iterations/neb0_image07_iter131_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 02:35:29
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 0.470 0.228 0.492- 5 1.64 6 1.65
2 0.577 0.466 0.410- 8 1.64 6 1.65
3 0.320 0.352 0.680- 7 1.65 5 1.65
4 0.364 0.574 0.529- 7 1.64 8 1.65
5 0.330 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.309 0.448- 11 1.49 12 1.50 1 1.65 2 1.65
7 0.297 0.515 0.668- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.503 0.608 0.448- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.331 0.099 0.661- 5 1.48
10 0.215 0.222 0.484- 5 1.49
11 0.659 0.240 0.326- 6 1.49
12 0.705 0.309 0.562- 6 1.50
13 0.151 0.543 0.662- 7 1.49
14 0.362 0.578 0.787- 7 1.49
15 0.348 0.844 0.447- 18 0.76
16 0.467 0.676 0.322- 8 1.48
17 0.592 0.692 0.533- 8 1.49
18 0.315 0.795 0.495- 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)
0.469573010 0.228056100 0.491827570
0.577305210 0.466322640 0.409974170
0.320219700 0.352079240 0.679511880
0.363591080 0.573668890 0.529420890
0.329817460 0.222046300 0.578123190
0.606242250 0.308751570 0.448291770
0.297123920 0.514820260 0.667584080
0.502739100 0.607716910 0.448142150
0.330859780 0.099260110 0.660637610
0.214886840 0.222189140 0.483623890
0.658578860 0.240292080 0.326223090
0.704726390 0.308868760 0.561691140
0.150855930 0.543014450 0.661645620
0.361608810 0.578033120 0.786558300
0.348174530 0.843909150 0.447347550
0.466697430 0.675920510 0.322406080
0.591743660 0.692470530 0.533165240
0.315342150 0.795098150 0.494883710
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)
0.46957301 0.22805610 0.49182757
0.57730521 0.46632264 0.40997417
0.32021970 0.35207924 0.67951188
0.36359108 0.57366889 0.52942089
0.32981746 0.22204630 0.57812319
0.60624225 0.30875157 0.44829177
0.29712392 0.51482026 0.66758408
0.50273910 0.60771691 0.44814215
0.33085978 0.09926011 0.66063761
0.21488684 0.22218914 0.48362389
0.65857886 0.24029208 0.32622309
0.70472639 0.30886876 0.56169114
0.15085593 0.54301445 0.66164562
0.36160881 0.57803312 0.78655830
0.34817453 0.84390915 0.44734755
0.46669743 0.67592051 0.32240608
0.59174366 0.69247053 0.53316524
0.31534215 0.79509815 0.49488371
position of ions in cartesian coordinates (Angst):
4.69573010 2.28056100 4.91827570
5.77305210 4.66322640 4.09974170
3.20219700 3.52079240 6.79511880
3.63591080 5.73668890 5.29420890
3.29817460 2.22046300 5.78123190
6.06242250 3.08751570 4.48291770
2.97123920 5.14820260 6.67584080
5.02739100 6.07716910 4.48142150
3.30859780 0.99260110 6.60637610
2.14886840 2.22189140 4.83623890
6.58578860 2.40292080 3.26223090
7.04726390 3.08868760 5.61691140
1.50855930 5.43014450 6.61645620
3.61608810 5.78033120 7.86558300
3.48174530 8.43909150 4.47347550
4.66697430 6.75920510 3.22406080
5.91743660 6.92470530 5.33165240
3.15342150 7.95098150 4.94883710
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1351
Maximum index for augmentation-charges 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3756253E+03 (-0.1427584E+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 = 1100.64184089
-Hartree energ DENC = -2892.40854805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21563966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01175029
eigenvalues EBANDS = -265.53674105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.62525916 eV
energy without entropy = 375.63700945 energy(sigma->0) = 375.62917592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721643E+03 (-0.3595526E+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 = 1100.64184089
-Hartree energ DENC = -2892.40854805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21563966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00700555
eigenvalues EBANDS = -637.71977219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.46098385 eV
energy without entropy = 3.45397831 energy(sigma->0) = 3.45864867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1000404E+03 (-0.9972033E+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 = 1100.64184089
