iterations/neb0_image07_iter272_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:11:56
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 0.480 0.208 0.503- 5 1.64 6 1.65
2 0.578 0.451 0.431- 6 1.63 8 1.64
3 0.314 0.355 0.662- 7 1.64 5 1.65
4 0.350 0.575 0.504- 8 1.65 7 1.66
5 0.339 0.210 0.586- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.294 0.455- 12 1.48 11 1.48 2 1.63 1 1.65
7 0.290 0.516 0.647- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.497 0.593 0.430- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.342 0.108 0.694- 5 1.49
10 0.230 0.186 0.487- 5 1.49
11 0.662 0.238 0.327- 6 1.48
12 0.715 0.281 0.562- 6 1.48
13 0.143 0.541 0.649- 7 1.49
14 0.361 0.584 0.759- 7 1.49
15 0.338 0.924 0.495- 18 0.75
16 0.471 0.636 0.291- 8 1.48
17 0.580 0.694 0.503- 8 1.49
18 0.308 0.879 0.547- 15 0.75
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)
0.480157020 0.207639250 0.503143140
0.578427470 0.450994650 0.431055420
0.313965930 0.355079670 0.662052420
0.350385800 0.575010170 0.504053170
0.338699240 0.210310140 0.585779780
0.612616390 0.293654920 0.455035490
0.289694530 0.516321600 0.646735910
0.496814720 0.593139560 0.430482340
0.341798890 0.107508900 0.693778870
0.229835580 0.185799470 0.486789720
0.662111200 0.238065990 0.326630200
0.714652750 0.280778080 0.562028850
0.143119990 0.541254770 0.648875100
0.360514540 0.584400290 0.758947460
0.338228660 0.923570470 0.494794570
0.471161150 0.635851360 0.290857660
0.580026360 0.693769470 0.502598500
0.307875550 0.879369100 0.547419070
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)
0.48015702 0.20763925 0.50314314
0.57842747 0.45099465 0.43105542
0.31396593 0.35507967 0.66205242
0.35038580 0.57501017 0.50405317
0.33869924 0.21031014 0.58577978
0.61261639 0.29365492 0.45503549
0.28969453 0.51632160 0.64673591
0.49681472 0.59313956 0.43048234
0.34179889 0.10750890 0.69377887
0.22983558 0.18579947 0.48678972
0.66211120 0.23806599 0.32663020
0.71465275 0.28077808 0.56202885
0.14311999 0.54125477 0.64887510
0.36051454 0.58440029 0.75894746
0.33822866 0.92357047 0.49479457
0.47116115 0.63585136 0.29085766
0.58002636 0.69376947 0.50259850
0.30787555 0.87936910 0.54741907
position of ions in cartesian coordinates (Angst):
4.80157020 2.07639250 5.03143140
5.78427470 4.50994650 4.31055420
3.13965930 3.55079670 6.62052420
3.50385800 5.75010170 5.04053170
3.38699240 2.10310140 5.85779780
6.12616390 2.93654920 4.55035490
2.89694530 5.16321600 6.46735910
4.96814720 5.93139560 4.30482340
3.41798890 1.07508900 6.93778870
2.29835580 1.85799470 4.86789720
6.62111200 2.38065990 3.26630200
7.14652750 2.80778080 5.62028850
1.43119990 5.41254770 6.48875100
3.60514540 5.84400290 7.58947460
3.38228660 9.23570470 4.94794570
4.71161150 6.35851360 2.90857660
5.80026360 6.93769470 5.02598500
3.07875550 8.79369100 5.47419070
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3713621E+03 (-0.1432090E+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 = 1081.11690505
-Hartree energ DENC = -2872.66798768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09499918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01648650
eigenvalues EBANDS = -269.92313771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.36208333 eV
energy without entropy = 371.34559683 energy(sigma->0) = 371.35658783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3677584E+03 (-0.3565128E+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 = 1081.11690505
-Hartree energ DENC = -2872.66798768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09499918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00360106
eigenvalues EBANDS = -637.66869502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.60364058 eV
energy without entropy = 3.60003952 energy(sigma->0) = 3.60244023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9990947E+02 (-0.9959408E+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 = 1081.11690505
