./iterations/neb0_image09_iter287_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 09:54:02
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 0.473 0.210 0.495- 6 1.64 5 1.65
2 0.571 0.449 0.413- 8 1.64 6 1.64
3 0.323 0.353 0.671- 5 1.64 7 1.64
4 0.373 0.584 0.539- 7 1.64 8 1.64
5 0.334 0.214 0.583- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.607 0.293 0.448- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.515 0.669- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.101 0.678- 5 1.48
10 0.219 0.207 0.487- 5 1.49
11 0.658 0.229 0.324- 6 1.48
12 0.707 0.288 0.558- 6 1.49
13 0.155 0.546 0.660- 7 1.49
14 0.361 0.569 0.794- 7 1.49
15 0.313 0.919 0.438- 18 0.75
16 0.480 0.669 0.327- 8 1.48
17 0.614 0.669 0.533- 8 1.49
18 0.275 0.859 0.462- 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)
0.472880810 0.210470030 0.495224310
0.571088700 0.448973160 0.413131120
0.322862140 0.352674390 0.670543040
0.373028670 0.583747380 0.538630960
0.333505310 0.214308900 0.582540000
0.606729660 0.292583610 0.447880960
0.300451440 0.515497260 0.669292380
0.512333160 0.596947410 0.452268970
0.334101480 0.100650830 0.677954370
0.219283880 0.207481040 0.487438620
0.657935110 0.229382520 0.323837350
0.707352700 0.288421530 0.557645290
0.155179990 0.546173290 0.660359330
0.361235360 0.568960730 0.794108880
0.312855630 0.919198910 0.438425220
0.479850150 0.669001310 0.326675680
0.614263390 0.669341210 0.533047070
0.275148640 0.858704380 0.462054100
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)
0.47288081 0.21047003 0.49522431
0.57108870 0.44897316 0.41313112
0.32286214 0.35267439 0.67054304
0.37302867 0.58374738 0.53863096
0.33350531 0.21430890 0.58254000
0.60672966 0.29258361 0.44788096
0.30045144 0.51549726 0.66929238
0.51233316 0.59694741 0.45226897
0.33410148 0.10065083 0.67795437
0.21928388 0.20748104 0.48743862
0.65793511 0.22938252 0.32383735
0.70735270 0.28842153 0.55764529
0.15517999 0.54617329 0.66035933
0.36123536 0.56896073 0.79410888
0.31285563 0.91919891 0.43842522
0.47985015 0.66900131 0.32667568
0.61426339 0.66934121 0.53304707
0.27514864 0.85870438 0.46205410
position of ions in cartesian coordinates (Angst):
4.72880810 2.10470030 4.95224310
5.71088700 4.48973160 4.13131120
3.22862140 3.52674390 6.70543040
3.73028670 5.83747380 5.38630960
3.33505310 2.14308900 5.82540000
6.06729660 2.92583610 4.47880960
3.00451440 5.15497260 6.69292380
5.12333160 5.96947410 4.52268970
3.34101480 1.00650830 6.77954370
2.19283880 2.07481040 4.87438620
6.57935110 2.29382520 3.23837350
7.07352700 2.88421530 5.57645290
1.55179990 5.46173290 6.60359330
3.61235360 5.68960730 7.94108880
3.12855630 9.19198910 4.38425220
4.79850150 6.69001310 3.26675680
6.14263390 6.69341210 5.33047070
2.75148640 8.58704380 4.62054100
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1345
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3743174E+03 (-0.1428303E+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 = 1070.19774765
-Hartree energ DENC = -2861.12649514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06598089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02002777
eigenvalues EBANDS = -267.56472062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.31735854 eV
energy without entropy = 374.29733077 energy(sigma->0) = 374.31068262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3709705E+03 (-0.3583183E+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 = 1070.19774765
-Hartree energ DENC = -2861.12649514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06598089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146359
eigenvalues EBANDS = -638.51661915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.34689583 eV
energy without entropy = 3.34543225 energy(sigma->0) = 3.34640797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001142E+03 (-0.9979132E+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 = 1070.19774765
-Hartree energ DENC = -2861.12649514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06598089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01406234
eigenvalues EBANDS = -738.64344338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76732965 eV
energy without entropy = -96.78139199 energy(sigma->0) = -96.77201710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4530752E+01 (-0.4520008E+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 = 1070.19774765
-Hartree energ DENC = -2861.12649514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06598089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01713115
eigenvalues EBANDS = -743.17726378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29808124 eV
energy without entropy = -101.31521239 energy(sigma->0) = -101.30379162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8913851E-01 (-0.8909896E-01)
