./iterations/neb0_image02_iter156_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 03:45:50
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 0.464 0.250 0.489- 5 1.64 6 1.64
2 0.529 0.484 0.371- 6 1.64 8 1.65
3 0.320 0.363 0.688- 5 1.64 7 1.65
4 0.269 0.619 0.601- 18 0.96 7 1.66
5 0.329 0.240 0.580- 10 1.48 9 1.49 1 1.64 3 1.64
6 0.587 0.342 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.253 0.509 0.724- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.549 0.647 0.364- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.336 0.112 0.656- 5 1.49
10 0.211 0.243 0.490- 5 1.48
11 0.650 0.267 0.320- 6 1.48
12 0.684 0.371 0.538- 6 1.49
13 0.106 0.492 0.741- 7 1.49
14 0.321 0.558 0.848- 7 1.49
15 0.419 0.708 0.325- 8 1.49
16 0.655 0.683 0.266- 8 1.49
17 0.588 0.702 0.498- 8 1.50
18 0.341 0.683 0.602- 4 0.96
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)
0.464086830 0.250028820 0.488762630
0.529060480 0.483738780 0.370916420
0.320055370 0.363178220 0.687816420
0.268590620 0.618874190 0.600775890
0.328690440 0.239657970 0.580308800
0.586512330 0.341948100 0.430388750
0.252990190 0.509397220 0.724083430
0.548917220 0.647035320 0.364365810
0.335703360 0.111999780 0.656054850
0.211260570 0.243061910 0.489556460
0.649902550 0.266870960 0.319761990
0.684360260 0.371309590 0.538416700
0.106486090 0.491825430 0.741312420
0.320859390 0.557502870 0.847971350
0.418646800 0.708411000 0.324970030
0.655134580 0.683218500 0.265685990
0.588253100 0.701640990 0.498365500
0.340575920 0.682818310 0.601544720
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)
0.46408683 0.25002882 0.48876263
0.52906048 0.48373878 0.37091642
0.32005537 0.36317822 0.68781642
0.26859062 0.61887419 0.60077589
0.32869044 0.23965797 0.58030880
0.58651233 0.34194810 0.43038875
0.25299019 0.50939722 0.72408343
0.54891722 0.64703532 0.36436581
0.33570336 0.11199978 0.65605485
0.21126057 0.24306191 0.48955646
0.64990255 0.26687096 0.31976199
0.68436026 0.37130959 0.53841670
0.10648609 0.49182543 0.74131242
0.32085939 0.55750287 0.84797135
0.41864680 0.70841100 0.32497003
0.65513458 0.68321850 0.26568599
0.58825310 0.70164099 0.49836550
0.34057592 0.68281831 0.60154472
position of ions in cartesian coordinates (Angst):
4.64086830 2.50028820 4.88762630
5.29060480 4.83738780 3.70916420
3.20055370 3.63178220 6.87816420
2.68590620 6.18874190 6.00775890
3.28690440 2.39657970 5.80308800
5.86512330 3.41948100 4.30388750
2.52990190 5.09397220 7.24083430
5.48917220 6.47035320 3.64365810
3.35703360 1.11999780 6.56054850
2.11260570 2.43061910 4.89556460
6.49902550 2.66870960 3.19761990
6.84360260 3.71309590 5.38416700
1.06486090 4.91825430 7.41312420
3.20859390 5.57502870 8.47971350
4.18646800 7.08411000 3.24970030
6.55134580 6.83218500 2.65685990
5.88253100 7.01640990 4.98365500
3.40575920 6.82818310 6.01544720
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4062 (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) : 0.3641254E+03 (-0.1433149E+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 = 866.19122806
-Hartree energ DENC = -2660.29018104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85868372
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00657266
eigenvalues EBANDS = -274.36575254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.12536886 eV
energy without entropy = 364.11879620 energy(sigma->0) = 364.12317797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3622304E+03 (-0.3500188E+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 = 866.19122806
-Hartree energ DENC = -2660.29018104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85868372
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00866090
eigenvalues EBANDS = -636.59828455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.89492508 eV
energy without entropy = 1.88626419 energy(sigma->0) = 1.89203812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9751663E+02 (-0.9717911E+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 = 866.19122806
-Hartree energ DENC = -2660.29018104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85868372
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02200133
eigenvalues EBANDS = -734.12825361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62170355 eV
energy without entropy = -95.64370488 energy(sigma->0) = -95.62903732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4605845E+01 (-0.4595303E+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 = 866.19122806
-Hartree energ DENC = -2660.29018104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85868372
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02906259
eigenvalues EBANDS = -738.74115991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22754859 eV
energy without entropy = -100.25661118 energy(sigma->0) = -100.23723612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9119749E-01 (-0.9116707E-01)
number of electron 50.0000206 magnetization
augmentation part 2.6727549 magnetization
Broyden mixing:
rms(total) = 0.22229E+01 rms(broyden)= 0.22219E+01
rms(prec ) = 0.27340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2660.29018104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85868372
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02865852
eigenvalues EBANDS = -738.83195333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31874608 eV
energy without entropy = -100.34740460 energy(sigma->0) = -100.32829892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8640651E+01 (-0.3090622E+01)
number of electron 50.0000177 magnetization
augmentation part 2.1105114 magnetization
Broyden mixing:
rms(total) = 0.11722E+01 rms(broyden)= 0.11718E+01
rms(prec ) = 0.13054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2763.34694508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63137061
PAW double counting = 3105.74668197 -3044.16295665
entropy T*S EENTRO = 0.02333981
eigenvalues EBANDS = -632.39596453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67809461 eV
