.8705 1.0099 1.0099 1.1107 1.1107
0.9478 0.9478 0.9106 1.0407 1.0407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -3040.51824800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78741297
PAW double counting = 5903.95917950 -5842.50740894
entropy T*S EENTRO = 0.01450850
eigenvalues EBANDS = -566.61279126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35510100 eV
energy without entropy = -91.36960949 energy(sigma->0) = -91.35993716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.2199956E-04 (-0.3752431E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0600296 magnetization
Broyden mixing:
rms(total) = 0.20151E-03 rms(broyden)= 0.20142E-03
rms(prec ) = 0.25356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0289
7.9245 4.8329 2.7578 2.7578 2.2415 1.7846 1.0071 1.0071 1.1384 1.1384
1.0326 1.0326 0.9182 0.9182 0.9857 0.9857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -3040.51110642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78702810
PAW double counting = 5903.90889107 -5842.45702867
entropy T*S EENTRO = 0.01450665
eigenvalues EBANDS = -566.61965996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35512300 eV
energy without entropy = -91.36962965 energy(sigma->0) = -91.35995855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.4525804E-05 (-0.8178116E-07)
number of electron 49.9999959 magnetization
augmentation part 2.0600296 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.88709504
-Hartree energ DENC = -3040.51269895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78714572
PAW double counting = 5903.95524680 -5842.50335861
entropy T*S EENTRO = 0.01450701
eigenvalues EBANDS = -566.61821573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35512752 eV
energy without entropy = -91.36963453 energy(sigma->0) = -91.35996319
--------------------------------------------------------------------------------------------------------
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 -79.6955 2 -79.7203 3 -79.7204 4 -79.7410 5 -93.1419
6 -93.1300 7 -93.1524 8 -93.1484 9 -39.6741 10 -39.6489
11 -39.6991 12 -39.6379 13 -39.6919 14 -39.6943 15 -40.3303
16 -39.7123 17 -39.6872 18 -40.3379
E-fermi : -5.7244 XC(G=0): -2.5981 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3231 2.00000
2 -23.7996 2.00000
3 -23.7966 2.00000
4 -23.2499 2.00000
5 -14.2876 2.00000
6 -13.0979 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
13.681 -16.764 -0.040 -0.019 0.003 0.050 0.024 -0.004
-16.764 20.570 0.051 0.024 -0.004 -0.064 -0.031 0.005
-0.040 0.051 -10.248 0.014 -0.037 12.659 -0.018 0.050
-0.019 0.024 0.014 -10.255 0.065 -0.018 12.668 -0.087
0.003 -0.004 -0.037 0.065 -10.346 0.050 -0.087 12.790
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0.024 -0.031 -0.018 12.668 -0.087 0.024 -15.568 0.117
-0.004 0.005 0.050 -0.087 12.790 -0.067 0.117 -15.732
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.139 0.066 -0.011 0.056 0.027 -0.004
0.576 0.140 0.130 0.062 -0.010 0.026 0.012 -0.002
0.139 0.130 2.263 -0.030 0.074 0.278 -0.019 0.051
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-0.004 -0.002 0.051 -0.089 0.412 0.015 -0.025 0.077
------------------------ 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 94.15657 1230.57209 -251.84369 -54.21191 -53.45095 -735.55921
Hartree 800.28465 1683.07040 557.15601 -43.32508 -33.82354 -475.10788
E(xc) -204.58090 -204.00933 -204.70605 0.00116 -0.11169 -0.66912
Local -1474.60162 -3473.43539 -891.43278 98.12159 83.06779 1184.98981
n-local 15.18395 14.63538 15.10694 -0.26354 0.30697 0.99577
augment 7.62987 6.95561 7.89196 0.02469 0.06844 0.79390
Kinetic 751.46271 731.87245 757.28267 -0.45701 3.94159 24.45929
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9317098 -2.8057365 -3.0118882 -0.1100902 -0.0013940 -0.0974408
in kB -4.6971190 -4.4952874 -4.8255790 -0.1763840 -0.0022334 -0.1561174
external PRESSURE = -4.6726618 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.185E+03 0.581E+02 0.368E+02 -.201E+03 -.659E+02 -.118E+01 0.163E+02 0.780E+01 0.917E-04 0.183E-03 0.241E-03
