iterations/neb0_image09_iter38_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 2024.09.29 22:14:22
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.213 0.494- 6 1.64 5 1.64
2 0.559 0.451 0.402- 8 1.64 6 1.64
3 0.329 0.355 0.674- 5 1.64 7 1.64
4 0.368 0.586 0.537- 8 1.64 7 1.66
5 0.336 0.217 0.587- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.296 0.516 0.669- 13 1.48 14 1.48 3 1.64 4 1.66
8 0.507 0.599 0.451- 16 1.49 17 1.50 4 1.64 2 1.64
9 0.342 0.104 0.683- 5 1.48
10 0.218 0.208 0.497- 5 1.49
11 0.658 0.230 0.326- 6 1.48
12 0.703 0.308 0.555- 6 1.49
13 0.149 0.537 0.659- 7 1.48
14 0.348 0.575 0.795- 7 1.48
15 0.323 0.878 0.414- 18 0.73
16 0.481 0.676 0.326- 8 1.49
17 0.610 0.665 0.536- 8 1.50
18 0.307 0.854 0.481- 15 0.73
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)
0.471762510 0.213181800 0.494429260
0.558885180 0.451139520 0.401858460
0.329442060 0.355258890 0.674116660
0.368194550 0.585984100 0.537118340
0.335948820 0.216773780 0.586708260
0.602656670 0.298657530 0.444950010
0.295959530 0.516225880 0.669401440
0.506794070 0.599020530 0.450966350
0.341564470 0.104360030 0.682887010
0.217981600 0.208467310 0.496504120
0.658422830 0.230405300 0.325892220
0.702519870 0.308117010 0.554903530
0.149373310 0.536756300 0.658880650
0.348227170 0.575236380 0.795170170
0.323159010 0.878250680 0.413655180
0.481273160 0.675583210 0.326022820
0.610469560 0.665464400 0.536496710
0.307451780 0.853635300 0.481096800
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)
0.47176251 0.21318180 0.49442926
0.55888518 0.45113952 0.40185846
0.32944206 0.35525889 0.67411666
0.36819455 0.58598410 0.53711834
0.33594882 0.21677378 0.58670826
0.60265667 0.29865753 0.44495001
0.29595953 0.51622588 0.66940144
0.50679407 0.59902053 0.45096635
0.34156447 0.10436003 0.68288701
0.21798160 0.20846731 0.49650412
0.65842283 0.23040530 0.32589222
0.70251987 0.30811701 0.55490353
0.14937331 0.53675630 0.65888065
0.34822717 0.57523638 0.79517017
0.32315901 0.87825068 0.41365518
0.48127316 0.67558321 0.32602282
0.61046956 0.66546440 0.53649671
0.30745178 0.85363530 0.48109680
position of ions in cartesian coordinates (Angst):
4.71762510 2.13181800 4.94429260
5.58885180 4.51139520 4.01858460
3.29442060 3.55258890 6.74116660
3.68194550 5.85984100 5.37118340
3.35948820 2.16773780 5.86708260
6.02656670 2.98657530 4.44950010
2.95959530 5.16225880 6.69401440
5.06794070 5.99020530 4.50966350
3.41564470 1.04360030 6.82887010
2.17981600 2.08467310 4.96504120
6.58422830 2.30405300 3.25892220
7.02519870 3.08117010 5.54903530
1.49373310 5.36756300 6.58880650
3.48227170 5.75236380 7.95170170
3.23159010 8.78250680 4.13655180
4.81273160 6.75583210 3.26022820
6.10469560 6.65464400 5.36496710
3.07451780 8.53635300 4.81096800
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4059 (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) : 0.3748992E+03 (-0.1428445E+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 = 1081.63162421
-Hartree energ DENC = -2872.46594274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10557684
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01568258
eigenvalues EBANDS = -267.11256052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.89919835 eV
energy without entropy = 374.88351577 energy(sigma->0) = 374.89397083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723652E+03 (-0.3599131E+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 = 1081.63162421
-Hartree energ DENC = -2872.46594274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10557684
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00451024
eigenvalues EBANDS = -639.46657721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.53400932 eV
energy without entropy = 2.52949908 energy(sigma->0) = 2.53250591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9951143E+02 (-0.9918272E+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 = 1081.63162421
-Hartree energ DENC = -2872.46594274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10557684