-Hartree energ DENC = -2892.40854805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21563966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01558169
eigenvalues EBANDS = -737.76870748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.57937529 eV
energy without entropy = -96.59495698 energy(sigma->0) = -96.58456919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4423757E+01 (-0.4410832E+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 = 1100.64184089
-Hartree energ DENC = -2892.40854805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21563966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02013444
eigenvalues EBANDS = -742.19701734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00313240 eV
energy without entropy = -101.02326685 energy(sigma->0) = -101.00984388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8752222E-01 (-0.8748761E-01)
number of electron 50.0000138 magnetization
augmentation part 2.6960193 magnetization
Broyden mixing:
rms(total) = 0.22599E+01 rms(broyden)= 0.22590E+01
rms(prec ) = 0.27613E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -2892.40854805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21563966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01975036
eigenvalues EBANDS = -742.28415548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09065462 eV
energy without entropy = -101.11040499 energy(sigma->0) = -101.09723808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8570063E+01 (-0.3075342E+01)
number of electron 50.0000116 magnetization
augmentation part 2.1284440 magnetization
Broyden mixing:
rms(total) = 0.11828E+01 rms(broyden)= 0.11825E+01
rms(prec ) = 0.13142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
1.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -2993.87787031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98798266
PAW double counting = 3146.11620967 -3084.49602462
entropy T*S EENTRO = 0.02082445
eigenvalues EBANDS = -637.54870506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.52059113 eV
energy without entropy = -92.54141558 energy(sigma->0) = -92.52753261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8453767E+00 (-0.1658738E+00)
number of electron 50.0000113 magnetization
augmentation part 2.0421911 magnetization
Broyden mixing:
rms(total) = 0.48023E+00 rms(broyden)= 0.48017E+00
rms(prec ) = 0.58447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.1138 1.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3020.16147437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12867521
PAW double counting = 4844.26661198 -4782.76893348
entropy T*S EENTRO = 0.01906166
eigenvalues EBANDS = -612.43614748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67521440 eV
energy without entropy = -91.69427605 energy(sigma->0) = -91.68156828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3761439E+00 (-0.5481286E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0614292 magnetization
Broyden mixing:
rms(total) = 0.16310E+00 rms(broyden)= 0.16308E+00
rms(prec ) = 0.22257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.1869 1.1102 1.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3035.77480638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41538968
PAW double counting = 5602.42499313 -5540.93568929
entropy T*S EENTRO = 0.01676648
eigenvalues EBANDS = -597.72271624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29907053 eV
energy without entropy = -91.31583701 energy(sigma->0) = -91.30465936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8261779E-01 (-0.1298378E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0633424 magnetization
Broyden mixing:
rms(total) = 0.42340E-01 rms(broyden)= 0.42320E-01
rms(prec ) = 0.85649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5868
2.4631 1.0949 1.0949 1.6943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3051.58176183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41082112
PAW double counting = 5898.74677908 -5837.31077702
