./iterations/neb0_image08_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 09:54:01
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 0.474 0.212 0.494- 6 1.64 5 1.64
2 0.581 0.453 0.431- 8 1.63 6 1.64
3 0.318 0.354 0.664- 7 1.64 5 1.64
4 0.359 0.579 0.519- 7 1.64 8 1.65
5 0.335 0.214 0.580- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.611 0.294 0.453- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.296 0.517 0.658- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.505 0.597 0.443- 16 1.48 17 1.48 2 1.63 4 1.65
9 0.336 0.104 0.678- 5 1.48
10 0.223 0.202 0.483- 5 1.48
11 0.663 0.239 0.326- 6 1.48
12 0.709 0.278 0.564- 6 1.48
13 0.151 0.548 0.660- 7 1.49
14 0.368 0.577 0.774- 7 1.49
15 0.318 0.913 0.469- 18 0.75
16 0.477 0.651 0.308- 8 1.48
17 0.592 0.688 0.521- 8 1.48
18 0.293 0.853 0.507- 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)
0.474493430 0.212318300 0.493811560
0.581429120 0.452919820 0.430656090
0.318058530 0.354370200 0.664098300
0.359386190 0.578676390 0.519093270
0.334631580 0.214387330 0.579658980
0.610921860 0.293548360 0.453407900
0.296496220 0.517073660 0.657578990
0.504976700 0.596764920 0.443034710
0.335907180 0.104249610 0.678494200
0.223161810 0.201798380 0.482681510
0.663320270 0.238944060 0.325880330
0.709026170 0.278334870 0.563768470
0.150992480 0.547732260 0.659544680
0.367585450 0.576678800 0.773783710
0.318313740 0.912610600 0.469415170
0.477144530 0.650605420 0.307685080
0.591695860 0.688294450 0.521468530
0.292545000 0.853210400 0.506996300
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)
0.47449343 0.21231830 0.49381156
0.58142912 0.45291982 0.43065609
0.31805853 0.35437020 0.66409830
0.35938619 0.57867639 0.51909327
0.33463158 0.21438733 0.57965898
0.61092186 0.29354836 0.45340790
0.29649622 0.51707366 0.65757899
0.50497670 0.59676492 0.44303471
0.33590718 0.10424961 0.67849420
0.22316181 0.20179838 0.48268151
0.66332027 0.23894406 0.32588033
0.70902617 0.27833487 0.56376847
0.15099248 0.54773226 0.65954468
0.36758545 0.57667880 0.77378371
0.31831374 0.91261060 0.46941517
0.47714453 0.65060542 0.30768508
0.59169586 0.68829445 0.52146853
0.29254500 0.85321040 0.50699630
position of ions in cartesian coordinates (Angst):
4.74493430 2.12318300 4.93811560
5.81429120 4.52919820 4.30656090
3.18058530 3.54370200 6.64098300
3.59386190 5.78676390 5.19093270
3.34631580 2.14387330 5.79658980
6.10921860 2.93548360 4.53407900
2.96496220 5.17073660 6.57578990
5.04976700 5.96764920 4.43034710
3.35907180 1.04249610 6.78494200
2.23161810 2.01798380 4.82681510
6.63320270 2.38944060 3.25880330
7.09026170 2.78334870 5.63768470
1.50992480 5.47732260 6.59544680
3.67585450 5.76678800 7.73783710
3.18313740 9.12610600 4.69415170
4.77144530 6.50605420 3.07685080
5.91695860 6.88294450 5.21468530
2.92545000 8.53210400 5.06996300
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4067 (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) : 0.3753690E+03 (-0.1429018E+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 = 1090.39586009
-Hartree energ DENC = -2880.31731285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15503737
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144425
eigenvalues EBANDS = -267.59086646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.36898039 eV
energy without entropy = 375.36753614 energy(sigma->0) = 375.36849898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3717001E+03 (-0.3603080E+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 = 1090.39586009
-Hartree energ DENC = -2880.31731285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15503737
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00904336
eigenvalues EBANDS = -639.29856373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.66888223 eV
energy without entropy = 3.65983886 energy(sigma->0) = 3.66586777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1001392E+03 (-0.9978652E+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 = 1090.39586009