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01411722
eigenvalues EBANDS = -738.98761063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.97741712 eV
energy without entropy = -96.99153434 energy(sigma->0) = -96.98212286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4292915E+01 (-0.4284025E+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 = 1081.63162421
-Hartree energ DENC = -2872.46594274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10557684
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01775593
eigenvalues EBANDS = -743.28416434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27033212 eV
energy without entropy = -101.28808804 energy(sigma->0) = -101.27625076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8328253E-01 (-0.8324459E-01)
number of electron 49.9999963 magnetization
augmentation part 2.7009107 magnetization
Broyden mixing:
rms(total) = 0.22744E+01 rms(broyden)= 0.22735E+01
rms(prec ) = 0.27783E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -2872.46594274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10557684
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01744697
eigenvalues EBANDS = -743.36713791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35361465 eV
energy without entropy = -101.37106162 energy(sigma->0) = -101.35943030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8687294E+01 (-0.3089884E+01)
number of electron 49.9999967 magnetization
augmentation part 2.1320211 magnetization
Broyden mixing:
rms(total) = 0.11941E+01 rms(broyden)= 0.11937E+01
rms(prec ) = 0.13272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
1.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -2974.53873110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94947624
PAW double counting = 3159.10460093 -3097.49761227
entropy T*S EENTRO = 0.01625583
eigenvalues EBANDS = -637.96708578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66632075 eV
energy without entropy = -92.68257658 energy(sigma->0) = -92.67173936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8821771E+00 (-0.1718775E+00)
number of electron 49.9999967 magnetization
augmentation part 2.0462111 magnetization
Broyden mixing:
rms(total) = 0.47949E+00 rms(broyden)= 0.47942E+00
rms(prec ) = 0.58382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.1093 1.4427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3001.06447595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14116402
PAW double counting = 4882.46004119 -4820.97889680
entropy T*S EENTRO = 0.01452593
eigenvalues EBANDS = -612.62327740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78414361 eV
energy without entropy = -91.79866954 energy(sigma->0) = -91.78898559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3789674E+00 (-0.5402580E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0646785 magnetization
Broyden mixing:
rms(total) = 0.16379E+00 rms(broyden)= 0.16378E+00
rms(prec ) = 0.22320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.1984 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3016.83936243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45118042
PAW double counting = 5651.28670319 -5589.81931001
entropy T*S EENTRO = 0.01352926
eigenvalues EBANDS = -597.76469208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40517624 eV
energy without entropy = -91.41870550 energy(sigma->0) = -91.40968599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8291683E-01 (-0.1333468E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0671090 magnetization
Broyden mixing:
rms(total) = 0.42725E-01 rms(broyden)= 0.42703E-01
rms(prec ) = 0.86252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5859
2.4341 1.0962 1.0962 1.7169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3032.67404829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45730135
PAW double counting = 5955.79397118 -5894.37880820
entropy T*S EENTRO = 0.01345763
eigenvalues EBANDS = -582.80090848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32225941 eV