number of electron 50.0000028 magnetization
augmentation part 2.7047624 magnetization
Broyden mixing:
rms(total) = 0.22752E+01 rms(broyden)= 0.22743E+01
rms(prec ) = 0.27786E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -2861.12649514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06598089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01681955
eigenvalues EBANDS = -743.26609069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.38721974 eV
energy without entropy = -101.40403930 energy(sigma->0) = -101.39282626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8700260E+01 (-0.3100309E+01)
number of electron 50.0000024 magnetization
augmentation part 2.1361852 magnetization
Broyden mixing:
rms(total) = 0.11922E+01 rms(broyden)= 0.11918E+01
rms(prec ) = 0.13246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
1.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -2963.32106232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92008946
PAW double counting = 3162.58974918 -3100.99017610
entropy T*S EENTRO = 0.01742257
eigenvalues EBANDS = -637.73588176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68696012 eV
energy without entropy = -92.70438269 energy(sigma->0) = -92.69276764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8747782E+00 (-0.1717312E+00)
number of electron 50.0000024 magnetization
augmentation part 2.0500264 magnetization
Broyden mixing:
rms(total) = 0.47960E+00 rms(broyden)= 0.47953E+00
rms(prec ) = 0.58310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
1.1141 1.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -2989.82183051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11582941
PAW double counting = 4888.69372334 -4827.22369605
entropy T*S EENTRO = 0.01523466
eigenvalues EBANDS = -612.42434159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81218190 eV
energy without entropy = -91.82741655 energy(sigma->0) = -91.81726012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3762905E+00 (-0.5439149E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0684244 magnetization
Broyden mixing:
rms(total) = 0.16221E+00 rms(broyden)= 0.16220E+00
rms(prec ) = 0.22092E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1928 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -3005.44114883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42531977
PAW double counting = 5664.14361037 -5602.68771084
entropy T*S EENTRO = 0.01389922
eigenvalues EBANDS = -597.72275990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43589136 eV
energy without entropy = -91.44979058 energy(sigma->0) = -91.44052443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8087120E-01 (-0.1316533E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0709688 magnetization
Broyden mixing:
rms(total) = 0.42157E-01 rms(broyden)= 0.42136E-01
rms(prec ) = 0.84833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
2.4380 1.0988 1.0988 1.6796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -3021.10367504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42710981
PAW double counting = 5964.10542176 -5902.70249596
entropy T*S EENTRO = 0.01386335
eigenvalues EBANDS = -582.92814293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35502016 eV
energy without entropy = -91.36888351 energy(sigma->0) = -91.35964128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8176046E-02 (-0.4548012E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0600400 magnetization
Broyden mixing:
rms(total) = 0.30521E-01 rms(broyden)= 0.30509E-01
rms(prec ) = 0.53089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
2.4864 2.4864 0.9489 1.1631 1.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -3031.00930086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81831297
PAW double counting = 5977.96206082 -5916.57478902
entropy T*S EENTRO = 0.01417224
eigenvalues EBANDS = -573.39019910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34684411 eV
energy without entropy = -91.36101635 energy(sigma->0) = -91.35156819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4688038E-02 (-0.1368371E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0678406 magnetization
Broyden mixing:
rms(total) = 0.14548E-01 rms(broyden)= 0.14539E-01
rms(prec ) = 0.29740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6693
2.8316 1.9704 1.9704 0.9401 1.1517 1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -3032.08812895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71832827
PAW double counting = 5896.74220671 -5835.30635563
entropy T*S EENTRO = 0.01409976
eigenvalues EBANDS = -572.26458115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35153215 eV