-Hartree energ DENC = -2880.31731285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15503737
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01396002
eigenvalues EBANDS = -739.44268327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.47032065 eV
energy without entropy = -96.48428067 energy(sigma->0) = -96.47497399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4800775E+01 (-0.4789823E+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 = 1090.39586009
-Hartree energ DENC = -2880.31731285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15503737
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01736884
eigenvalues EBANDS = -744.24686734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27109590 eV
energy without entropy = -101.28846474 energy(sigma->0) = -101.27688551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9522709E-01 (-0.9518656E-01)
number of electron 50.0000080 magnetization
augmentation part 2.7040289 magnetization
Broyden mixing:
rms(total) = 0.22808E+01 rms(broyden)= 0.22799E+01
rms(prec ) = 0.27830E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -2880.31731285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15503737
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01712472
eigenvalues EBANDS = -744.34185030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36632298 eV
energy without entropy = -101.38344770 energy(sigma->0) = -101.37203122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8700163E+01 (-0.3080930E+01)
number of electron 50.0000068 magnetization
augmentation part 2.1381103 magnetization
Broyden mixing:
rms(total) = 0.11958E+01 rms(broyden)= 0.11955E+01
rms(prec ) = 0.13283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
1.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -2982.39197593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00458558
PAW double counting = 3171.61960403 -3110.02329339
entropy T*S EENTRO = 0.01882106
eigenvalues EBANDS = -638.92491225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66615962 eV
energy without entropy = -92.68498068 energy(sigma->0) = -92.67243331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8802494E+00 (-0.1717000E+00)
number of electron 50.0000066 magnetization
augmentation part 2.0510584 magnetization
Broyden mixing:
rms(total) = 0.48012E+00 rms(broyden)= 0.48005E+00
rms(prec ) = 0.58347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
1.1127 1.4480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3009.17540401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21786327
PAW double counting = 4918.21087999 -4856.75259914
entropy T*S EENTRO = 0.01625909
eigenvalues EBANDS = -613.33392070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78591022 eV
energy without entropy = -91.80216931 energy(sigma->0) = -91.79132992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3755102E+00 (-0.5450690E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0695851 magnetization
Broyden mixing:
rms(total) = 0.16207E+00 rms(broyden)= 0.16206E+00
rms(prec ) = 0.22070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.1917 1.1139 1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3024.83480769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52680079
PAW double counting = 5701.39286747 -5639.94989264
entropy T*S EENTRO = 0.01439165
eigenvalues EBANDS = -598.59077090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41040005 eV
energy without entropy = -91.42479170 energy(sigma->0) = -91.41519726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8097709E-01 (-0.1301155E-01)
number of electron 50.0000065 magnetization
augmentation part 2.0721427 magnetization
Broyden mixing:
rms(total) = 0.42228E-01 rms(broyden)= 0.42207E-01
rms(prec ) = 0.85082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5848
2.4514 1.1000 1.1000 1.6877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3040.47341811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52260793
PAW double counting = 6002.52958603 -5941.14077325
entropy T*S EENTRO = 0.01420250