energy without entropy = -91.33571704 energy(sigma->0) = -91.32674529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8862667E-02 (-0.4532800E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0564659 magnetization
Broyden mixing:
rms(total) = 0.30206E-01 rms(broyden)= 0.30194E-01
rms(prec ) = 0.53435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6495
2.4835 2.4835 0.9519 1.1643 1.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3042.68589592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84442497
PAW double counting = 5965.57910380 -5904.17883787
entropy T*S EENTRO = 0.01369629
eigenvalues EBANDS = -573.15266340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31339674 eV
energy without entropy = -91.32709303 energy(sigma->0) = -91.31796217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4408930E-02 (-0.1345026E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0638491 magnetization
Broyden mixing:
rms(total) = 0.14633E-01 rms(broyden)= 0.14624E-01
rms(prec ) = 0.30146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6375
2.7448 2.1610 1.6532 0.9471 1.1593 1.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3043.92198127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74984103
PAW double counting = 5885.13317595 -5823.68514393
entropy T*S EENTRO = 0.01365387
eigenvalues EBANDS = -571.87412673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31780567 eV
energy without entropy = -91.33145955 energy(sigma->0) = -91.32235696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2844602E-02 (-0.2638687E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0643133 magnetization
Broyden mixing:
rms(total) = 0.11584E-01 rms(broyden)= 0.11583E-01
rms(prec ) = 0.20195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7879
3.6426 2.5243 2.0679 1.1566 1.1566 0.9759 0.9915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3046.74971399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84313512
PAW double counting = 5901.78455154 -5840.33414059
entropy T*S EENTRO = 0.01361394
eigenvalues EBANDS = -569.14487169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32065027 eV
energy without entropy = -91.33426422 energy(sigma->0) = -91.32518826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3931237E-02 (-0.2147353E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0611527 magnetization
Broyden mixing:
rms(total) = 0.46634E-02 rms(broyden)= 0.46581E-02
rms(prec ) = 0.90810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7876
4.0493 2.4666 2.2115 0.9578 1.1619 1.1619 1.1458 1.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3048.71840951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87480857
PAW double counting = 5906.85443897 -5845.40626524
entropy T*S EENTRO = 0.01364856
eigenvalues EBANDS = -567.20957827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32458151 eV
energy without entropy = -91.33823007 energy(sigma->0) = -91.32913103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3064869E-02 (-0.5674764E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0617498 magnetization
Broyden mixing:
rms(total) = 0.27291E-02 rms(broyden)= 0.27275E-02
rms(prec ) = 0.53216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
5.5786 2.6623 2.4034 1.5620 0.9225 1.0896 1.0896 1.0894 1.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3049.07410496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87016176
PAW double counting = 5908.02631127 -5846.57680054
entropy T*S EENTRO = 0.01369188
eigenvalues EBANDS = -566.85368119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32764638 eV
energy without entropy = -91.34133826 energy(sigma->0) = -91.33221034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1855954E-02 (-0.2119965E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0611102 magnetization
Broyden mixing:
rms(total) = 0.29347E-02 rms(broyden)= 0.29340E-02
rms(prec ) = 0.42911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9230