energy without entropy = -91.36563191 energy(sigma->0) = -91.35623207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2951630E-02 (-0.2864046E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0681328 magnetization
Broyden mixing:
rms(total) = 0.11462E-01 rms(broyden)= 0.11461E-01
rms(prec ) = 0.19357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8191
3.7786 2.5454 2.1006 1.1611 1.1611 0.9439 1.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -3035.13353712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82041410
PAW double counting = 5914.74170984 -5853.30362069
entropy T*S EENTRO = 0.01408500
eigenvalues EBANDS = -569.32643376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35448378 eV
energy without entropy = -91.36856878 energy(sigma->0) = -91.35917878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3828452E-02 (-0.2477323E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0643588 magnetization
Broyden mixing:
rms(total) = 0.51284E-02 rms(broyden)= 0.51227E-02
rms(prec ) = 0.89982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9271
4.7558 2.5770 2.2141 1.6304 1.1444 1.1444 0.9754 0.9754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -3036.99884898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84966025
PAW double counting = 5920.20294221 -5858.76904227
entropy T*S EENTRO = 0.01413846
eigenvalues EBANDS = -567.49006076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35831223 eV
energy without entropy = -91.37245070 energy(sigma->0) = -91.36302505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3311026E-02 (-0.6091906E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0653779 magnetization
Broyden mixing:
rms(total) = 0.24734E-02 rms(broyden)= 0.24721E-02
rms(prec ) = 0.44434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9881
5.7866 2.7306 2.3497 1.7233 0.9349 1.0714 1.0714 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -3037.29823377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83984585
PAW double counting = 5920.62457593 -5859.18869887
entropy T*S EENTRO = 0.01413898
eigenvalues EBANDS = -567.18615022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36162326 eV
energy without entropy = -91.37576223 energy(sigma->0) = -91.36633625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1481942E-02 (-0.1277225E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0651361 magnetization
Broyden mixing:
rms(total) = 0.19405E-02 rms(broyden)= 0.19402E-02
rms(prec ) = 0.31024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0446
6.4058 2.8326 2.2479 2.2479 1.1488 1.1488 0.9533 0.9793 1.2722 1.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -3037.46599214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84308228
PAW double counting = 5920.78790046 -5859.35370581
entropy T*S EENTRO = 0.01413692
eigenvalues EBANDS = -567.02142576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36310520 eV
energy without entropy = -91.37724212 energy(sigma->0) = -91.36781751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1130455E-02 (-0.1871539E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0657779 magnetization
Broyden mixing:
rms(total) = 0.14653E-02 rms(broyden)= 0.14643E-02
rms(prec ) = 0.20105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0316
6.8991 3.2737 2.5353 2.0254 1.3066 0.9407 0.9407 1.1558 1.1558 1.0574
1.0574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -3037.34083004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83245126
PAW double counting = 5915.66019836 -5854.22389695
entropy T*S EENTRO = 0.01412433
eigenvalues EBANDS = -567.13918146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36423566 eV
energy without entropy = -91.37835998 energy(sigma->0) = -91.36894377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1584700E-03 (-0.1324036E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0657483 magnetization
Broyden mixing:
rms(total) = 0.10800E-02 rms(broyden)= 0.10799E-02
rms(prec ) = 0.14476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1039
7.2436 3.6233 2.6040 2.2808 1.7430 1.3107 1.3107 1.1428 1.1428 0.9650
0.9650 0.9152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -3037.36677271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83395171
PAW double counting = 5917.18985685 -5855.75400145
entropy T*S EENTRO = 0.01412966
eigenvalues EBANDS = -567.11445704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36439413 eV
energy without entropy = -91.37852378 energy(sigma->0) = -91.36910401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2567835E-03 (-0.7466082E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0654845 magnetization
Broyden mixing:
rms(total) = 0.10719E-02 rms(broyden)= 0.10711E-02
rms(prec ) = 0.13867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0579