entropy T*S EENTRO = 0.01618020
eigenvalues EBANDS = -582.77468639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21645274 eV
energy without entropy = -91.23263295 energy(sigma->0) = -91.22184614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9198004E-02 (-0.4561848E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0529936 magnetization
Broyden mixing:
rms(total) = 0.30342E-01 rms(broyden)= 0.30330E-01
rms(prec ) = 0.53030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6498
2.4891 2.4891 0.9525 1.1593 1.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3061.72355033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81205252
PAW double counting = 5914.08958926 -5852.66798379
entropy T*S EENTRO = 0.01621665
eigenvalues EBANDS = -573.01057112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20725474 eV
energy without entropy = -91.22347139 energy(sigma->0) = -91.21266029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4954893E-02 (-0.1348781E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0606188 magnetization
Broyden mixing:
rms(total) = 0.15431E-01 rms(broyden)= 0.15422E-01
rms(prec ) = 0.30279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
2.7788 2.1042 1.7659 0.9421 1.1471 1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3062.86558190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70736156
PAW double counting = 5825.43408673 -5763.96396595
entropy T*S EENTRO = 0.01623356
eigenvalues EBANDS = -571.81733573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21220963 eV
energy without entropy = -91.22844320 energy(sigma->0) = -91.21762082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2672399E-02 (-0.2753298E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0611267 magnetization
Broyden mixing:
rms(total) = 0.12583E-01 rms(broyden)= 0.12582E-01
rms(prec ) = 0.20870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7680
3.5334 2.6243 1.8742 0.9796 1.0734 1.1455 1.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3065.66036949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80128316
PAW double counting = 5845.05910431 -5783.58691036
entropy T*S EENTRO = 0.01613861
eigenvalues EBANDS = -569.12112035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21488203 eV
energy without entropy = -91.23102064 energy(sigma->0) = -91.22026157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3767746E-02 (-0.2075543E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0578131 magnetization
Broyden mixing:
rms(total) = 0.49086E-02 rms(broyden)= 0.49033E-02
rms(prec ) = 0.93297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7957
4.1382 2.4718 2.2610 0.9537 1.1387 1.1387 1.1317 1.1317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3067.45912870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82760864
PAW double counting = 5850.32062070 -5788.85100457
entropy T*S EENTRO = 0.01609965
eigenvalues EBANDS = -567.34983759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21864978 eV
energy without entropy = -91.23474943 energy(sigma->0) = -91.22401633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2549726E-02 (-0.4609588E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0574404 magnetization
Broyden mixing:
rms(total) = 0.38692E-02 rms(broyden)= 0.38682E-02
rms(prec ) = 0.63584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9557
5.5418 2.6483 2.5310 1.4861 0.9184 1.1226 1.1226 1.1151 1.1151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3068.12712226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84283687
PAW double counting = 5857.28484035 -5795.81588119
entropy T*S EENTRO = 0.01615272
eigenvalues EBANDS = -566.69901807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22119950 eV
energy without entropy = -91.23735222 energy(sigma->0) = -91.22658374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2504856E-02 (-0.2541557E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0572243 magnetization
Broyden mixing:
rms(total) = 0.34503E-02 rms(broyden)= 0.34499E-02
