iterations/neb0_image03_iter242_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 07:47:55
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 0.456 0.268 0.490- 5 1.64 6 1.64
2 0.535 0.495 0.368- 6 1.64 8 1.65
3 0.303 0.352 0.699- 5 1.64 7 1.64
4 0.310 0.619 0.633- 18 0.98 7 1.66
5 0.323 0.239 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.584 0.351 0.430- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.255 0.504 0.739- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.566 0.657 0.361- 16 1.49 17 1.50 15 1.50 2 1.65
9 0.341 0.108 0.649- 5 1.48
10 0.207 0.239 0.490- 5 1.49
11 0.643 0.270 0.319- 6 1.49
12 0.683 0.376 0.539- 6 1.50
13 0.106 0.507 0.741- 7 1.49
14 0.316 0.537 0.870- 7 1.48
15 0.436 0.724 0.328- 8 1.50
16 0.666 0.685 0.255- 8 1.49
17 0.620 0.708 0.491- 8 1.50
18 0.261 0.632 0.550- 4 0.98
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)
0.455520740 0.268140090 0.489727240
0.534739850 0.495099880 0.367815950
0.303125880 0.352312870 0.698769430
0.310154120 0.619101350 0.632869960
0.323321590 0.239006720 0.581764300
0.583551700 0.350740070 0.429736810
0.254992270 0.504171120 0.738595850
0.565739540 0.657187100 0.360930420
0.341336030 0.108192880 0.648632710
0.206510740 0.239486930 0.489824410
0.643049470 0.269592840 0.319456340
0.683078660 0.376164990 0.538635860
0.105897540 0.506947790 0.741188190
0.316447030 0.537070650 0.869687630
0.435773730 0.724193150 0.328224390
0.666105460 0.685458870 0.254609570
0.619820340 0.708121120 0.490993650
0.260921510 0.631529630 0.549594940
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)
0.45552074 0.26814009 0.48972724
0.53473985 0.49509988 0.36781595
0.30312588 0.35231287 0.69876943
0.31015412 0.61910135 0.63286996
0.32332159 0.23900672 0.58176430
0.58355170 0.35074007 0.42973681
0.25499227 0.50417112 0.73859585
0.56573954 0.65718710 0.36093042
0.34133603 0.10819288 0.64863271
0.20651074 0.23948693 0.48982441
0.64304947 0.26959284 0.31945634
0.68307866 0.37616499 0.53863586
0.10589754 0.50694779 0.74118819
0.31644703 0.53707065 0.86968763
0.43577373 0.72419315 0.32822439
0.66610546 0.68545887 0.25460957
0.61982034 0.70812112 0.49099365
0.26092151 0.63152963 0.54959494
position of ions in cartesian coordinates (Angst):
4.55520740 2.68140090 4.89727240
5.34739850 4.95099880 3.67815950
3.03125880 3.52312870 6.98769430
3.10154120 6.19101350 6.32869960
3.23321590 2.39006720 5.81764300
5.83551700 3.50740070 4.29736810
2.54992270 5.04171120 7.38595850
5.65739540 6.57187100 3.60930420
3.41336030 1.08192880 6.48632710
2.06510740 2.39486930 4.89824410
6.43049470 2.69592840 3.19456340
6.83078660 3.76164990 5.38635860
1.05897540 5.06947790 7.41188190
3.16447030 5.37070650 8.69687630
4.35773730 7.24193150 3.28224390
6.66105460 6.85458870 2.54609570
6.19820340 7.08121120 4.90993650
2.60921510 6.31529630 5.49594940
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3628577E+03 (-0.1432185E+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 = 841.01163983
-Hartree energ DENC = -2636.22994795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75469361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01152300
eigenvalues EBANDS = -274.41507218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.85765429 eV
energy without entropy = 362.84613129 energy(sigma->0) = 362.85381329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3617451E+03 (-0.3518521E+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 = 841.01163983
-Hartree energ DENC = -2636.22994795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75469361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00534455
eigenvalues EBANDS = -636.15396147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.11258654 eV
energy without entropy = 1.10724200 energy(sigma->0) = 1.11080503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9703674E+02 (-0.9670502E+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 = 841.01163983