-Hartree energ DENC = -2872.66798768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09499918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01409283
eigenvalues EBANDS = -737.58865665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.30582928 eV
energy without entropy = -96.31992211 energy(sigma->0) = -96.31052689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4852465E+01 (-0.4839287E+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 = 1081.11690505
-Hartree energ DENC = -2872.66798768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09499918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01681243
eigenvalues EBANDS = -742.44384153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15829457 eV
energy without entropy = -101.17510699 energy(sigma->0) = -101.16389871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9733538E-01 (-0.9728982E-01)
number of electron 50.0000025 magnetization
augmentation part 2.7007652 magnetization
Broyden mixing:
rms(total) = 0.22668E+01 rms(broyden)= 0.22659E+01
rms(prec ) = 0.27692E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -2872.66798768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09499918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01655143
eigenvalues EBANDS = -742.54091592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25562995 eV
energy without entropy = -101.27218138 energy(sigma->0) = -101.26114709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8637151E+01 (-0.3095664E+01)
number of electron 50.0000021 magnetization
augmentation part 2.1323282 magnetization
Broyden mixing:
rms(total) = 0.11861E+01 rms(broyden)= 0.11857E+01
rms(prec ) = 0.13181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -2974.27915306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91614442
PAW double counting = 3153.15701578 -3091.54601389
entropy T*S EENTRO = 0.01809490
eigenvalues EBANDS = -637.63662328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61847889 eV
energy without entropy = -92.63657379 energy(sigma->0) = -92.62451052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8599397E+00 (-0.1699028E+00)
number of electron 50.0000021 magnetization
augmentation part 2.0467577 magnetization
Broyden mixing:
rms(total) = 0.47967E+00 rms(broyden)= 0.47961E+00
rms(prec ) = 0.58325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.1131 1.4447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3000.51870797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08514486
PAW double counting = 4858.94893059 -4797.46371030
entropy T*S EENTRO = 0.01559316
eigenvalues EBANDS = -612.57784575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75853916 eV
energy without entropy = -91.77413232 energy(sigma->0) = -91.76373688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3755107E+00 (-0.5484942E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0660443 magnetization
Broyden mixing:
rms(total) = 0.16120E+00 rms(broyden)= 0.16119E+00
rms(prec ) = 0.22023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
2.1896 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3016.08844226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38808654
PAW double counting = 5631.23868335 -5569.76545348
entropy T*S EENTRO = 0.01388314
eigenvalues EBANDS = -597.92184195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38302842 eV
energy without entropy = -91.39691156 energy(sigma->0) = -91.38765613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8191655E-01 (-0.1268779E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0674262 magnetization
Broyden mixing:
rms(total) = 0.42140E-01 rms(broyden)= 0.42120E-01
rms(prec ) = 0.85222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5840
2.4604 1.0940 1.0940 1.6877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3031.76879517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38545230
PAW double counting = 5926.03294210 -5864.61515420
entropy T*S EENTRO = 0.01371239
eigenvalues EBANDS = -583.10132553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30111186 eV