5.9417 2.7007 2.2656 1.9236 0.9568 0.9568 1.1279 1.1279 1.1147 1.1147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3049.37720102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87576709
PAW double counting = 5911.02265847 -5849.57597283
entropy T*S EENTRO = 0.01368865
eigenvalues EBANDS = -566.55521810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32950233 eV
energy without entropy = -91.34319099 energy(sigma->0) = -91.33406522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1118543E-02 (-0.2021821E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0618691 magnetization
Broyden mixing:
rms(total) = 0.11942E-02 rms(broyden)= 0.11924E-02
rms(prec ) = 0.20843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0206
6.8914 3.2101 2.5055 2.0266 1.3435 1.1494 1.1494 0.9482 0.9482 1.0269
1.0269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3049.23373129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86289144
PAW double counting = 5905.19859539 -5843.74941089
entropy T*S EENTRO = 0.01366634
eigenvalues EBANDS = -566.68940726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33062088 eV
energy without entropy = -91.34428721 energy(sigma->0) = -91.33517632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.5429208E-03 (-0.4838807E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0619077 magnetization
Broyden mixing:
rms(total) = 0.13224E-02 rms(broyden)= 0.13223E-02
rms(prec ) = 0.17436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9853
7.0346 3.2924 2.4377 2.2511 1.6068 1.0529 1.0529 1.1308 1.1308 0.9700
0.9700 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3049.22694951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86229025
PAW double counting = 5905.64692669 -5844.19795663
entropy T*S EENTRO = 0.01366889
eigenvalues EBANDS = -566.69591889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33116380 eV
energy without entropy = -91.34483269 energy(sigma->0) = -91.33572009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1937990E-03 (-0.3260072E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0618839 magnetization
Broyden mixing:
rms(total) = 0.87602E-03 rms(broyden)= 0.87554E-03
rms(prec ) = 0.11287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0095
7.2200 3.7438 2.4620 2.4620 1.6269 1.0773 1.0773 1.1692 1.1692 1.1299
1.1299 0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3049.20056598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86127474
PAW double counting = 5905.38203060 -5843.93291613
entropy T*S EENTRO = 0.01368024
eigenvalues EBANDS = -566.72163647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33135760 eV
energy without entropy = -91.34503784 energy(sigma->0) = -91.33591768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1004488E-03 (-0.1291953E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0617164 magnetization
Broyden mixing:
rms(total) = 0.33281E-03 rms(broyden)= 0.33251E-03
rms(prec ) = 0.45557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0160
7.5541 4.3375 2.6559 2.3459 1.8741 1.0580 1.0580 1.1805 1.1805 1.1288
1.1288 0.9426 0.8900 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3049.21668832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86243396
PAW double counting = 5906.13771002 -5844.68891763
entropy T*S EENTRO = 0.01368121
eigenvalues EBANDS = -566.70645268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33145804 eV
energy without entropy = -91.34513925 energy(sigma->0) = -91.33601845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2535099E-04 (-0.4805164E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0616171 magnetization
Broyden mixing:
rms(total) = 0.21676E-03 rms(broyden)= 0.21661E-03
rms(prec ) = 0.30370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0327
7.6759 4.6840 2.6651 2.6651 1.8888 1.0625 1.0625 1.1544 1.1544 1.3453
1.1509 1.1509 0.9398 0.9453 0.9453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3049.22608999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86320826
