iterations/neb0_image09_iter107_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 01:28:09
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.214 0.494- 6 1.64 5 1.64
2 0.562 0.452 0.401- 8 1.64 6 1.64
3 0.327 0.353 0.676- 7 1.64 5 1.65
4 0.370 0.583 0.539- 8 1.64 7 1.65
5 0.335 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.515 0.670- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.339 0.101 0.680- 5 1.48
10 0.218 0.210 0.494- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.538 0.657- 7 1.49
14 0.351 0.575 0.795- 7 1.49
15 0.323 0.882 0.415- 18 0.75
16 0.477 0.678 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.305 0.852 0.481- 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)
0.471921450 0.214438860 0.494335740
0.561592890 0.452194780 0.401091550
0.327369000 0.353463840 0.676137680
0.370065660 0.582974620 0.539412590
0.335372680 0.216149650 0.585659210
0.603306550 0.299429430 0.444756340
0.296840030 0.514957550 0.670464450
0.507222260 0.598839380 0.451249310
0.339106700 0.101250030 0.679599510
0.218098950 0.210378750 0.494089110
0.658964020 0.231928500 0.325017880
0.702050600 0.306814390 0.556113450
0.150566260 0.538188370 0.657025340
0.351378850 0.574943670 0.795099050
0.322878050 0.881742270 0.415123000
0.476651690 0.678402500 0.329730740
0.611824590 0.664000550 0.534875110
0.304875940 0.852420850 0.481277920
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)
0.47192145 0.21443886 0.49433574
0.56159289 0.45219478 0.40109155
0.32736900 0.35346384 0.67613768
0.37006566 0.58297462 0.53941259
0.33537268 0.21614965 0.58565921
0.60330655 0.29942943 0.44475634
0.29684003 0.51495755 0.67046445
0.50722226 0.59883938 0.45124931
0.33910670 0.10125003 0.67959951
0.21809895 0.21037875 0.49408911
0.65896402 0.23192850 0.32501788
0.70205060 0.30681439 0.55611345
0.15056626 0.53818837 0.65702534
0.35137885 0.57494367 0.79509905
0.32287805 0.88174227 0.41512300
0.47665169 0.67840250 0.32973074
0.61182459 0.66400055 0.53487511
0.30487594 0.85242085 0.48127792
position of ions in cartesian coordinates (Angst):
4.71921450 2.14438860 4.94335740
5.61592890 4.52194780 4.01091550
3.27369000 3.53463840 6.76137680
3.70065660 5.82974620 5.39412590
3.35372680 2.16149650 5.85659210
6.03306550 2.99429430 4.44756340
2.96840030 5.14957550 6.70464450
5.07222260 5.98839380 4.51249310
3.39106700 1.01250030 6.79599510
2.18098950 2.10378750 4.94089110
6.58964020 2.31928500 3.25017880
7.02050600 3.06814390 5.56113450
1.50566260 5.38188370 6.57025340
3.51378850 5.74943670 7.95099050
3.22878050 8.81742270 4.15123000
4.76651690 6.78402500 3.29730740
6.11824590 6.64000550 5.34875110
3.04875940 8.52420850 4.81277920
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 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) : 0.3748674E+03 (-0.1428323E+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 = 1078.97340930
-Hartree energ DENC = -2869.91466456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10159624
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01869434
eigenvalues EBANDS = -267.03641883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.86743449 eV
energy without entropy = 374.84874015 energy(sigma->0) = 374.86120304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723824E+03 (-0.3600390E+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 = 1078.97340930
-Hartree energ DENC = -2869.91466456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10159624
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00393632
eigenvalues EBANDS = -639.40410468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.48499061 eV
energy without entropy = 2.48105429 energy(sigma->0) = 2.48367851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9932056E+02 (-0.9898595E+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 = 1078.97340930
-Hartree energ DENC = -2869.91466456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10159624
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01440233
eigenvalues EBANDS = -738.73512774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.83556644 eV
energy without entropy = -96.84996877 energy(sigma->0) = -96.84036722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4429388E+01 (-0.4420254E+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 = 1078.97340930
-Hartree energ DENC = -2869.91466456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10159624
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01837867
eigenvalues EBANDS = -743.16849251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26495486 eV
energy without entropy = -101.28333353 energy(sigma->0) = -101.27108108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8662832E-01 (-0.8658994E-01)