energy without entropy = -91.31482426 energy(sigma->0) = -91.30568266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9067192E-02 (-0.4352555E-02)
number of electron 50.0000021 magnetization
augmentation part 2.0574553 magnetization
Broyden mixing:
rms(total) = 0.29629E-01 rms(broyden)= 0.29618E-01
rms(prec ) = 0.52607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
2.4933 2.4933 0.9564 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3041.74435831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77779952
PAW double counting = 5942.17455342 -5880.76991980
entropy T*S EENTRO = 0.01403533
eigenvalues EBANDS = -573.49621108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29204467 eV
energy without entropy = -91.30608000 energy(sigma->0) = -91.29672312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4920945E-02 (-0.1290483E-02)
number of electron 50.0000021 magnetization
augmentation part 2.0649242 magnetization
Broyden mixing:
rms(total) = 0.15115E-01 rms(broyden)= 0.15107E-01
rms(prec ) = 0.30221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6744
2.8308 1.9879 1.9879 0.9469 1.1465 1.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3042.95628580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67690314
PAW double counting = 5857.18868324 -5795.73641174
entropy T*S EENTRO = 0.01403596
eigenvalues EBANDS = -572.23594666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29696562 eV
energy without entropy = -91.31100158 energy(sigma->0) = -91.30164427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3071945E-02 (-0.2832423E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0646976 magnetization
Broyden mixing:
rms(total) = 0.10414E-01 rms(broyden)= 0.10413E-01
rms(prec ) = 0.18635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8283
3.8178 2.5523 2.1047 1.1598 1.1598 0.9444 1.0588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3046.06252707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78513928
PAW double counting = 5880.43838225 -5818.98507266
entropy T*S EENTRO = 0.01398876
eigenvalues EBANDS = -569.24200436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30003756 eV
energy without entropy = -91.31402632 energy(sigma->0) = -91.30470048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3843810E-02 (-0.2009230E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0617028 magnetization
Broyden mixing:
rms(total) = 0.49031E-02 rms(broyden)= 0.48986E-02
rms(prec ) = 0.89134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8316
4.1579 2.3866 2.3312 1.3805 0.9518 1.1217 1.1617 1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3047.85699526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80732909
PAW double counting = 5881.97214172 -5820.52087211
entropy T*S EENTRO = 0.01404956
eigenvalues EBANDS = -567.47159060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30388137 eV
energy without entropy = -91.31793093 energy(sigma->0) = -91.30856456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3325280E-02 (-0.7408120E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0630246 magnetization
Broyden mixing:
rms(total) = 0.28386E-02 rms(broyden)= 0.28363E-02
rms(prec ) = 0.50893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9627
5.6979 2.6936 2.3611 1.7267 1.1092 1.1092 0.9219 1.0224 1.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3048.13356959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79779048
PAW double counting = 5882.68558637 -5821.23235616
entropy T*S EENTRO = 0.01412711
eigenvalues EBANDS = -567.19084111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30720665 eV
energy without entropy = -91.32133376 energy(sigma->0) = -91.31191569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1340581E-02 (-0.1737639E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0624258 magnetization
Broyden mixing:
rms(total) = 0.23765E-02 rms(broyden)= 0.23759E-02
rms(prec ) = 0.37271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9095