eigenvalues EBANDS = -583.81263933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32942296 eV
energy without entropy = -91.34362545 energy(sigma->0) = -91.33415712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.8483565E-02 (-0.4539088E-02)
number of electron 50.0000065 magnetization
augmentation part 2.0613500 magnetization
Broyden mixing:
rms(total) = 0.30483E-01 rms(broyden)= 0.30472E-01
rms(prec ) = 0.53159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6624
2.5052 2.5052 0.9571 1.1723 1.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3050.51415529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91855895
PAW double counting = 6019.00178225 -5957.62830255
entropy T*S EENTRO = 0.01458836
eigenvalues EBANDS = -574.14442240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32093939 eV
energy without entropy = -91.33552776 energy(sigma->0) = -91.32580218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4918740E-02 (-0.1463988E-02)
number of electron 50.0000065 magnetization
augmentation part 2.0695347 magnetization
Broyden mixing:
rms(total) = 0.15810E-01 rms(broyden)= 0.15801E-01
rms(prec ) = 0.30555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6804
2.8535 1.9901 1.9901 0.9434 1.1526 1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3051.59326654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81064532
PAW double counting = 5932.38310629 -5870.95890176
entropy T*S EENTRO = 0.01457044
eigenvalues EBANDS = -573.01302316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32585813 eV
energy without entropy = -91.34042857 energy(sigma->0) = -91.33071495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2824114E-02 (-0.2966427E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0691492 magnetization
Broyden mixing:
rms(total) = 0.10797E-01 rms(broyden)= 0.10797E-01
rms(prec ) = 0.18849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8509
3.9312 2.5477 2.1349 1.1693 1.1693 0.9363 1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3054.74813960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92283848
PAW double counting = 5956.47559826 -5895.05193408
entropy T*S EENTRO = 0.01454478
eigenvalues EBANDS = -569.97260137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32868225 eV
energy without entropy = -91.34322703 energy(sigma->0) = -91.33353051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3945110E-02 (-0.2717447E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0652860 magnetization
Broyden mixing:
rms(total) = 0.59421E-02 rms(broyden)= 0.59364E-02
rms(prec ) = 0.96158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8558
4.3354 2.4915 2.2338 1.5078 0.9745 1.0150 1.1443 1.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3056.68171648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95174317
PAW double counting = 5960.57915756 -5899.15921658
entropy T*S EENTRO = 0.01461812
eigenvalues EBANDS = -568.06822442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33262736 eV
energy without entropy = -91.34724548 energy(sigma->0) = -91.33750007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3368599E-02 (-0.9959863E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0673545 magnetization
Broyden mixing:
rms(total) = 0.28468E-02 rms(broyden)= 0.28440E-02
rms(prec ) = 0.49522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9895
5.8042 2.7030 2.4337 1.7776 1.1226 1.1226 0.9190 1.0113 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3056.76678396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93231015
PAW double counting = 5958.00113345 -5896.57727566
entropy T*S EENTRO = 0.01466573
eigenvalues EBANDS = -567.97105694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33599596 eV
energy without entropy = -91.35066168 energy(sigma->0) = -91.34088453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1320978E-02 (-0.1688231E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0669887 magnetization
Broyden mixing:
rms(total) = 0.18457E-02 rms(broyden)= 0.18453E-02