-.122E+03 -.434E+02 0.168E+03 0.125E+03 0.449E+02 -.187E+03 -.326E+01 -.154E+01 0.190E+02 0.177E-03 0.226E-03 -.352E-03
0.764E+02 0.574E+02 -.192E+03 -.726E+02 -.629E+02 0.211E+03 -.377E+01 0.548E+01 -.195E+02 -.490E-04 -.191E-04 0.628E-03
0.903E+02 -.156E+03 0.169E+02 -.102E+03 0.166E+03 -.252E+02 0.122E+02 -.971E+01 0.817E+01 0.309E-04 0.240E-03 0.677E-04
0.114E+03 0.140E+03 -.204E+02 -.117E+03 -.142E+03 0.203E+02 0.240E+01 0.237E+01 0.168E+00 -.752E-03 0.368E-03 0.874E-03
-.166E+03 0.790E+02 0.408E+02 0.170E+03 -.801E+02 -.406E+02 -.348E+01 0.104E+01 -.182E+00 0.612E-03 0.752E-03 -.343E-03
0.109E+03 -.898E+02 -.131E+03 -.111E+03 0.915E+02 0.133E+03 0.163E+01 -.179E+01 -.203E+01 0.138E-03 -.404E-03 0.886E-04
-.774E+02 -.154E+03 0.578E+02 0.790E+02 0.157E+03 -.584E+02 -.174E+01 -.314E+01 0.677E+00 0.968E-05 -.213E-03 -.663E-04
0.870E+01 0.409E+02 -.310E+02 -.864E+01 -.434E+02 0.330E+02 -.668E-01 0.256E+01 -.194E+01 -.591E-04 -.277E-04 0.600E-04
0.456E+02 0.158E+02 0.260E+02 -.480E+02 -.159E+02 -.279E+02 0.246E+01 0.937E-01 0.196E+01 -.606E-04 0.885E-06 0.464E-04
-.297E+02 0.261E+02 0.392E+02 0.309E+02 -.276E+02 -.418E+02 -.120E+01 0.152E+01 0.259E+01 0.534E-04 0.104E-04 -.606E-04
-.458E+02 0.768E+01 -.284E+02 0.479E+02 -.757E+01 0.308E+02 -.210E+01 -.123E+00 -.236E+01 0.531E-04 0.420E-04 0.215E-04
0.511E+02 -.157E+02 -.827E+01 -.542E+02 0.163E+02 0.797E+01 0.311E+01 -.586E+00 0.338E+00 0.744E-05 -.195E-04 0.519E-04
-.556E+01 -.244E+02 -.485E+02 0.674E+01 0.256E+02 0.512E+02 -.120E+01 -.124E+01 -.268E+01 -.535E-06 -.440E-05 0.230E-04
0.296E+01 -.129E+02 0.256E+02 -.152E+01 0.152E+02 -.291E+02 -.158E+01 -.253E+01 0.385E+01 0.169E-04 -.344E-04 0.549E-04
0.248E+01 -.325E+02 0.426E+02 -.326E+01 0.342E+02 -.453E+02 0.798E+00 -.174E+01 0.264E+01 0.238E-04 0.134E-04 -.127E-04
-.395E+02 -.325E+02 -.190E+02 0.418E+02 0.339E+02 0.208E+02 -.221E+01 -.142E+01 -.177E+01 -.335E-04 -.325E-05 -.101E-04
0.186E+02 0.822E+00 -.992E+01 -.201E+02 -.315E+01 0.134E+02 0.160E+01 0.256E+01 -.383E+01 0.531E-04 0.249E-04 -.882E-05
-----------------------------------------------------------------------------------------------
-.248E+01 -.817E+01 -.129E+02 -.142E-13 -.320E-13 -.355E-14 0.245E+01 0.815E+01 0.129E+02 0.313E-03 0.114E-02 0.130E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72007 2.15869 4.94392 0.046559 0.025953 -0.049787
5.65250 4.52736 4.00197 -0.038000 0.030842 -0.009787
3.25656 3.51088 6.77808 -0.020244 -0.029894 -0.028634
3.72563 5.80330 5.41991 0.078799 0.026848 -0.115191
3.34399 2.15918 5.83746 -0.048319 -0.005741 0.039476
6.04359 2.99417 4.44295 -0.018487 -0.078736 0.028171
2.98401 5.13313 6.71957 -0.029818 -0.021118 0.044599
5.09025 5.98390 4.51768 -0.070270 -0.053104 0.059709
3.37241 0.97879 6.73852 -0.004101 0.030245 0.011824
2.17755 2.12051 4.90772 0.033713 0.002953 0.022137
6.59264 2.29735 3.25565 -0.000301 0.002049 -0.035643
7.02907 3.05436 5.55649 0.036412 -0.009178 0.039125
1.52925 5.40376 6.56678 -0.000179 -0.022945 0.029165
3.53952 5.71485 7.97004 -0.012969 -0.003677 0.016410
3.21490 8.93178 4.19027 -0.146230 -0.190820 0.333075
4.73391 6.77482 3.32016 0.014479 0.030406 -0.062621
6.12932 6.64590 5.35118 0.052811 0.024862 0.013528
2.96569 8.53245 4.79222 0.126145 0.241056 -0.335556
-----------------------------------------------------------------------------------
total drift: -0.029297 -0.018302 0.004842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3551275227 eV
energy without entropy= -91.3696345322 energy(sigma->0) = -91.35996319
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.236 2.973 0.005 4.215
3 1.237 2.969 0.005 4.211
4 1.235 2.977 0.005 4.217
5 0.672 0.955 0.304 1.931
6 0.672 0.958 0.307 1.937
7 0.673 0.958 0.307 1.938
8 0.673 0.957 0.305 1.935
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.155 0.001 0.000 0.156
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.258
User time (sec): 158.258
System time (sec): 1.000
Elapsed time (sec): 159.848
Maximum memory used (kb): 885008.
Average memory used (kb): N/A
Minor page faults: 185012
Major page faults: 0
Voluntary context switches: 6541