-Hartree energ DENC = -2636.22994795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75469361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02362522
eigenvalues EBANDS = -733.20897995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.92415125 eV
energy without entropy = -95.94777647 energy(sigma->0) = -95.93202633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4344590E+01 (-0.4332626E+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 = 841.01163983
-Hartree energ DENC = -2636.22994795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75469361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02728377
eigenvalues EBANDS = -737.55722831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26874107 eV
energy without entropy = -100.29602484 energy(sigma->0) = -100.27783566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8581305E-01 (-0.8578121E-01)
number of electron 50.0000058 magnetization
augmentation part 2.6719074 magnetization
Broyden mixing:
rms(total) = 0.22203E+01 rms(broyden)= 0.22192E+01
rms(prec ) = 0.27323E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2636.22994795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75469361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02704938
eigenvalues EBANDS = -737.64280698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35455412 eV
energy without entropy = -100.38160351 energy(sigma->0) = -100.36357058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8638133E+01 (-0.3120697E+01)
number of electron 50.0000054 magnetization
augmentation part 2.1077969 magnetization
Broyden mixing:
rms(total) = 0.11682E+01 rms(broyden)= 0.11678E+01
rms(prec ) = 0.13028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2739.58739361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52104252
PAW double counting = 3102.31396247 -3040.72583415
entropy T*S EENTRO = 0.02657173
eigenvalues EBANDS = -630.91156150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71642152 eV
energy without entropy = -91.74299325 energy(sigma->0) = -91.72527876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8381467E+00 (-0.1782576E+00)
number of electron 50.0000054 magnetization
augmentation part 2.0227329 magnetization
Broyden mixing:
rms(total) = 0.48380E+00 rms(broyden)= 0.48373E+00
rms(prec ) = 0.59173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
1.1316 1.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2765.79786884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.60895957
PAW double counting = 4717.05599727 -4655.57367681
entropy T*S EENTRO = 0.02569669
eigenvalues EBANDS = -605.84417374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87827484 eV
energy without entropy = -90.90397153 energy(sigma->0) = -90.88684041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3916875E+00 (-0.5610547E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0444890 magnetization
Broyden mixing:
rms(total) = 0.16854E+00 rms(broyden)= 0.16852E+00
rms(prec ) = 0.23142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.1913 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2781.17577106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86912498
PAW double counting = 5434.03243241 -5372.55450427
entropy T*S EENTRO = 0.02520982
eigenvalues EBANDS = -591.32987026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48658735 eV
energy without entropy = -90.51179717 energy(sigma->0) = -90.49499063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9114736E-01 (-0.1298034E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0481318 magnetization
Broyden mixing:
rms(total) = 0.43524E-01 rms(broyden)= 0.43502E-01
rms(prec ) = 0.88431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
2.3777 1.1089 1.1089 1.4347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2797.22103285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89605426
PAW double counting = 5733.10394135 -5671.67966167
entropy T*S EENTRO = 0.02483346
eigenvalues EBANDS = -576.16636557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39544000 eV