rms(prec ) = 0.31524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9636
6.1106 2.7623 2.1432 2.1432 0.9611 0.9611 1.1638 1.1638 1.1134 1.1134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3057.01636327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93883853
PAW double counting = 5960.71314815 -5899.29182232
entropy T*S EENTRO = 0.01465993
eigenvalues EBANDS = -567.72678924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33731694 eV
energy without entropy = -91.35197686 energy(sigma->0) = -91.34220358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1033197E-02 (-0.1630253E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0669687 magnetization
Broyden mixing:
rms(total) = 0.12161E-02 rms(broyden)= 0.12151E-02
rms(prec ) = 0.19189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0481
6.9364 3.3136 2.5349 2.0429 1.4711 1.1411 1.1411 0.9546 0.9546 1.0196
1.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3056.92361031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93072120
PAW double counting = 5957.35889214 -5895.93620935
entropy T*S EENTRO = 0.01461288
eigenvalues EBANDS = -567.81376797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33835013 eV
energy without entropy = -91.35296301 energy(sigma->0) = -91.34322109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3748561E-03 (-0.3760708E-05)
number of electron 50.0000065 magnetization
augmentation part 2.0667577 magnetization
Broyden mixing:
rms(total) = 0.10922E-02 rms(broyden)= 0.10920E-02
rms(prec ) = 0.14695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9724
7.0659 3.3817 2.5327 2.1300 1.6161 1.1385 1.1385 0.9502 0.9502 0.9437
0.9437 0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3056.96933883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93358128
PAW double counting = 5959.11835325 -5897.69637744
entropy T*S EENTRO = 0.01462315
eigenvalues EBANDS = -567.77057769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33872499 eV
energy without entropy = -91.35334814 energy(sigma->0) = -91.34359937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1016843E-03 (-0.1121069E-05)
number of electron 50.0000065 magnetization
augmentation part 2.0667898 magnetization
Broyden mixing:
rms(total) = 0.49281E-03 rms(broyden)= 0.49262E-03
rms(prec ) = 0.74253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0917
7.4729 4.2149 2.5595 2.5595 1.7969 1.1012 1.1012 1.1530 1.1530 1.1929
0.9662 0.9662 0.9545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3056.94455439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93232208
PAW double counting = 5958.04292895 -5896.62071204
entropy T*S EENTRO = 0.01463572
eigenvalues EBANDS = -567.79445828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33882667 eV
energy without entropy = -91.35346240 energy(sigma->0) = -91.34370525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 516
total energy-change (2. order) :-0.1493700E-03 (-0.2586038E-05)
number of electron 50.0000065 magnetization
augmentation part 2.0667968 magnetization
Broyden mixing:
rms(total) = 0.48514E-03 rms(broyden)= 0.48471E-03
rms(prec ) = 0.62703E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0254
7.5824 4.3874 2.5601 2.5601 1.8612 1.0862 1.0862 1.1528 1.1528 1.2293
0.9250 0.9250 0.9236 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3056.91611103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93129779
PAW double counting = 5957.35753875 -5895.93526327
entropy T*S EENTRO = 0.01464487
eigenvalues EBANDS = -567.82209444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33897604 eV
energy without entropy = -91.35362092 energy(sigma->0) = -91.34385767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1273267E-04 (-0.1763112E-06)
number of electron 50.0000065 magnetization
augmentation part 2.0667632 magnetization
Broyden mixing:
rms(total) = 0.30049E-03 rms(broyden)= 0.30047E-03
rms(prec ) = 0.39581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0312
7.7367 4.5410 2.6543 2.4998 1.9054 1.2686 1.2686 1.1528 1.1528 1.1533