7.4155 4.1807 2.5363 2.5363 1.8312 1.1388 1.1388 1.0501 1.0501 0.9304
0.9304 1.0068 1.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -3037.34590999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83371845
PAW double counting = 5917.63816654 -5856.20241701
entropy T*S EENTRO = 0.01413874
eigenvalues EBANDS = -567.13524649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36465091 eV
energy without entropy = -91.37878965 energy(sigma->0) = -91.36936382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1552363E-04 (-0.7508247E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0655070 magnetization
Broyden mixing:
rms(total) = 0.50817E-03 rms(broyden)= 0.50810E-03
rms(prec ) = 0.66075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0330
7.6097 4.3332 2.6502 2.4794 1.8908 1.0678 1.0678 1.1561 1.1561 1.0597
1.0597 0.9901 0.9901 0.9506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -3037.33691467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83320668
PAW double counting = 5917.33282890 -5855.89698167
entropy T*S EENTRO = 0.01413287
eigenvalues EBANDS = -567.14383739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36466643 eV
energy without entropy = -91.37879930 energy(sigma->0) = -91.36937739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2610882E-04 (-0.1336457E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0654358 magnetization
Broyden mixing:
rms(total) = 0.27753E-03 rms(broyden)= 0.27684E-03
rms(prec ) = 0.36842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0447
7.8232 4.6336 2.6286 2.6286 1.8561 1.8561 0.9808 0.9808 1.1387 1.1387
1.1140 1.1140 0.9357 0.9357 0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -3037.34851202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83395818
PAW double counting = 5917.69909077 -5856.26345863
entropy T*S EENTRO = 0.01413035
eigenvalues EBANDS = -567.13280004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36469254 eV
energy without entropy = -91.37882290 energy(sigma->0) = -91.36940266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2171384E-04 (-0.4839222E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0654568 magnetization
Broyden mixing:
rms(total) = 0.42096E-03 rms(broyden)= 0.42089E-03
rms(prec ) = 0.53446E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0338
7.9481 4.9362 2.9939 2.5789 2.0097 2.0097 0.9858 0.9858 1.1367 1.1367
1.0890 1.0890 0.9420 0.9420 0.8786 0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -3037.34704779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83383467
PAW double counting = 5917.77849702 -5856.34290957
entropy T*S EENTRO = 0.01412945
eigenvalues EBANDS = -567.13411688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36471426 eV
energy without entropy = -91.37884371 energy(sigma->0) = -91.36942407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.2412491E-05 (-0.6711207E-07)
number of electron 50.0000024 magnetization
augmentation part 2.0654568 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.19774765
-Hartree energ DENC = -3037.34661013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83385553
PAW double counting = 5917.87839820 -5856.44280159
entropy T*S EENTRO = 0.01413108
eigenvalues EBANDS = -567.13458862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36471667 eV
energy without entropy = -91.37884775 energy(sigma->0) = -91.36942703
--------------------------------------------------------------------------------------------------------
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 -79.7050 2 -79.7276 3 -79.7416 4 -79.7449 5 -93.1502
6 -93.1366 7 -93.1671 8 -93.1459 9 -39.6898 10 -39.6661
11 -39.6724 12 -39.6371 13 -39.7083 14 -39.6826 15 -40.4066
16 -39.6729 17 -39.6622 18 -40.4068
E-fermi : -5.7029 XC(G=0): -2.6026 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3333 2.00000
2 -23.8106 2.00000
3 -23.8039 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.765 -0.041 -0.019 0.002 0.051 0.024 -0.002
-16.765 20.572 0.052 0.024 -0.002 -0.066 -0.030 0.003
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-0.019 0.024 0.011 -10.254 0.064 -0.015 12.668 -0.085
0.002 -0.002 -0.036 0.064 -10.350 0.048 -0.085 12.796
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.144 0.064 -0.006 0.058 0.026 -0.003
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0.144 0.133 2.261 -0.027 0.071 0.277 -0.016 0.049
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-0.003 -0.001 0.049 -0.086 0.416 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 148.18482 1269.75163 -347.74078 -47.92216 -37.24481 -720.70546
Hartree 840.46022 1705.17683 491.70496 -39.66627 -24.56988 -466.13074
E(xc) -204.58945 -203.93652 -204.93370 0.04615 -0.06175 -0.63438