energy without entropy = -90.42027346 energy(sigma->0) = -90.40371782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6747434E-02 (-0.4345929E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0382752 magnetization
Broyden mixing:
rms(total) = 0.32556E-01 rms(broyden)= 0.32542E-01
rms(prec ) = 0.58168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5082
2.1864 2.1864 0.9183 1.1251 1.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2805.30576097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24373157
PAW double counting = 5769.44554060 -5708.03562564
entropy T*S EENTRO = 0.02468627
eigenvalues EBANDS = -568.40805542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38869256 eV
energy without entropy = -90.41337884 energy(sigma->0) = -90.39692132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4573596E-02 (-0.7807647E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0422196 magnetization
Broyden mixing:
rms(total) = 0.12182E-01 rms(broyden)= 0.12171E-01
rms(prec ) = 0.33535E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
2.6337 2.1772 1.0368 1.0368 1.1093 1.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2806.80677890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20508195
PAW double counting = 5716.36035625 -5654.91571351
entropy T*S EENTRO = 0.02479793
eigenvalues EBANDS = -566.90780089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39326616 eV
energy without entropy = -90.41806409 energy(sigma->0) = -90.40153214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2610896E-02 (-0.3440673E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0421206 magnetization
Broyden mixing:
rms(total) = 0.10244E-01 rms(broyden)= 0.10243E-01
rms(prec ) = 0.22771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6052
2.9133 2.7245 1.2340 1.2340 0.9824 1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2809.60515395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30108968
PAW double counting = 5722.53790594 -5661.08871165
entropy T*S EENTRO = 0.02464237
eigenvalues EBANDS = -564.21244047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39587706 eV
energy without entropy = -90.42051942 energy(sigma->0) = -90.40409118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4874801E-02 (-0.1938507E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0432816 magnetization
Broyden mixing:
rms(total) = 0.88150E-02 rms(broyden)= 0.88126E-02
rms(prec ) = 0.14475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6855
3.4762 2.3788 2.3788 0.9372 1.1204 1.1204 1.0360 1.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2810.97868529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28814225
PAW double counting = 5700.06089924 -5638.59798904
entropy T*S EENTRO = 0.02447024
eigenvalues EBANDS = -562.84438029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40075186 eV
energy without entropy = -90.42522210 energy(sigma->0) = -90.40890860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3141479E-02 (-0.1119529E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0410069 magnetization
Broyden mixing:
rms(total) = 0.37830E-02 rms(broyden)= 0.37800E-02
rms(prec ) = 0.71530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8066
4.8729 2.6364 2.3043 1.1982 1.1283 1.1283 0.9125 1.0391 1.0391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2812.30532247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33876992
PAW double counting = 5719.24152193 -5657.78355540
entropy T*S EENTRO = 0.02451482
eigenvalues EBANDS = -561.56661316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40389334 eV
energy without entropy = -90.42840815 energy(sigma->0) = -90.41206494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1965273E-02 (-0.2508932E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0410251 magnetization
Broyden mixing:
rms(total) = 0.24264E-02 rms(broyden)= 0.24260E-02
rms(prec ) = 0.43802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8652