number of electron 50.0000027 magnetization
augmentation part 2.7006527 magnetization
Broyden mixing:
rms(total) = 0.22729E+01 rms(broyden)= 0.22720E+01
rms(prec ) = 0.27762E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -2869.91466456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10159624
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01805111
eigenvalues EBANDS = -743.25479326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35158318 eV
energy without entropy = -101.36963429 energy(sigma->0) = -101.35760021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8674618E+01 (-0.3089247E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1325599 magnetization
Broyden mixing:
rms(total) = 0.11929E+01 rms(broyden)= 0.11925E+01
rms(prec ) = 0.13254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
1.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -2971.97454206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93996527
PAW double counting = 3159.86331106 -3098.25713832
entropy T*S EENTRO = 0.01682709
eigenvalues EBANDS = -637.87394875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67696521 eV
energy without entropy = -92.69379230 energy(sigma->0) = -92.68257424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8739160E+00 (-0.1715573E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0463392 magnetization
Broyden mixing:
rms(total) = 0.47979E+00 rms(broyden)= 0.47972E+00
rms(prec ) = 0.58386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1118 1.4413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -2998.48982383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12776310
PAW double counting = 4884.43871966 -4822.96004731
entropy T*S EENTRO = 0.01492684
eigenvalues EBANDS = -612.54314820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80304924 eV
energy without entropy = -91.81797608 energy(sigma->0) = -91.80802486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3777100E+00 (-0.5428107E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0649898 magnetization
Broyden mixing:
rms(total) = 0.16324E+00 rms(broyden)= 0.16323E+00
rms(prec ) = 0.22256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1955 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -3014.20616028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43349975
PAW double counting = 5656.06445153 -5594.59823794
entropy T*S EENTRO = 0.01380272
eigenvalues EBANDS = -597.74125549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42533921 eV
energy without entropy = -91.43914193 energy(sigma->0) = -91.42994012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8239180E-01 (-0.1319287E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0674087 magnetization
Broyden mixing:
rms(total) = 0.42482E-01 rms(broyden)= 0.42460E-01
rms(prec ) = 0.85944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5855
2.4431 1.0972 1.0972 1.7043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -3030.00728656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43701086
PAW double counting = 5959.29183254 -5897.87816376
entropy T*S EENTRO = 0.01374747
eigenvalues EBANDS = -582.80864846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34294741 eV
energy without entropy = -91.35669488 energy(sigma->0) = -91.34752990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8783095E-02 (-0.4633884E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0566338 magnetization
Broyden mixing:
rms(total) = 0.30492E-01 rms(broyden)= 0.30480E-01
rms(prec ) = 0.53476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6495
2.4832 2.4832 0.9520 1.1645 1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -3040.07535121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82956499
PAW double counting = 5971.27472623 -5909.87642177
entropy T*S EENTRO = 0.01402990
eigenvalues EBANDS = -573.10927296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33416432 eV
energy without entropy = -91.34819422 energy(sigma->0) = -91.33884095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4443781E-02 (-0.1337579E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0641379 magnetization
Broyden mixing:
rms(total) = 0.14396E-01 rms(broyden)= 0.14388E-01
rms(prec ) = 0.30021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6631
2.8153 1.9462 1.9462 0.9501 1.1603 1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -3041.19107580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72998562
PAW double counting = 5889.64142996 -5828.19482914
entropy T*S EENTRO = 0.01397000
eigenvalues EBANDS = -571.94664922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33860810 eV