PAW double counting = 5906.47486441 -5845.02618733
entropy T*S EENTRO = 0.01367975
eigenvalues EBANDS = -566.69773390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33148340 eV
energy without entropy = -91.34516315 energy(sigma->0) = -91.33604331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2746853E-04 (-0.3264533E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0616136 magnetization
Broyden mixing:
rms(total) = 0.10966E-03 rms(broyden)= 0.10958E-03
rms(prec ) = 0.15056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0574
7.9606 4.9161 2.9454 2.6801 2.0107 1.9217 1.0930 1.0930 1.1790 1.1790
1.1245 1.1245 0.9217 0.9217 0.9237 0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3049.21570254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86275947
PAW double counting = 5906.04938219 -5844.60066347
entropy T*S EENTRO = 0.01367676
eigenvalues EBANDS = -566.70773867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33151086 eV
energy without entropy = -91.34518762 energy(sigma->0) = -91.33606978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5999472E-05 (-0.1290881E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0616136 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.63162421
-Hartree energ DENC = -3049.21628143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86278212
PAW double counting = 5906.04199494 -5844.59325669
entropy T*S EENTRO = 0.01367677
eigenvalues EBANDS = -566.70720798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33151686 eV
energy without entropy = -91.34519364 energy(sigma->0) = -91.33607579
--------------------------------------------------------------------------------------------------------
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 -79.6778 2 -79.6586 3 -79.7761 4 -79.7429 5 -93.1262
6 -93.0987 7 -93.2363 8 -93.1097 9 -39.6914 10 -39.6794
11 -39.6850 12 -39.6348 13 -39.7792 14 -39.7589 15 -40.4896
16 -39.6117 17 -39.6016 18 -40.4994
E-fermi : -5.7205 XC(G=0): -2.5949 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3326 2.00000
2 -23.8026 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.678 -16.759 -0.042 -0.021 0.002 0.053 0.026 -0.002
-16.759 20.564 0.054 0.026 -0.002 -0.068 -0.033 0.003
-0.042 0.054 -10.245 0.013 -0.037 12.655 -0.017 0.049
-0.021 0.026 0.013 -10.253 0.065 -0.017 12.665 -0.087
0.002 -0.002 -0.037 0.065 -10.340 0.049 -0.087 12.782
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-0.002 0.003 0.049 -0.087 12.782 -0.066 0.117 -15.721
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.149 0.070 -0.007 0.060 0.029 -0.003
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0.149 0.137 2.268 -0.028 0.072 0.279 -0.018 0.050
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-0.003 -0.001 0.050 -0.089 0.410 0.014 -0.025 0.076
------------------------ 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 79.26900 1259.16769 -256.80718 -81.14843 -58.16236 -728.72588
Hartree 787.14600 1707.81404 554.25964 -59.36668 -40.90743 -471.70031
E(xc) -204.69253 -204.09347 -204.75853 -0.05436 -0.10368 -0.62583
Local -1446.97160 -3527.25267 -882.38635 139.32857 95.63017 1175.94756
n-local 15.29052 14.25123 14.77657 0.05644 0.60243 0.45649
augment 7.61324 6.99662 7.89114 0.03972 0.03153 0.79083
Kinetic 752.19981 733.38396 756.39910 0.82319 2.96360 23.83040
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6125013 -2.1995315 -3.0925615 -0.3215603 0.0542548 -0.0267457
in kB -4.1856904 -3.5240396 -4.9548320 -0.5151965 0.0869258 -0.0428514
external PRESSURE = -4.2215206 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
-----------------------------------------------------------------------------------------------
-.349E+02 0.190E+03 0.589E+02 0.356E+02 -.207E+03 -.674E+02 -.762E+00 0.173E+02 0.852E+01 0.889E-04 -.211E-03 -.991E-05
-.118E+03 -.401E+02 0.167E+03 0.119E+03 0.410E+02 -.186E+03 -.137E+01 -.957E+00 0.185E+02 0.210E-03 0.171E-03 -.414E-03