1.1533 1.1761 0.9575 0.9575 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3056.92978287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93212431
PAW double counting = 5957.77640465 -5896.35430487
entropy T*S EENTRO = 0.01463881
eigenvalues EBANDS = -567.80908009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33898878 eV
energy without entropy = -91.35362758 energy(sigma->0) = -91.34386838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1851529E-04 (-0.5889466E-06)
number of electron 50.0000065 magnetization
augmentation part 2.0666711 magnetization
Broyden mixing:
rms(total) = 0.27832E-03 rms(broyden)= 0.27789E-03
rms(prec ) = 0.35970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0186
7.8650 4.7777 2.8407 2.5209 2.0351 1.9108 1.1850 1.1850 1.1278 1.1278
0.9720 0.9720 0.9525 0.9525 0.9365 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3056.94172903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93279821
PAW double counting = 5958.02138211 -5896.59947020
entropy T*S EENTRO = 0.01462939
eigenvalues EBANDS = -567.79762905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33900729 eV
energy without entropy = -91.35363668 energy(sigma->0) = -91.34388375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.6364772E-05 (-0.1353183E-06)
number of electron 50.0000065 magnetization
augmentation part 2.0666711 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1090.39586009
-Hartree energ DENC = -3056.93393202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93235257
PAW double counting = 5957.84314956 -5896.42113831
entropy T*S EENTRO = 0.01463337
eigenvalues EBANDS = -567.80509011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33901366 eV
energy without entropy = -91.35364703 energy(sigma->0) = -91.34389145
--------------------------------------------------------------------------------------------------------
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 -79.7358 2 -79.7695 3 -79.7210 4 -79.7280 5 -93.1258
6 -93.1423 7 -93.1371 8 -93.1618 9 -39.6916 10 -39.6624
11 -39.6765 12 -39.6367 13 -39.7112 14 -39.6704 15 -40.4531
16 -39.7094 17 -39.6766 18 -40.4593
E-fermi : -5.7018 XC(G=0): -2.5888 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3569 2.00000
2 -23.8322 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
13.687 -16.771 -0.040 -0.022 0.001 0.050 0.027 -0.001
-16.771 20.580 0.051 0.028 -0.001 -0.064 -0.035 0.002
-0.040 0.051 -10.256 0.010 -0.037 12.670 -0.013 0.049
-0.022 0.028 0.010 -10.258 0.061 -0.013 12.672 -0.082
0.001 -0.001 -0.037 0.061 -10.359 0.049 -0.082 12.808
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0.027 -0.035 -0.013 12.672 -0.082 0.017 -15.575 0.110
-0.001 0.002 0.049 -0.082 12.808 -0.066 0.110 -15.757
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.140 0.075 -0.004 0.057 0.030 -0.002
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0.140 0.129 2.262 -0.024 0.074 0.277 -0.014 0.050
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-0.002 -0.001 0.050 -0.083 0.421 0.014 -0.023 0.080
------------------------ 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 243.47234 1286.02437 -439.10295 -80.97572 -85.16559 -688.50796
Hartree 917.86316 1720.14444 418.91978 -58.32712 -52.74555 -447.19114
E(xc) -204.68504 -204.04392 -205.07566 -0.01620 -0.12577 -0.59602
Local -1738.94225 -3561.48222 -572.76986 139.07318 132.65048 1112.62648
n-local 15.04728 13.68538 15.67754 -0.06541 0.06554 0.69408
augment 7.56732 6.97496 8.06422 0.04440 0.13137 0.73717
Kinetic 749.58531 729.07806 764.34230 0.32181 5.22462 22.22441
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5588194 -2.0858609 -2.4115711 0.0549450 0.0351090 -0.0129694
in kB -4.0996825 -3.3419191 -3.8637646 0.0880316 0.0562508 -0.0207792
external PRESSURE = -3.7684554 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 0.185E+03 0.636E+02 0.353E+02 -.202E+03 -.725E+02 -.477E+00 0.162E+02 0.888E+01 0.219E-04 -.315E-03 -.195E-03
-.162E+03 -.507E+02 0.106E+03 0.171E+03 0.536E+02 -.113E+03 -.955E+01 -.286E+01 0.708E+01 -.241E-04 0.132E-03 -.145E-03