Local -1566.95029 -3530.00774 -736.29533 89.63437 59.27957 1162.21084
n-local 14.94523 13.60884 15.46000 -0.33930 0.04563 0.83453
augment 7.62249 6.96338 8.04656 0.01047 0.05784 0.77819
Kinetic 749.85727 728.20357 763.32765 -1.68725 2.59312 23.49189
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9366558 -2.7069517 -2.8975725 0.0760151 0.0997194 -0.1551371
in kB -4.7050433 -4.3370167 -4.6424250 0.1217897 0.1597682 -0.2485572
external PRESSURE = -4.5614950 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.185E+03 0.574E+02 0.350E+02 -.202E+03 -.651E+02 -.884E+00 0.167E+02 0.782E+01 0.247E-04 0.766E-03 0.401E-03
-.133E+03 -.434E+02 0.147E+03 0.138E+03 0.449E+02 -.162E+03 -.455E+01 -.149E+01 0.149E+02 0.306E-03 0.231E-03 -.661E-03
0.854E+02 0.530E+02 -.182E+03 -.831E+02 -.579E+02 0.200E+03 -.235E+01 0.491E+01 -.177E+02 -.600E-04 -.472E-04 0.675E-03
0.933E+02 -.160E+03 0.235E+02 -.106E+03 0.171E+03 -.325E+02 0.131E+02 -.107E+02 0.893E+01 0.336E-03 -.138E-03 0.157E-03
0.114E+03 0.138E+03 -.216E+02 -.116E+03 -.141E+03 0.216E+02 0.269E+01 0.230E+01 -.159E-01 -.107E-02 0.655E-03 0.114E-02
-.166E+03 0.807E+02 0.427E+02 0.169E+03 -.821E+02 -.427E+02 -.322E+01 0.147E+01 0.168E-01 0.692E-03 0.188E-02 -.626E-03
0.106E+03 -.908E+02 -.132E+03 -.107E+03 0.925E+02 0.134E+03 0.149E+01 -.178E+01 -.229E+01 0.903E-04 -.759E-03 0.298E-03
-.783E+02 -.153E+03 0.632E+02 0.799E+02 0.156E+03 -.639E+02 -.159E+01 -.304E+01 0.648E+00 0.587E-03 -.109E-02 -.420E-03
0.933E+01 0.399E+02 -.329E+02 -.931E+01 -.424E+02 0.349E+02 -.145E-01 0.247E+01 -.207E+01 -.816E-04 -.206E-05 0.879E-04
0.451E+02 0.158E+02 0.266E+02 -.475E+02 -.160E+02 -.287E+02 0.243E+01 0.150E+00 0.203E+01 -.756E-04 0.323E-04 0.638E-04
-.286E+02 0.246E+02 0.409E+02 0.297E+02 -.260E+02 -.436E+02 -.111E+01 0.137E+01 0.270E+01 0.547E-04 0.903E-04 -.848E-04
-.453E+02 0.102E+02 -.278E+02 0.474E+02 -.103E+02 0.301E+02 -.213E+01 0.973E-01 -.232E+01 0.430E-04 0.112E-03 0.520E-05
0.504E+02 -.167E+02 -.100E+02 -.535E+02 0.173E+02 0.981E+01 0.311E+01 -.659E+00 0.191E+00 -.216E-05 -.469E-04 0.728E-04
-.725E+01 -.233E+02 -.490E+02 0.854E+01 0.244E+02 0.517E+02 -.130E+01 -.114E+01 -.268E+01 0.475E-05 -.266E-04 0.425E-04
-.291E+00 -.133E+02 0.156E+02 0.283E+01 0.174E+02 -.172E+02 -.253E+01 -.404E+01 0.161E+01 0.400E-05 -.447E-04 0.213E-04
0.167E+01 -.308E+02 0.441E+02 -.237E+01 0.324E+02 -.469E+02 0.713E+00 -.157E+01 0.273E+01 0.631E-04 -.415E-04 -.401E-04
-.386E+02 -.334E+02 -.179E+02 0.408E+02 0.350E+02 0.196E+02 -.217E+01 -.154E+01 -.171E+01 -.138E-04 -.627E-04 -.299E-04
0.228E+02 0.900E+01 0.813E+00 -.254E+02 -.131E+02 0.773E+00 0.254E+01 0.408E+01 -.158E+01 0.395E-04 0.166E-04 0.182E-04
-----------------------------------------------------------------------------------------------
-.425E+01 -.754E+01 -.113E+02 -.853E-13 -.391E-13 -.187E-13 0.423E+01 0.754E+01 0.113E+02 0.943E-03 0.152E-02 0.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72881 2.10470 4.95224 -0.113047 -0.031745 0.053941
5.71089 4.48973 4.13131 0.009149 -0.008931 -0.026601
3.22862 3.52674 6.70543 0.005805 0.029845 0.027635
3.73029 5.83747 5.38631 -0.020242 -0.002815 0.000569
3.33505 2.14309 5.82540 0.038911 0.002302 -0.023534
6.06730 2.92584 4.47881 0.060295 0.037598 -0.032498
3.00451 5.15497 6.69292 -0.021901 -0.004617 0.052064
5.12333 5.96947 4.52269 0.012486 0.022656 -0.033214
3.34101 1.00651 6.77954 0.006303 -0.009275 -0.000541
2.19284 2.07481 4.87439 -0.019918 -0.026114 -0.015735
6.57935 2.29383 3.23837 -0.003011 -0.021393 -0.012750
7.07353 2.88422 5.57645 0.012900 0.015225 0.010868
1.55180 5.46173 6.60359 0.013484 -0.004228 -0.010965
3.61235 5.68961 7.94109 -0.007732 0.000722 0.001730
3.12856 9.19199 4.38425 0.001857 0.010910 -0.020339
4.79850 6.69001 3.26676 0.012424 -0.015621 -0.005673
6.14263 6.69341 5.33047 0.013193 0.011342 0.031140
2.75149 8.58704 4.62054 -0.000953 -0.005860 0.003904
-----------------------------------------------------------------------------------
total drift: -0.015231 -0.001919 0.007690
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3647166681 eV
energy without entropy= -91.3788477489 energy(sigma->0) = -91.36942703
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.234 2.980 0.005 4.218
3 1.236 2.975 0.005 4.215
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.306 1.934
6 0.671 0.957 0.309 1.937
7 0.673 0.957 0.306 1.936
8 0.672 0.957 0.308 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
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 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 157.431
User time (sec): 156.671
System time (sec): 0.760
Elapsed time (sec): 157.607
Maximum memory used (kb): 890560.
Average memory used (kb): N/A
Minor page faults: 131871
Major page faults: 0
Voluntary context switches: 2199