energy without entropy = -91.35257810 energy(sigma->0) = -91.34326477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2906406E-02 (-0.2966469E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0645664 magnetization
Broyden mixing:
rms(total) = 0.11632E-01 rms(broyden)= 0.11631E-01
rms(prec ) = 0.19762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7960
3.6857 2.5624 2.0173 0.9707 1.0299 1.1529 1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -3044.25055451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83026898
PAW double counting = 5906.51692213 -5845.06764094
entropy T*S EENTRO = 0.01393485
eigenvalues EBANDS = -568.99300552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34151451 eV
energy without entropy = -91.35544936 energy(sigma->0) = -91.34615946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3924968E-02 (-0.1849625E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0615373 magnetization
Broyden mixing:
rms(total) = 0.44254E-02 rms(broyden)= 0.44208E-02
rms(prec ) = 0.87267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8754
4.5094 2.5605 2.1757 1.4824 0.9846 0.9846 1.1530 1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -3045.97220835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85110630
PAW double counting = 5909.94757298 -5848.50059185
entropy T*S EENTRO = 0.01397923
eigenvalues EBANDS = -567.29385828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34543948 eV
energy without entropy = -91.35941870 energy(sigma->0) = -91.35009922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3300258E-02 (-0.5291322E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0615323 magnetization
Broyden mixing:
rms(total) = 0.31325E-02 rms(broyden)= 0.31310E-02
rms(prec ) = 0.52451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9433
5.5832 2.6765 2.3950 1.5931 0.9173 1.0735 1.0735 1.0886 1.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -3046.50463592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85437249
PAW double counting = 5914.94151118 -5853.49467966
entropy T*S EENTRO = 0.01401285
eigenvalues EBANDS = -566.76788116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34873973 eV
energy without entropy = -91.36275258 energy(sigma->0) = -91.35341068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1590369E-02 (-0.1388366E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0611221 magnetization
Broyden mixing:
rms(total) = 0.31869E-02 rms(broyden)= 0.31866E-02
rms(prec ) = 0.44665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9996
6.2240 2.7677 2.2733 2.0866 0.9616 0.9616 1.2076 1.2076 1.1530 1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -3046.71980942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85890190
PAW double counting = 5916.18057511 -5854.73547530
entropy T*S EENTRO = 0.01399968
eigenvalues EBANDS = -566.55708256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35033010 eV
energy without entropy = -91.36432978 energy(sigma->0) = -91.35499666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1263147E-02 (-0.3339905E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0623693 magnetization
Broyden mixing:
rms(total) = 0.20003E-02 rms(broyden)= 0.19981E-02
rms(prec ) = 0.27167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0131
6.8803 3.2353 2.5301 1.9978 1.1560 1.1560 1.2284 0.9481 0.9481 1.0318
1.0318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -3046.50937855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84217200
PAW double counting = 5907.89177883 -5846.44345629
entropy T*S EENTRO = 0.01397332
eigenvalues EBANDS = -566.75524306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35159325 eV
energy without entropy = -91.36556657 energy(sigma->0) = -91.35625102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2375309E-03 (-0.3945690E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0622198 magnetization
Broyden mixing:
rms(total) = 0.12632E-02 rms(broyden)= 0.12631E-02
rms(prec ) = 0.16581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0030
7.0843 3.4076 2.5583 2.1727 1.5707 1.1475 1.1475 1.1316 1.1316 0.9356
0.9356 0.8126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -3046.55301230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84463091
PAW double counting = 5909.88913975 -5848.44172931
entropy T*S EENTRO = 0.01399062
eigenvalues EBANDS = -566.71341095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35183078 eV
energy without entropy = -91.36582140 energy(sigma->0) = -91.35649432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.2428669E-03 (-0.5025511E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0620634 magnetization
Broyden mixing:
rms(total) = 0.98976E-03 rms(broyden)= 0.98906E-03
rms(prec ) = 0.12550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0330