rms(prec ) = 0.46952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9656
6.2037 2.7956 2.3296 1.9912 1.1367 1.1367 0.9364 0.9364 1.0950 1.0950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3068.39919109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84362140
PAW double counting = 5856.84895355 -5795.38199467
entropy T*S EENTRO = 0.01616422
eigenvalues EBANDS = -566.42824986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22370436 eV
energy without entropy = -91.23986857 energy(sigma->0) = -91.22909243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9033558E-03 (-0.2490051E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0585999 magnetization
Broyden mixing:
rms(total) = 0.16473E-02 rms(broyden)= 0.16452E-02
rms(prec ) = 0.24415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0474
6.8691 3.2512 2.5625 1.9707 1.4008 1.1512 1.1512 0.9366 0.9366 1.1460
1.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3068.17285830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82590085
PAW double counting = 5848.75388965 -5787.28373176
entropy T*S EENTRO = 0.01613017
eigenvalues EBANDS = -566.64093040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22460771 eV
energy without entropy = -91.24073788 energy(sigma->0) = -91.22998444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5886724E-03 (-0.6495894E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0583883 magnetization
Broyden mixing:
rms(total) = 0.10809E-02 rms(broyden)= 0.10805E-02
rms(prec ) = 0.14041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0724
7.2202 3.8252 2.6555 2.2626 1.8253 1.1330 1.1330 1.0953 1.0953 0.9086
0.9086 0.8065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3068.20595817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82781996
PAW double counting = 5850.89643154 -5789.42702882
entropy T*S EENTRO = 0.01613245
eigenvalues EBANDS = -566.60958542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22519639 eV
energy without entropy = -91.24132884 energy(sigma->0) = -91.23057387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1837859E-03 (-0.2055180E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0582478 magnetization
Broyden mixing:
rms(total) = 0.66884E-03 rms(broyden)= 0.66875E-03
rms(prec ) = 0.85593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0246
7.3333 4.0415 2.6632 2.3462 1.8183 1.0063 1.0063 1.1100 1.1100 1.0540
1.0540 0.9295 0.8472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3068.18540494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82709832
PAW double counting = 5851.30966927 -5789.84031518
entropy T*S EENTRO = 0.01612223
eigenvalues EBANDS = -566.62954195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22538017 eV
energy without entropy = -91.24150240 energy(sigma->0) = -91.23075425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4948518E-04 (-0.9561626E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0581567 magnetization
Broyden mixing:
rms(total) = 0.37435E-03 rms(broyden)= 0.37399E-03
rms(prec ) = 0.49250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9820
7.5169 4.0812 2.6374 2.4069 1.6574 1.1818 1.1818 0.9435 1.0314 1.0314
1.0225 1.0225 1.0165 1.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3068.18129968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82697769
PAW double counting = 5851.39724413 -5789.92797464
entropy T*S EENTRO = 0.01611528
eigenvalues EBANDS = -566.63348452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22542966 eV
energy without entropy = -91.24154494 energy(sigma->0) = -91.23080142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2392899E-04 (-0.5332488E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0581985 magnetization
Broyden mixing:
rms(total) = 0.42771E-03 rms(broyden)= 0.42760E-03
rms(prec ) = 0.54376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0230
7.7680 4.4619 2.6967 2.6967 1.7734 1.7734 0.9733 0.9733 1.1412 1.1412