5.8956 2.7136 2.0453 2.0453 1.1393 1.1393 0.9470 0.9470 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3048.38204703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80364327
PAW double counting = 5885.58860048 -5824.13795742
entropy T*S EENTRO = 0.01411665
eigenvalues EBANDS = -566.94695943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30854723 eV
energy without entropy = -91.32266388 energy(sigma->0) = -91.31325278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1026502E-02 (-0.2346377E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0626523 magnetization
Broyden mixing:
rms(total) = 0.17398E-02 rms(broyden)= 0.17382E-02
rms(prec ) = 0.26140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0073
6.8688 3.1849 2.5063 2.0395 1.1533 1.1533 1.2461 0.9596 0.9596 1.0042
1.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3048.28443317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79486930
PAW double counting = 5881.41579382 -5819.96339193
entropy T*S EENTRO = 0.01405625
eigenvalues EBANDS = -567.03852426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30957373 eV
energy without entropy = -91.32362998 energy(sigma->0) = -91.31425915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.4940678E-03 (-0.4929891E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0625988 magnetization
Broyden mixing:
rms(total) = 0.14079E-02 rms(broyden)= 0.14078E-02
rms(prec ) = 0.18741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9627
7.0538 3.3466 2.5463 2.1188 1.5422 1.1378 1.1378 0.9108 0.9392 0.9392
0.9399 0.9399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3048.30343595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79535947
PAW double counting = 5882.61246003 -5821.16048668
entropy T*S EENTRO = 0.01407167
eigenvalues EBANDS = -567.02009258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31006780 eV
energy without entropy = -91.32413947 energy(sigma->0) = -91.31475836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1446027E-03 (-0.2619489E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0626835 magnetization
Broyden mixing:
rms(total) = 0.73696E-03 rms(broyden)= 0.73647E-03
rms(prec ) = 0.10121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0403
7.2963 4.0059 2.4933 2.4933 1.7275 1.1649 1.1649 1.1400 1.1400 0.9420
0.9420 1.0072 1.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3048.27528113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79384112
PAW double counting = 5881.63039285 -5820.17801338
entropy T*S EENTRO = 0.01408517
eigenvalues EBANDS = -567.04729328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31021241 eV
energy without entropy = -91.32429757 energy(sigma->0) = -91.31490746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 497
total energy-change (2. order) :-0.1700501E-03 (-0.2311213E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0625374 magnetization
Broyden mixing:
rms(total) = 0.28707E-03 rms(broyden)= 0.28652E-03
rms(prec ) = 0.40249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0121
7.5906 4.3521 2.6622 2.3694 1.9279 1.0048 1.0048 1.1616 1.1616 1.1030
1.1030 0.9638 0.9231 0.8412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3048.26831057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79398006
PAW double counting = 5881.64465390 -5820.19251508
entropy T*S EENTRO = 0.01409147
eigenvalues EBANDS = -567.05433848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31038246 eV
energy without entropy = -91.32447392 energy(sigma->0) = -91.31507961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2166918E-04 (-0.2181811E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0624976 magnetization
Broyden mixing:
rms(total) = 0.24477E-03 rms(broyden)= 0.24473E-03
rms(prec ) = 0.33645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0161
7.6664 4.4165 2.5606 2.5606 1.9906 1.4040 1.4040 1.0259 1.0259 1.1638
1.1638 1.0556 0.9435 0.9301 0.9301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3048.27444253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79457522