5.5852 2.7285 2.3251 1.7466 1.0462 1.0462 0.9232 1.0197 1.1158 1.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2812.48114349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32845871
PAW double counting = 5712.87368496 -5651.41441821
entropy T*S EENTRO = 0.02449698
eigenvalues EBANDS = -561.38372859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40585861 eV
energy without entropy = -90.43035559 energy(sigma->0) = -90.41402427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1566506E-02 (-0.2249493E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0417649 magnetization
Broyden mixing:
rms(total) = 0.12918E-02 rms(broyden)= 0.12910E-02
rms(prec ) = 0.22812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8987
6.2149 2.9681 2.4935 1.9229 1.0418 1.0418 1.1163 1.1163 0.9037 1.0334
1.0334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2812.44387293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31849075
PAW double counting = 5710.45873861 -5648.99846054
entropy T*S EENTRO = 0.02447925
eigenvalues EBANDS = -561.41359127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40742512 eV
energy without entropy = -90.43190436 energy(sigma->0) = -90.41558486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4721892E-03 (-0.3501155E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0416915 magnetization
Broyden mixing:
rms(total) = 0.10515E-02 rms(broyden)= 0.10514E-02
rms(prec ) = 0.15613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0220
6.7224 3.4454 2.6142 2.4954 1.6127 1.0555 1.0555 1.1046 1.1046 0.9216
1.0663 1.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2812.47581631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31891784
PAW double counting = 5711.79419805 -5650.33453076
entropy T*S EENTRO = 0.02448442
eigenvalues EBANDS = -561.38194158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40789730 eV
energy without entropy = -90.43238173 energy(sigma->0) = -90.41605878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3819346E-03 (-0.8127324E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0413979 magnetization
Broyden mixing:
rms(total) = 0.81379E-03 rms(broyden)= 0.81320E-03
rms(prec ) = 0.10807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9875
7.0316 4.0281 2.5623 2.3121 1.6753 0.9374 0.9374 1.0930 1.0930 1.0505
1.0505 1.0330 1.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2812.45174543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31730466
PAW double counting = 5712.84413279 -5651.38464445
entropy T*S EENTRO = 0.02448065
eigenvalues EBANDS = -561.40459848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40827924 eV
energy without entropy = -90.43275989 energy(sigma->0) = -90.41643946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1636928E-04 (-0.4455807E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0414242 magnetization
Broyden mixing:
rms(total) = 0.51072E-03 rms(broyden)= 0.51065E-03
rms(prec ) = 0.69441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9680
7.2965 4.0612 2.5939 2.2811 1.6873 1.2201 1.2201 1.0417 1.0417 1.1186
1.1186 0.9544 0.9587 0.9587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2812.43823930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31648373
PAW double counting = 5712.38316936 -5650.92350614
entropy T*S EENTRO = 0.02447118
eigenvalues EBANDS = -561.41746545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40829561 eV
energy without entropy = -90.43276679 energy(sigma->0) = -90.41645267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.4206169E-04 (-0.1263796E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0415486 magnetization
Broyden mixing:
rms(total) = 0.35603E-03 rms(broyden)= 0.35552E-03
rms(prec ) = 0.47684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0034
7.4979 4.4415 2.6406 2.6406 1.8185 1.6523 1.1149 1.1149 1.0495 1.0495
1.1103 1.1103 0.9382 0.9382 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2812.43041145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31621161