1.1248 1.1248 0.9237 0.9237 0.8485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3068.17008456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82628262
PAW double counting = 5851.28269461 -5789.81330035
entropy T*S EENTRO = 0.01612442
eigenvalues EBANDS = -566.64416241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22545359 eV
energy without entropy = -91.24157801 energy(sigma->0) = -91.23082839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.2604243E-04 (-0.3741449E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0581731 magnetization
Broyden mixing:
rms(total) = 0.26287E-03 rms(broyden)= 0.26283E-03
rms(prec ) = 0.33511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0107
7.9285 4.7825 2.8381 2.5876 1.9165 1.9165 1.0826 1.0826 1.0940 1.0940
1.1195 1.1195 0.9297 0.9297 0.8752 0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3068.17779411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82692949
PAW double counting = 5851.88369482 -5790.41446884
entropy T*S EENTRO = 0.01613034
eigenvalues EBANDS = -566.63696341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22547963 eV
energy without entropy = -91.24160997 energy(sigma->0) = -91.23085641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4777940E-05 (-0.2484880E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0581731 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.64184089
-Hartree energ DENC = -3068.18809884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82757586
PAW double counting = 5852.18433655 -5790.71525820
entropy T*S EENTRO = 0.01612644
eigenvalues EBANDS = -566.62715831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22548441 eV
energy without entropy = -91.24161085 energy(sigma->0) = -91.23085989
--------------------------------------------------------------------------------------------------------
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 -79.7079 2 -79.6806 3 -79.6984 4 -79.7603 5 -93.1496
6 -93.1742 7 -93.1636 8 -93.1679 9 -39.7234 10 -39.6954
11 -39.6321 12 -39.6005 13 -39.6621 14 -39.6861 15 -40.4003
16 -39.7280 17 -39.7201 18 -40.4859
E-fermi : -5.7378 XC(G=0): -2.5803 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3258 2.00000
2 -23.8101 2.00000
3 -23.7613 2.00000
4 -23.2349 2.00000
5 -14.2689 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.767 20.575 0.046 0.027 -0.003 -0.058 -0.034 0.003
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-0.021 0.027 0.013 -10.253 0.061 -0.018 12.666 -0.081
0.002 -0.003 -0.040 0.061 -10.354 0.054 -0.081 12.801
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0.026 -0.034 -0.018 12.666 -0.081 0.024 -15.566 0.109
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total augmentation occupancy for first ion, spin component: 1
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0.124 0.117 2.257 -0.027 0.077 0.275 -0.018 0.055
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-0.003 -0.001 0.055 -0.083 0.418 0.016 -0.023 0.079
------------------------ 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 177.82655 1220.34675 -297.53350 -55.58724 -92.01964 -723.73113
Hartree 867.76946 1672.48857 527.91294 -49.98904 -59.70684 -471.48959
E(xc) -204.49731 -203.92903 -204.77842 -0.01306 -0.13856 -0.66352
Local -1623.53884 -3452.67881 -818.52782 107.67370 146.20510 1170.51465
n-local 14.54820 14.92147 14.92813 0.22370 0.34732 1.14418
augment 7.60861 6.91096 7.92247 -0.10269 0.12316 0.71685
Kinetic 749.51875 731.70174 759.36544 -3.07890 4.79848 23.13141
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2315262 -2.7052948 -3.1777148 -0.8735367 -0.3909898 -0.3771347
in kB -5.1774781 -4.3343620 -5.0912626 -1.3995607 -0.6264349 -0.6042367
external PRESSURE = -4.8677009 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.183E+03 0.656E+02 0.348E+02 -.197E+03 -.741E+02 -.752E+00 0.147E+02 0.855E+01 0.737E-04 -.487E-03 -.776E-04
-.153E+03 -.488E+02 0.144E+03 0.162E+03 0.515E+02 -.159E+03 -.880E+01 -.281E+01 0.152E+02 0.165E-03 0.443E-04 -.333E-03
0.788E+02 0.641E+02 -.202E+03 -.760E+02 -.706E+02 0.224E+03 -.285E+01 0.649E+01 -.218E+02 -.247E-04 -.386E-03 0.102E-02