PAW double counting = 5881.96634018 -5820.51429307
entropy T*S EENTRO = 0.01408930
eigenvalues EBANDS = -567.04872947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31040412 eV
energy without entropy = -91.32449343 energy(sigma->0) = -91.31510056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2706882E-04 (-0.4298927E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0624709 magnetization
Broyden mixing:
rms(total) = 0.19465E-03 rms(broyden)= 0.19446E-03
rms(prec ) = 0.25543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0175
7.8606 4.8029 2.7914 2.7239 1.8438 1.8438 1.1614 1.1614 1.0562 1.0562
1.1434 1.1434 0.8997 0.8997 0.9460 0.9460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3048.27136109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79452602
PAW double counting = 5881.64642565 -5820.19441493
entropy T*S EENTRO = 0.01408267
eigenvalues EBANDS = -567.05174576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31043119 eV
energy without entropy = -91.32451387 energy(sigma->0) = -91.31512542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4183468E-05 (-0.1002547E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0624709 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.11690505
-Hartree energ DENC = -3048.26932213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79432002
PAW double counting = 5881.65517670 -5820.20312906
entropy T*S EENTRO = 0.01408444
eigenvalues EBANDS = -567.05362159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31043538 eV
energy without entropy = -91.32451981 energy(sigma->0) = -91.31513019
--------------------------------------------------------------------------------------------------------
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 -79.7160 2 -79.8082 3 -79.7128 4 -79.7047 5 -93.1465
6 -93.1530 7 -93.1552 8 -93.1768 9 -39.6070 10 -39.6352
11 -39.6619 12 -39.6224 13 -39.7043 14 -39.6641 15 -40.5084
16 -39.7183 17 -39.6506 18 -40.5046
E-fermi : -5.6774 XC(G=0): -2.5852 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3273 2.00000
2 -23.8201 2.00000
3 -23.7820 2.00000
4 -23.2622 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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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-16.768 20.575 0.053 0.022 -0.008 -0.067 -0.028 0.010
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0.006 -0.008 -0.036 0.063 -10.352 0.048 -0.085 12.799
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0.022 -0.028 -0.017 12.669 -0.085 0.022 -15.570 0.114
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total augmentation occupancy for first ion, spin component: 1
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0.144 0.136 2.258 -0.027 0.071 0.279 -0.017 0.050
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-0.009 -0.004 0.050 -0.085 0.415 0.014 -0.024 0.078
------------------------ 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 257.27057 1276.39412 -452.54984 -121.08514 -152.84338 -676.67678
Hartree 927.38299 1715.07381 405.81538 -81.31603 -93.68991 -438.88882
E(xc) -204.49631 -203.91115 -204.84908 -0.05992 -0.18273 -0.60724
Local -1761.53621 -3548.68185 -544.84514 199.87479 238.57685 1092.22062
n-local 14.85214 13.74963 15.24162 0.11029 0.00620 0.70758
augment 7.55984 6.97620 8.04850 0.08363 0.24203 0.74004
Kinetic 748.34459 730.17138 762.07835 1.90186 8.21002 22.70408
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0893367 -2.6947978 -3.5271573 -0.4905173 0.3190745 0.1994823
in kB -4.9496652 -4.3175439 -5.6511314 -0.7858956 0.5112140 0.3196060
external PRESSURE = -4.9727802 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
-----------------------------------------------------------------------------------------------
-.472E+02 0.184E+03 0.481E+02 0.497E+02 -.201E+03 -.552E+02 -.235E+01 0.172E+02 0.695E+01 0.571E-04 -.372E-03 -.146E-03