PAW double counting = 5711.98105438 -5650.52115799
entropy T*S EENTRO = 0.02446785
eigenvalues EBANDS = -561.42529310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40833767 eV
energy without entropy = -90.43280552 energy(sigma->0) = -90.41649362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3614952E-04 (-0.4672905E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0415406 magnetization
Broyden mixing:
rms(total) = 0.22766E-03 rms(broyden)= 0.22760E-03
rms(prec ) = 0.29700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0164
7.7168 4.8632 2.9679 2.5084 2.1563 1.7157 1.1180 1.1180 1.0470 1.0470
1.1118 1.1118 0.9517 0.9517 0.9387 0.9387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2812.42988540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31631133
PAW double counting = 5711.82977373 -5650.36992576
entropy T*S EENTRO = 0.02447352
eigenvalues EBANDS = -561.42591226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40837382 eV
energy without entropy = -90.43284734 energy(sigma->0) = -90.41653166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6970495E-05 (-0.1859749E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0415406 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.01163983
-Hartree energ DENC = -2812.43462069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31667643
PAW double counting = 5711.98256040 -5650.52277345
entropy T*S EENTRO = 0.02447476
eigenvalues EBANDS = -561.42148926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40838079 eV
energy without entropy = -90.43285555 energy(sigma->0) = -90.41653904
--------------------------------------------------------------------------------------------------------
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 -79.7214 2 -79.6091 3 -79.6258 4 -79.6324 5 -93.1095
6 -93.1229 7 -92.9366 8 -92.7154 9 -39.6922 10 -39.6712
11 -39.6000 12 -39.6183 13 -39.5084 14 -39.5820 15 -39.6824
16 -39.6594 17 -39.5954 18 -43.9296
E-fermi : -5.7885 XC(G=0): -2.6747 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1920 2.00000
2 -23.9716 2.00000
3 -23.6176 2.00000
4 -23.3280 2.00000
5 -14.1167 2.00000
6 -13.3246 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.688 -16.772 -0.027 -0.016 0.002 0.033 0.020 -0.002
-16.772 20.581 0.034 0.020 -0.002 -0.043 -0.026 0.003
-0.027 0.034 -10.252 0.026 -0.049 12.665 -0.035 0.066
-0.016 0.020 0.026 -10.266 0.068 -0.035 12.683 -0.091
0.002 -0.002 -0.049 0.068 -10.341 0.066 -0.091 12.783
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0.020 -0.026 -0.035 12.683 -0.091 0.047 -15.589 0.122
-0.002 0.003 0.066 -0.091 12.783 -0.088 0.122 -15.723
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.091 0.054 -0.008 0.037 0.022 -0.003
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0.091 0.086 2.277 -0.051 0.100 0.281 -0.035 0.067
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-0.003 -0.001 0.067 -0.094 0.401 0.019 -0.026 0.074
------------------------ 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 -90.16759 864.66301 66.51412 59.13701 -127.60901 -593.38657
Hartree 679.14671 1328.78356 804.50744 24.93963 -65.14978 -443.46919
E(xc) -204.23178 -203.55435 -204.09514 0.10005 -0.17422 -0.20312
Local -1176.51778 -2755.28700 -1447.40447 -80.62214 184.07473 1033.19563
n-local 15.98562 16.22579 17.01356 -0.08472 -0.32925 0.45867
augment 7.83423 7.00926 6.94431 -0.10796 0.43746 -0.18635
Kinetic 756.98489 731.64204 745.40869 -3.43224 8.64432 3.36423
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4326395 -2.9846298 -3.5784363 -0.0703839 -0.1057489 -0.2266985
in kB -5.4996971 -4.7819062 -5.7332896 -0.1127675 -0.1694285 -0.3632111
external PRESSURE = -5.3382976 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
-----------------------------------------------------------------------------------------------
-.342E+02 0.149E+03 0.558E+02 0.349E+02 -.160E+03 -.623E+02 -.547E+00 0.109E+02 0.647E+01 0.640E-04 -.524E-03 -.743E-04