0.920E+02 0.515E+02 -.184E+03 -.910E+02 -.561E+02 0.202E+03 -.970E+00 0.467E+01 -.179E+02 -.130E-03 0.340E-04 0.311E-04
0.114E+03 -.148E+03 0.555E+02 -.130E+03 0.157E+03 -.682E+02 0.156E+02 -.846E+01 0.125E+02 0.158E-03 0.310E-03 -.141E-04
0.110E+03 0.141E+03 -.231E+02 -.113E+03 -.143E+03 0.231E+02 0.262E+01 0.249E+01 0.371E-01 0.237E-03 -.393E-03 -.291E-03
-.166E+03 0.829E+02 0.424E+02 0.169E+03 -.845E+02 -.424E+02 -.322E+01 0.163E+01 0.257E-01 -.376E-03 0.387E-03 -.621E-04
0.103E+03 -.938E+02 -.133E+03 -.104E+03 0.958E+02 0.135E+03 0.943E+00 -.209E+01 -.205E+01 0.203E-04 0.481E-03 0.548E-04
-.686E+02 -.153E+03 0.768E+02 0.699E+02 0.156E+03 -.777E+02 -.153E+01 -.311E+01 0.916E+00 0.133E-03 -.394E-03 -.311E-04
0.880E+01 0.392E+02 -.342E+02 -.875E+01 -.417E+02 0.365E+02 -.218E-01 0.241E+01 -.217E+01 -.101E-04 -.670E-04 -.989E-05
0.443E+02 0.177E+02 0.276E+02 -.468E+02 -.180E+02 -.297E+02 0.240E+01 0.271E+00 0.210E+01 0.283E-04 -.266E-04 0.885E-05
-.289E+02 0.228E+02 0.420E+02 0.300E+02 -.240E+02 -.448E+02 -.115E+01 0.117E+01 0.277E+01 -.199E-04 0.229E-05 -.253E-04
-.443E+02 0.129E+02 -.286E+02 0.465E+02 -.132E+02 0.311E+02 -.211E+01 0.335E+00 -.237E+01 -.236E-04 0.259E-04 0.619E-05
0.499E+02 -.167E+02 -.128E+02 -.530E+02 0.174E+02 0.129E+02 0.313E+01 -.654E+00 -.474E-01 0.189E-04 0.239E-04 0.596E-04
-.998E+01 -.253E+02 -.484E+02 0.115E+02 0.265E+02 0.509E+02 -.152E+01 -.128E+01 -.249E+01 -.100E-04 0.601E-04 0.276E-04
0.240E+01 -.142E+02 0.169E+02 -.627E+00 0.182E+02 -.195E+02 -.174E+01 -.401E+01 0.256E+01 0.420E-04 -.272E-04 0.445E-04
0.137E+01 -.268E+02 0.478E+02 -.199E+01 0.279E+02 -.508E+02 0.612E+00 -.118E+01 0.294E+01 0.222E-04 0.953E-05 -.114E-05
-.343E+02 -.376E+02 -.160E+02 0.362E+02 0.397E+02 0.177E+02 -.187E+01 -.197E+01 -.168E+01 -.716E-04 -.139E-04 -.246E-04
0.187E+02 0.587E+01 -.719E+01 -.205E+02 -.998E+01 0.976E+01 0.176E+01 0.405E+01 -.254E+01 0.748E-04 0.337E-04 0.135E-04
-----------------------------------------------------------------------------------------------
-.297E+01 -.765E+01 -.860E+01 -.426E-13 -.124E-12 0.817E-13 0.294E+01 0.763E+01 0.860E+01 0.913E-04 0.262E-03 -.554E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74493 2.12318 4.93812 -0.039702 -0.038478 -0.019199
5.81429 4.52920 4.30656 0.033598 -0.022202 -0.049656
3.18059 3.54370 6.64098 0.028874 0.019175 0.033698
3.59386 5.78676 5.19093 0.151755 0.065078 -0.187826
3.34632 2.14387 5.79659 -0.059865 0.057616 0.037226
6.10922 2.93548 4.53408 0.106435 0.025518 -0.022226
2.96496 5.17074 6.57579 -0.079541 -0.036470 0.143020
5.04977 5.96765 4.43035 -0.161319 0.063744 0.052800
3.35907 1.04250 6.78494 0.032162 -0.067803 0.038137
2.23162 2.01798 4.82682 -0.098036 -0.043699 -0.059870
6.63320 2.38944 3.25880 -0.026832 -0.068044 -0.032547
7.09026 2.78335 5.63768 0.077358 0.020810 0.055482
1.50992 5.47732 6.59545 0.019850 0.008190 -0.031092
3.67585 5.76679 7.73784 -0.006935 -0.012534 0.059306
3.18314 9.12611 4.69415 0.029325 0.069556 -0.059888
4.77145 6.50605 3.07685 -0.003539 -0.025843 -0.039998
5.91696 6.88294 5.21469 0.025937 0.048327 0.058203
2.92545 8.53210 5.06996 -0.029524 -0.062941 0.024427
-----------------------------------------------------------------------------------
total drift: -0.028621 -0.013460 0.005744
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3390136553 eV
energy without entropy= -91.3536470259 energy(sigma->0) = -91.34389145
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.218
2 1.232 2.988 0.004 4.224
3 1.236 2.976 0.005 4.216
4 1.238 2.968 0.005 4.212
5 0.674 0.960 0.309 1.942
6 0.671 0.960 0.313 1.944
7 0.674 0.961 0.308 1.942
8 0.672 0.957 0.307 1.937
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.76 1.26 26.18
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.972
User time (sec): 156.648
System time (sec): 1.324
Elapsed time (sec): 158.238
Maximum memory used (kb): 887708.
Average memory used (kb): N/A
Minor page faults: 154019
Major page faults: 0
Voluntary context switches: 4225