0.706E+02 0.515E+02 -.190E+03 -.652E+02 -.557E+02 0.208E+03 -.536E+01 0.446E+01 -.183E+02 -.198E-03 0.692E-04 0.334E-03
0.989E+02 -.157E+03 0.198E+02 -.113E+03 0.168E+03 -.279E+02 0.135E+02 -.105E+02 0.857E+01 0.400E-04 0.186E-03 0.183E-03
0.114E+03 0.142E+03 -.261E+02 -.116E+03 -.144E+03 0.263E+02 0.244E+01 0.205E+01 -.317E+00 -.187E-03 0.511E-04 0.259E-03
-.170E+03 0.771E+02 0.413E+02 0.173E+03 -.780E+02 -.411E+02 -.327E+01 0.103E+01 -.172E+00 0.121E-03 0.299E-03 -.184E-03
0.110E+03 -.904E+02 -.127E+03 -.112E+03 0.917E+02 0.130E+03 0.230E+01 -.120E+01 -.314E+01 -.126E-03 -.245E-03 0.442E-03
-.829E+02 -.152E+03 0.579E+02 0.846E+02 0.155E+03 -.586E+02 -.148E+01 -.262E+01 0.583E+00 0.428E-03 -.102E-03 -.311E-03
0.784E+01 0.402E+02 -.333E+02 -.772E+01 -.428E+02 0.354E+02 -.133E+00 0.245E+01 -.211E+01 -.263E-04 -.355E-04 0.210E-04
0.461E+02 0.171E+02 0.246E+02 -.486E+02 -.173E+02 -.266E+02 0.251E+01 0.188E+00 0.193E+01 -.248E-04 -.927E-05 0.189E-04
-.301E+02 0.256E+02 0.393E+02 0.313E+02 -.271E+02 -.420E+02 -.121E+01 0.149E+01 0.260E+01 0.241E-04 -.101E-04 -.489E-04
-.462E+02 0.676E+01 -.280E+02 0.484E+02 -.660E+01 0.303E+02 -.213E+01 -.206E+00 -.232E+01 0.379E-04 0.207E-04 0.234E-04
0.513E+02 -.141E+02 -.934E+01 -.545E+02 0.146E+02 0.903E+01 0.317E+01 -.441E+00 0.208E+00 -.479E-05 -.115E-04 0.602E-04
-.441E+01 -.245E+02 -.485E+02 0.561E+01 0.259E+02 0.512E+02 -.111E+01 -.126E+01 -.273E+01 -.997E-05 0.878E-05 0.317E-04
0.532E+01 -.125E+02 0.292E+02 -.409E+01 0.145E+02 -.346E+02 -.112E+01 -.175E+01 0.485E+01 0.334E-04 0.532E-05 0.349E-04
-.451E+00 -.317E+02 0.434E+02 -.145E+00 0.334E+02 -.460E+02 0.532E+00 -.163E+01 0.271E+01 0.440E-04 0.250E-04 -.379E-04
-.396E+02 -.319E+02 -.193E+02 0.416E+02 0.332E+02 0.210E+02 -.214E+01 -.139E+01 -.176E+01 -.583E-05 0.990E-05 -.123E-04
0.160E+02 -.396E+01 -.132E+02 -.173E+02 0.200E+01 0.186E+02 0.114E+01 0.179E+01 -.484E+01 0.435E-04 0.347E-04 -.134E-04
-----------------------------------------------------------------------------------------------
-.553E+01 -.875E+01 -.128E+02 0.782E-13 0.759E-13 -.114E-12 0.552E+01 0.872E+01 0.128E+02 0.488E-03 0.256E-03 0.377E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71763 2.13182 4.94429 -0.018322 -0.072721 0.027513
5.58885 4.51140 4.01858 0.078842 -0.044607 0.019044
3.29442 3.55259 6.74117 -0.045392 0.228181 0.117991
3.68195 5.85984 5.37118 -0.428846 -0.171580 0.497416
3.35949 2.16774 5.86708 0.054682 -0.147674 -0.102541
6.02657 2.98658 4.44950 0.012020 0.100803 -0.034960
2.95960 5.16226 6.69401 0.195577 0.081676 -0.290980
5.06794 5.99021 4.50966 0.282479 0.090889 -0.200970
3.41564 1.04360 6.82887 -0.015803 -0.076416 0.035859
2.17982 2.08467 4.96504 -0.033408 -0.013932 -0.015194
6.58423 2.30405 3.25892 0.007080 -0.007628 -0.047090
7.02520 3.08117 5.54904 0.018762 -0.046233 0.062964
1.49373 5.36756 6.58881 -0.036714 0.028688 -0.103666
3.48227 5.75236 7.95170 0.086267 0.046985 -0.006278
3.23159 8.78251 4.13655 0.112681 0.246553 -0.526624
4.81273 6.75583 3.26023 -0.064467 0.018738 0.118183
6.10470 6.65464 5.36497 -0.063598 -0.099464 -0.073250
3.07452 8.53635 4.81097 -0.141839 -0.162258 0.522583
-----------------------------------------------------------------------------------
total drift: -0.005844 -0.024361 -0.008345
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3315168638 eV
energy without entropy= -91.3451936353 energy(sigma->0) = -91.33607579
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.217
2 1.236 2.974 0.005 4.215
3 1.237 2.975 0.005 4.217
4 1.236 2.970 0.005 4.211
5 0.674 0.961 0.309 1.944
6 0.672 0.960 0.308 1.940
7 0.672 0.951 0.298 1.921
8 0.672 0.957 0.308 1.937
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.160 0.001 0.000 0.162
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.160 0.001 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.337
User time (sec): 157.374
System time (sec): 0.964
Elapsed time (sec): 158.803
Maximum memory used (kb): 890084.
Average memory used (kb): N/A
Minor page faults: 171838
Major page faults: 0
Voluntary context switches: 4128