7.3311 4.1361 2.5732 2.4716 1.8223 1.1463 1.1463 1.0680 1.0680 0.9092
0.9092 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -3046.52596465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84366657
PAW double counting = 5909.85605586 -5848.40860317
entropy T*S EENTRO = 0.01400047
eigenvalues EBANDS = -566.73978922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35207365 eV
energy without entropy = -91.36607411 energy(sigma->0) = -91.35674047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7431479E-04 (-0.7062790E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0619781 magnetization
Broyden mixing:
rms(total) = 0.53356E-03 rms(broyden)= 0.53348E-03
rms(prec ) = 0.68920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0238
7.5892 4.2789 2.6718 2.3814 1.9036 1.0977 1.0977 1.1605 1.1605 1.1004
1.1004 0.9329 0.9289 0.9289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -3046.52203224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84381951
PAW double counting = 5910.30547549 -5848.85821228
entropy T*S EENTRO = 0.01399455
eigenvalues EBANDS = -566.74375349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35214796 eV
energy without entropy = -91.36614251 energy(sigma->0) = -91.35681281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3380818E-04 (-0.1762513E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0618721 magnetization
Broyden mixing:
rms(total) = 0.45864E-03 rms(broyden)= 0.45792E-03
rms(prec ) = 0.59916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0025
7.7446 4.4968 2.6281 2.6281 1.7101 1.6041 0.9897 0.9897 1.1663 1.1663
1.1305 1.1305 0.9226 0.9226 0.8073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -3046.53507760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84472207
PAW double counting = 5910.64205597 -5849.19498700
entropy T*S EENTRO = 0.01398649
eigenvalues EBANDS = -566.73144221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35218177 eV
energy without entropy = -91.36616826 energy(sigma->0) = -91.35684393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1781518E-04 (-0.3214906E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0618860 magnetization
Broyden mixing:
rms(total) = 0.32523E-03 rms(broyden)= 0.32520E-03
rms(prec ) = 0.41376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0104
7.9023 4.7954 2.7577 2.6565 1.9110 1.9110 1.0166 1.0166 1.1839 1.1839
1.1135 1.1135 0.9253 0.9253 0.8769 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -3046.52810723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84430228
PAW double counting = 5910.72646581 -5849.27935145
entropy T*S EENTRO = 0.01399038
eigenvalues EBANDS = -566.73805987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35219959 eV
energy without entropy = -91.36618997 energy(sigma->0) = -91.35686305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.5256360E-05 (-0.2378639E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0618860 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.97340930
-Hartree energ DENC = -3046.52950573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84440549
PAW double counting = 5910.85683822 -5849.40975004
entropy T*S EENTRO = 0.01399281
eigenvalues EBANDS = -566.73674609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35220484 eV
energy without entropy = -91.36619766 energy(sigma->0) = -91.35686911
--------------------------------------------------------------------------------------------------------
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 -79.6919 2 -79.6837 3 -79.7425 4 -79.7474 5 -93.1494
6 -93.1162 7 -93.1915 8 -93.1100 9 -39.7001 10 -39.6660
11 -39.6850 12 -39.6330 13 -39.7303 14 -39.7233 15 -40.4318
16 -39.6523 17 -39.6339 18 -40.4407
E-fermi : -5.7211 XC(G=0): -2.5949 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3300 2.00000
2 -23.8057 2.00000
3 -23.7935 2.00000
4 -23.2471 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
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-16.762 20.569 0.052 0.026 -0.003 -0.066 -0.033 0.004
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-0.020 0.026 0.013 -10.255 0.065 -0.018 12.669 -0.087
0.002 -0.003 -0.037 0.065 -10.343 0.050 -0.087 12.786
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0.025 -0.033 -0.018 12.669 -0.087 0.024 -15.569 0.118
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.002 0.051 -0.089 0.410 0.014 -0.025 0.077
------------------------ 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 85.17103 1246.27705 -252.47679 -69.77307 -59.23780 -732.76744
Hartree 792.88492 1697.00821 556.63201 -52.56630 -39.08833 -473.65957
E(xc) -204.66493 -204.07720 -204.73893 -0.03739 -0.10393 -0.64356
Local -1458.60038 -3503.55198 -889.20271 121.83143 94.45625 1181.34465