-.152E+02 -.418E+02 0.126E+03 -.400E+00 0.382E+02 -.137E+03 0.157E+02 0.341E+01 0.110E+02 0.370E-03 0.139E-03 0.380E-03
0.459E+02 0.822E+02 -.151E+03 -.402E+02 -.896E+02 0.167E+03 -.560E+01 0.720E+01 -.156E+02 -.477E-03 -.269E-03 -.402E-04
-.434E+01 -.178E+03 -.194E+02 0.352E+02 0.196E+03 0.334E+02 -.309E+02 -.176E+02 -.142E+02 0.200E-03 0.740E-03 0.313E-03
0.935E+02 0.145E+03 0.431E+01 -.959E+02 -.148E+03 -.482E+01 0.250E+01 0.284E+01 0.527E+00 -.302E-03 -.134E-03 0.282E-03
-.154E+03 0.663E+02 0.297E+02 0.158E+03 -.669E+02 -.297E+02 -.400E+01 0.723E+00 -.588E-02 0.422E-03 -.708E-03 0.231E-03
0.940E+02 -.479E+02 -.136E+03 -.962E+02 0.496E+02 0.138E+03 0.208E+01 -.156E+01 -.183E+01 0.829E-04 0.129E-03 -.209E-03
-.491E+02 -.141E+03 0.436E+02 0.501E+02 0.144E+03 -.436E+02 -.110E+01 -.314E+01 0.129E+00 0.852E-04 0.911E-03 0.527E-04
0.275E+01 0.458E+02 -.206E+02 -.235E+01 -.487E+02 0.222E+02 -.401E+00 0.286E+01 -.147E+01 -.705E-04 -.822E-04 -.117E-04
0.436E+02 0.161E+02 0.277E+02 -.462E+02 -.161E+02 -.297E+02 0.247E+01 0.140E-02 0.197E+01 -.547E-04 -.566E-04 0.186E-04
-.294E+02 0.287E+02 0.347E+02 0.305E+02 -.304E+02 -.369E+02 -.126E+01 0.171E+01 0.234E+01 0.563E-04 -.104E-03 0.413E-04
-.438E+02 0.137E+01 -.273E+02 0.458E+02 -.885E+00 0.295E+02 -.206E+01 -.525E+00 -.226E+01 0.588E-04 -.629E-04 -.107E-04
0.492E+02 -.602E+01 -.139E+02 -.524E+02 0.605E+01 0.140E+02 0.312E+01 -.636E-01 -.678E-01 -.293E-04 0.213E-04 0.874E-05
-.779E+01 -.140E+02 -.468E+02 0.911E+01 0.147E+02 0.496E+02 -.134E+01 -.714E+00 -.284E+01 -.279E-04 0.586E-04 0.111E-04
0.243E+02 -.298E+02 0.191E+02 -.268E+02 0.312E+02 -.198E+02 0.265E+01 -.137E+01 0.681E+00 0.720E-08 0.126E-03 0.350E-04
-.288E+02 -.187E+02 0.298E+02 0.310E+02 0.193E+02 -.321E+02 -.210E+01 -.599E+00 0.222E+01 -.902E-05 0.101E-03 0.136E-04
-.239E+02 -.271E+02 -.240E+02 0.249E+02 0.282E+02 0.266E+02 -.109E+01 -.105E+01 -.268E+01 -.485E-04 0.893E-04 -.321E-04
0.551E+02 -.321E+02 0.771E+02 -.590E+02 0.333E+02 -.839E+02 0.395E+01 -.124E+01 0.702E+01 0.126E-03 0.526E-04 0.264E-03
-----------------------------------------------------------------------------------------------
0.179E+02 -.178E+01 0.860E+01 0.142E-13 -.121E-12 -.568E-13 -.179E+02 0.178E+01 -.860E+01 0.445E-03 0.426E-03 0.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55521 2.68140 4.89727 0.156371 0.047612 -0.043820
5.34740 4.95100 3.67816 0.084595 -0.138727 0.048704
3.03126 3.52313 6.98769 0.078973 -0.166101 -0.108699
3.10154 6.19101 6.32870 -0.055403 0.030447 -0.238641
3.23322 2.39007 5.81764 0.035078 0.124051 0.014403
5.83552 3.50740 4.29737 0.042817 0.090714 -0.042080
2.54992 5.04171 7.38596 -0.101784 0.131979 0.065013
5.65740 6.57187 3.60930 -0.149686 0.046201 0.133834
3.41336 1.08193 6.48633 0.003570 -0.075508 0.044751
2.06511 2.39487 4.89824 -0.104254 -0.009462 -0.011075
6.43049 2.69593 3.19456 -0.081501 0.034922 0.094059
6.83079 3.76165 5.38636 -0.074672 -0.042794 -0.032185
1.05898 5.06948 7.41188 -0.005362 -0.025837 0.029539
3.16447 5.37071 8.69688 -0.016700 0.004087 -0.048605
4.35774 7.24193 3.28224 0.131408 0.008989 0.030610
6.66105 6.85459 2.54610 0.004086 0.003396 -0.088369
6.19820 7.08121 4.90994 -0.064688 -0.050043 -0.063642
2.60922 6.31530 5.49595 0.117152 -0.013926 0.216203
-----------------------------------------------------------------------------------
total drift: -0.001901 0.004058 0.000984
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4083807902 eV
energy without entropy= -90.4328555513 energy(sigma->0) = -90.41653904
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.235 2.970 0.005 4.210
3 1.236 2.976 0.005 4.217
4 1.246 2.941 0.010 4.197
5 0.671 0.959 0.311 1.941
6 0.668 0.953 0.307 1.927
7 0.675 0.962 0.301 1.938
8 0.687 0.974 0.201 1.862
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 155.844
User time (sec): 155.064
System time (sec): 0.780
Elapsed time (sec): 155.871
Maximum memory used (kb): 882568.
Average memory used (kb): N/A
Minor page faults: 176339
Major page faults: 0
Voluntary context switches: 3301