0.108E+03 -.131E+03 0.360E+02 -.122E+03 0.136E+03 -.474E+02 0.141E+02 -.486E+01 0.115E+02 -.351E-03 0.395E-03 -.429E-03
0.115E+03 0.144E+03 -.109E+02 -.117E+03 -.146E+03 0.108E+02 0.261E+01 0.248E+01 0.166E+00 0.193E-03 0.463E-03 0.449E-03
-.165E+03 0.832E+02 0.373E+02 0.168E+03 -.845E+02 -.374E+02 -.323E+01 0.130E+01 0.223E-01 -.287E-03 -.668E-04 0.174E-04
0.103E+03 -.933E+02 -.134E+03 -.105E+03 0.951E+02 0.136E+03 0.148E+01 -.177E+01 -.197E+01 0.292E-03 -.472E-03 -.305E-03
-.710E+02 -.157E+03 0.613E+02 0.721E+02 0.160E+03 -.624E+02 -.971E+00 -.309E+01 0.109E+01 -.552E-03 -.146E-03 0.209E-03
0.961E+01 0.424E+02 -.279E+02 -.958E+01 -.451E+02 0.298E+02 -.244E-01 0.270E+01 -.180E+01 -.130E-04 -.624E-04 0.606E-04
0.450E+02 0.161E+02 0.275E+02 -.475E+02 -.161E+02 -.295E+02 0.245E+01 0.147E-01 0.201E+01 -.449E-04 -.517E-05 0.341E-05
-.288E+02 0.259E+02 0.397E+02 0.299E+02 -.273E+02 -.422E+02 -.109E+01 0.145E+01 0.259E+01 0.239E-04 -.543E-04 -.735E-04
-.444E+02 0.946E+01 -.290E+02 0.463E+02 -.954E+01 0.312E+02 -.203E+01 -.235E-01 -.232E+01 0.544E-04 -.167E-05 0.676E-04
0.509E+02 -.162E+02 -.112E+02 -.539E+02 0.168E+02 0.111E+02 0.311E+01 -.591E+00 0.124E+00 -.683E-04 -.133E-04 0.545E-04
-.818E+01 -.257E+02 -.479E+02 0.950E+01 0.270E+02 0.504E+02 -.135E+01 -.133E+01 -.252E+01 0.184E-04 0.284E-04 0.110E-03
0.818E+00 -.279E+02 0.207E+02 0.116E+01 0.312E+02 -.237E+02 -.212E+01 -.323E+01 0.315E+01 0.191E-04 0.818E-05 0.435E-04
0.307E+01 -.302E+02 0.457E+02 -.386E+01 0.317E+02 -.487E+02 0.815E+00 -.152E+01 0.279E+01 -.124E-04 0.621E-04 -.705E-04
-.354E+02 -.360E+02 -.190E+02 0.372E+02 0.377E+02 0.208E+02 -.186E+01 -.179E+01 -.177E+01 0.544E-05 0.727E-04 0.312E-04
0.236E+02 -.129E+02 -.782E+01 -.259E+02 0.997E+01 0.108E+02 0.223E+01 0.324E+01 -.313E+01 0.391E-04 0.428E-05 0.343E-04
-----------------------------------------------------------------------------------------------
-.171E+01 -.114E+02 -.120E+02 0.675E-13 -.391E-13 -.675E-13 0.171E+01 0.114E+02 0.120E+02 -.469E-03 -.616E-03 0.817E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69573 2.28056 4.91828 0.074885 0.089601 -0.032988
5.77305 4.66323 4.09974 0.033388 -0.080837 0.012540
3.20220 3.52079 6.79512 -0.015695 -0.052839 -0.085565
3.63591 5.73669 5.29421 -0.003133 -0.113821 0.094897
3.29817 2.22046 5.78123 0.127142 0.099905 0.036407
6.06242 3.08752 4.48292 0.109704 0.010721 -0.039044
2.97124 5.14820 6.67584 -0.135006 0.017341 0.184619
5.02739 6.07717 4.48142 0.041883 -0.214160 0.033725
3.30860 0.99260 6.60638 0.012736 -0.053038 0.086206
2.14887 2.22189 4.83624 -0.004260 0.034252 -0.043670
6.58579 2.40292 3.26223 -0.013807 0.105042 0.151240
7.04726 3.08869 5.61691 -0.145741 -0.102359 -0.131740
1.50856 5.43014 6.61646 0.071751 0.014066 -0.006417
3.61609 5.78033 7.86558 -0.033432 -0.052300 -0.079037
3.48175 8.43909 4.47348 -0.142598 0.081708 0.123566
4.66697 6.75921 3.22406 0.025968 0.003641 -0.141520
5.91744 6.92471 5.33165 -0.022408 -0.094011 -0.028249
3.15342 7.95098 4.94884 0.018622 0.307088 -0.134970
-----------------------------------------------------------------------------------
total drift: 0.001963 -0.007688 0.008997
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2254844070 eV
energy without entropy= -91.2416108490 energy(sigma->0) = -91.23085989
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.975 0.005 4.214
2 1.235 2.974 0.005 4.214
3 1.239 2.964 0.006 4.208
4 1.236 2.976 0.005 4.217
5 0.673 0.956 0.303 1.932
6 0.669 0.945 0.302 1.916
7 0.673 0.956 0.304 1.933
8 0.674 0.955 0.305 1.933
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.157 0.001 0.000 0.159
16 0.154 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.71 1.23 26.10
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 157.436
User time (sec): 156.164
System time (sec): 1.272
Elapsed time (sec): 157.719
Maximum memory used (kb): 881092.
Average memory used (kb): N/A
Minor page faults: 146515
Major page faults: 0
Voluntary context switches: 3770