n-local 15.26865 14.40781 14.79640 -0.03589 0.30193 0.67146
augment 7.62681 6.98515 7.89709 0.03324 0.06765 0.79978
Kinetic 752.07020 732.96651 756.54863 0.39923 3.62598 24.10927
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7106485 -2.4513942 -3.0112365 -0.1487503 0.0217353 -0.1454063
in kB -4.3429396 -3.9275682 -4.8245348 -0.2383244 0.0348238 -0.2329666
external PRESSURE = -4.3650142 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.188E+03 0.587E+02 0.360E+02 -.205E+03 -.670E+02 -.934E+00 0.168E+02 0.831E+01 0.137E-04 -.134E-03 0.154E-04
-.120E+03 -.415E+02 0.168E+03 0.122E+03 0.427E+02 -.187E+03 -.242E+01 -.119E+01 0.187E+02 0.139E-03 0.215E-03 -.237E-03
0.734E+02 0.548E+02 -.191E+03 -.689E+02 -.598E+02 0.209E+03 -.447E+01 0.499E+01 -.188E+02 0.153E-04 -.601E-04 0.530E-03
0.951E+02 -.156E+03 0.184E+02 -.108E+03 0.166E+03 -.265E+02 0.129E+02 -.999E+01 0.829E+01 0.666E-04 0.932E-04 0.930E-05
0.113E+03 0.141E+03 -.241E+02 -.116E+03 -.143E+03 0.241E+02 0.256E+01 0.221E+01 0.130E-01 -.219E-04 0.323E-03 0.349E-03
-.168E+03 0.781E+02 0.407E+02 0.172E+03 -.790E+02 -.406E+02 -.331E+01 0.967E+00 -.136E+00 -.213E-04 0.136E-03 -.667E-04
0.110E+03 -.900E+02 -.129E+03 -.112E+03 0.916E+02 0.132E+03 0.185E+01 -.151E+01 -.241E+01 0.153E-03 -.363E-03 0.831E-04
-.798E+02 -.153E+03 0.588E+02 0.817E+02 0.156E+03 -.593E+02 -.169E+01 -.286E+01 0.394E+00 -.329E-04 -.745E-04 0.522E-05
0.831E+01 0.404E+02 -.322E+02 -.822E+01 -.429E+02 0.343E+02 -.837E-01 0.248E+01 -.204E+01 -.298E-04 -.385E-04 0.479E-04
0.459E+02 0.165E+02 0.253E+02 -.483E+02 -.167E+02 -.272E+02 0.249E+01 0.130E+00 0.195E+01 -.409E-04 0.599E-05 0.170E-04
-.299E+02 0.255E+02 0.394E+02 0.311E+02 -.270E+02 -.420E+02 -.121E+01 0.146E+01 0.261E+01 0.327E-04 -.129E-04 -.683E-04
-.459E+02 0.726E+01 -.283E+02 0.480E+02 -.713E+01 0.307E+02 -.209E+01 -.155E+00 -.235E+01 0.397E-04 0.321E-04 0.412E-04
0.513E+02 -.148E+02 -.864E+01 -.544E+02 0.153E+02 0.834E+01 0.314E+01 -.498E+00 0.288E+00 -.388E-04 -.168E-04 0.555E-04
-.509E+01 -.247E+02 -.484E+02 0.627E+01 0.260E+02 0.511E+02 -.117E+01 -.128E+01 -.268E+01 0.138E-04 0.142E-04 0.595E-04
0.474E+01 -.128E+02 0.282E+02 -.348E+01 0.149E+02 -.329E+02 -.123E+01 -.200E+01 0.456E+01 0.430E-04 -.124E-05 0.289E-04
0.901E+00 -.322E+02 0.428E+02 -.158E+01 0.339E+02 -.454E+02 0.661E+00 -.173E+01 0.264E+01 0.243E-04 0.444E-04 -.499E-04
-.399E+02 -.322E+02 -.191E+02 0.421E+02 0.336E+02 0.209E+02 -.222E+01 -.139E+01 -.176E+01 -.134E-05 0.130E-04 0.127E-04
0.167E+02 -.265E+01 -.124E+02 -.180E+02 0.565E+00 0.171E+02 0.125E+01 0.204E+01 -.454E+01 0.504E-04 0.163E-04 0.131E-04
-----------------------------------------------------------------------------------------------
-.403E+01 -.853E+01 -.131E+02 -.107E-13 0.697E-13 -.107E-13 0.400E+01 0.850E+01 0.131E+02 0.404E-03 0.192E-03 0.846E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71921 2.14439 4.94336 -0.026469 -0.038589 0.024269
5.61593 4.52195 4.01092 -0.000178 -0.020989 -0.023201
3.27369 3.53464 6.76138 -0.003642 0.022898 0.033853
3.70066 5.82975 5.39413 -0.218670 -0.053912 0.184304
3.35373 2.16150 5.85659 0.003862 -0.011786 -0.011668
6.03307 2.99429 4.44756 0.025026 0.024085 -0.019877
2.96840 5.14958 6.70464 0.055461 0.036792 -0.097195
5.07222 5.98839 4.51249 0.155872 0.047237 -0.133276
3.39107 1.01250 6.79600 0.008006 -0.004718 -0.007984
2.18099 2.10379 4.94089 -0.008043 -0.021347 -0.002386
6.58964 2.31929 3.25018 0.000071 -0.022467 -0.003958
7.02051 3.06814 5.56113 0.017405 -0.021991 0.015077
1.50566 5.38188 6.57025 0.009187 0.008400 -0.018003
3.51379 5.74944 7.95099 0.006320 -0.005671 0.004039
3.22878 8.81742 4.15123 0.034672 0.119719 -0.160588
4.76652 6.78402 3.29731 -0.018046 -0.025628 0.025994
6.11825 6.64001 5.34875 0.023238 0.010092 0.029272
3.04876 8.52421 4.81278 -0.064073 -0.042126 0.161329
-----------------------------------------------------------------------------------
total drift: -0.028180 -0.033443 -0.004093
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3522048420 eV
energy without entropy= -91.3661976567 energy(sigma->0) = -91.35686911
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.235 2.976 0.005 4.216
5 0.673 0.956 0.305 1.933
6 0.672 0.958 0.308 1.938
7 0.673 0.955 0.304 1.931
8 0.673 0.960 0.309 1.941
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 0.158 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 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.25 26.15
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.274
User time (sec): 157.999
System time (sec): 1.276
Elapsed time (sec): 159.567
Maximum memory used (kb): 891408.
Average memory used (kb): N/A
Minor page faults: 158228
Major page faults: 0
Voluntary context switches: 5366