-.161E+03 -.530E+02 0.967E+02 0.171E+03 0.568E+02 -.102E+03 -.945E+01 -.359E+01 0.487E+01 0.517E-03 0.207E-03 -.323E-03
0.948E+02 0.452E+02 -.181E+03 -.949E+02 -.498E+02 0.199E+03 0.206E+00 0.438E+01 -.181E+02 -.255E-03 -.324E-04 0.589E-03
0.125E+03 -.142E+03 0.689E+02 -.141E+03 0.150E+03 -.817E+02 0.168E+02 -.770E+01 0.131E+02 0.108E-04 0.263E-03 0.530E-04
0.105E+03 0.138E+03 -.308E+02 -.108E+03 -.141E+03 0.309E+02 0.212E+01 0.291E+01 0.207E+00 -.235E-03 -.214E-03 0.141E-03
-.164E+03 0.803E+02 0.430E+02 0.168E+03 -.817E+02 -.433E+02 -.373E+01 0.100E+01 0.362E+00 0.776E-04 0.885E-03 -.254E-03
0.104E+03 -.978E+02 -.123E+03 -.106E+03 0.996E+02 0.126E+03 0.140E+01 -.157E+01 -.262E+01 -.144E-03 0.128E-03 0.420E-03
-.642E+02 -.150E+03 0.869E+02 0.651E+02 0.153E+03 -.881E+02 -.977E+00 -.318E+01 0.122E+01 0.679E-03 -.497E-03 -.195E-03
0.753E+01 0.367E+02 -.373E+02 -.744E+01 -.388E+02 0.395E+02 -.624E-01 0.219E+01 -.231E+01 -.390E-04 -.935E-04 0.644E-04
0.429E+02 0.202E+02 0.272E+02 -.452E+02 -.207E+02 -.292E+02 0.229E+01 0.527E+00 0.210E+01 -.667E-04 -.349E-04 -.178E-04
-.282E+02 0.229E+02 0.423E+02 0.292E+02 -.241E+02 -.451E+02 -.108E+01 0.119E+01 0.278E+01 0.368E-04 0.138E-04 -.838E-04
-.449E+02 0.114E+02 -.276E+02 0.471E+02 -.116E+02 0.299E+02 -.219E+01 0.297E+00 -.230E+01 0.626E-04 0.483E-04 0.368E-04
0.502E+02 -.156E+02 -.120E+02 -.533E+02 0.162E+02 0.120E+02 0.315E+01 -.516E+00 -.561E-01 -.522E-04 0.720E-05 0.773E-04
-.937E+01 -.275E+02 -.470E+02 0.108E+02 0.289E+02 0.494E+02 -.150E+01 -.144E+01 -.237E+01 0.101E-05 0.640E-04 0.100E-03
-.232E+00 -.654E+01 0.188E+02 0.227E+01 0.942E+01 -.224E+02 -.204E+01 -.294E+01 0.354E+01 0.299E-04 -.153E-04 0.187E-04
0.163E+01 -.241E+02 0.494E+02 -.222E+01 0.250E+02 -.525E+02 0.561E+00 -.940E+00 0.303E+01 0.460E-04 0.268E-04 -.793E-04
-.326E+02 -.388E+02 -.127E+02 0.343E+02 0.409E+02 0.142E+02 -.177E+01 -.214E+01 -.151E+01 0.169E-04 0.310E-04 -.127E-04
0.176E+02 0.804E+01 -.153E+02 -.197E+02 -.110E+02 0.188E+02 0.204E+01 0.298E+01 -.353E+01 0.341E-04 0.279E-05 0.328E-04
-----------------------------------------------------------------------------------------------
-.344E+01 -.861E+01 -.529E+01 0.391E-13 0.799E-13 0.000E+00 0.343E+01 0.860E+01 0.526E+01 0.776E-03 0.418E-03 0.422E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.80157 2.07639 5.03143 0.199827 0.203164 -0.134604
5.78427 4.50995 4.31055 -0.051891 0.241125 -0.032543
3.13966 3.55080 6.62052 0.157603 -0.279419 -0.200305
3.50386 5.75010 5.04053 -0.053754 -0.137313 0.196590
3.38699 2.10310 5.85780 -0.215334 0.092490 0.276192
6.12616 2.93655 4.55035 -0.025967 -0.374229 0.077487
2.89695 5.16322 6.46736 0.015901 0.205126 -0.100431
4.96815 5.93140 4.30482 0.003960 0.053486 0.060408
3.41799 1.07509 6.93779 0.025051 0.087629 -0.113774
2.29836 1.85799 4.86790 -0.003864 0.012248 0.071827
6.62111 2.38066 3.26630 -0.053489 -0.075058 -0.023820
7.14653 2.80778 5.62029 0.083004 0.068929 0.050654
1.43120 5.41255 6.48875 0.033845 0.076103 -0.054511
3.60515 5.84400 7.58947 -0.044810 -0.043218 0.009552
3.38229 9.23570 4.94795 -0.005353 -0.050310 -0.023000
4.71161 6.35851 2.90858 -0.021179 -0.033717 -0.055881
5.80026 6.93769 5.02598 -0.054077 -0.046911 0.028973
3.07876 8.79369 5.47419 0.010527 -0.000123 -0.032814
-----------------------------------------------------------------------------------
total drift: -0.015797 -0.012740 -0.023633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3104353768 eV
energy without entropy= -91.3245198124 energy(sigma->0) = -91.31513019
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.214
2 1.231 2.990 0.004 4.225
3 1.236 2.972 0.005 4.213
4 1.239 2.961 0.005 4.205
5 0.672 0.949 0.303 1.925
6 0.671 0.957 0.312 1.940
7 0.673 0.954 0.302 1.930
8 0.672 0.955 0.306 1.933
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 157.425
User time (sec): 156.605
System time (sec): 0.820
Elapsed time (sec): 157.550
Maximum memory used (kb): 893492.
Average memory used (kb): N/A
Minor page faults: 160961
Major page faults: 0
Voluntary context switches: 2172