energy without entropy = -91.70143443 energy(sigma->0) = -91.68587455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8184653E+00 (-0.1848323E+00)
number of electron 50.0000174 magnetization
augmentation part 2.0221130 magnetization
Broyden mixing:
rms(total) = 0.48408E+00 rms(broyden)= 0.48401E+00
rms(prec ) = 0.59052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
1.1450 1.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2789.63805344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73087367
PAW double counting = 4737.89386327 -4676.42153107
entropy T*S EENTRO = 0.02184318
eigenvalues EBANDS = -607.27300420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85962933 eV
energy without entropy = -90.88147251 energy(sigma->0) = -90.86691039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3806623E+00 (-0.5567508E-01)
number of electron 50.0000174 magnetization
augmentation part 2.0460177 magnetization
Broyden mixing:
rms(total) = 0.16936E+00 rms(broyden)= 0.16935E+00
rms(prec ) = 0.23044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.2035 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2804.42107125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95694459
PAW double counting = 5444.67522706 -5383.20358989
entropy T*S EENTRO = 0.02082659
eigenvalues EBANDS = -593.33368341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47896704 eV
energy without entropy = -90.49979363 energy(sigma->0) = -90.48590923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8678789E-01 (-0.1376591E-01)
number of electron 50.0000174 magnetization
augmentation part 2.0493476 magnetization
Broyden mixing:
rms(total) = 0.43133E-01 rms(broyden)= 0.43109E-01
rms(prec ) = 0.85684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
2.3804 1.1070 1.1070 1.5057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2820.53624339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99824442
PAW double counting = 5758.17758157 -5696.76320827
entropy T*S EENTRO = 0.02040229
eigenvalues EBANDS = -578.11533503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39217915 eV
energy without entropy = -90.41258144 energy(sigma->0) = -90.39897991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5623696E-02 (-0.4922973E-02)
number of electron 50.0000174 magnetization
augmentation part 2.0382490 magnetization
Broyden mixing:
rms(total) = 0.32923E-01 rms(broyden)= 0.32909E-01
rms(prec ) = 0.55009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
2.2486 2.2486 0.9099 1.1155 1.1155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2829.39849349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37241297
PAW double counting = 5795.48407256 -5734.08449553
entropy T*S EENTRO = 0.02005595
eigenvalues EBANDS = -569.60648717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38655545 eV
energy without entropy = -90.40661141 energy(sigma->0) = -90.39324077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3348570E-02 (-0.7160760E-03)
number of electron 50.0000174 magnetization
augmentation part 2.0405345 magnetization
Broyden mixing:
rms(total) = 0.13892E-01 rms(broyden)= 0.13891E-01
rms(prec ) = 0.32984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
2.6720 1.9610 1.0889 1.0889 1.2255 1.2255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2830.10087196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31165485
PAW double counting = 5743.36028839 -5681.92796969
entropy T*S EENTRO = 0.01998383
eigenvalues EBANDS = -568.87936870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38990402 eV
energy without entropy = -90.40988786 energy(sigma->0) = -90.39656530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3301426E-02 (-0.7856256E-03)
number of electron 50.0000174 magnetization
augmentation part 2.0452412 magnetization
Broyden mixing:
rms(total) = 0.13826E-01 rms(broyden)= 0.13815E-01
rms(prec ) = 0.24301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
2.6380 2.6380 0.9664 1.1400 1.1400 1.0620 1.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2832.56219715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38217457
PAW double counting = 5740.70130848 -5679.25450348
entropy T*S EENTRO = 0.01974854
eigenvalues EBANDS = -566.50611567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39320545 eV
energy without entropy = -90.41295399 energy(sigma->0) = -90.39978830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2617889E-02 (-0.2070572E-03)
number of electron 50.0000174 magnetization
augmentation part 2.0434798 magnetization
Broyden mixing:
rms(total) = 0.83122E-02 rms(broyden)= 0.83102E-02
rms(prec ) = 0.15436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6445
3.3388 2.5680 2.0318 0.9250 1.0838 1.0838 1.0625 1.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2833.51340449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37122997
PAW double counting = 5721.47095378 -5660.02206864
entropy T*S EENTRO = 0.01973048
eigenvalues EBANDS = -565.54864370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39582334 eV
energy without entropy = -90.41555382 energy(sigma->0) = -90.40240017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3057638E-02 (-0.1360656E-03)
number of electron 50.0000174 magnetization
augmentation part 2.0421251 magnetization
Broyden mixing:
rms(total) = 0.67268E-02 rms(broyden)= 0.67242E-02
rms(prec ) = 0.10155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6978
4.3074 2.4195 2.4195 1.1407 1.1407 1.0531 0.8949 0.9525 0.9525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2835.01868847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41141898
PAW double counting = 5732.64572875 -5671.19752922
entropy T*S EENTRO = 0.01961324
eigenvalues EBANDS = -564.08580352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39888098 eV
energy without entropy = -90.41849422 energy(sigma->0) = -90.40541873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2043824E-02 (-0.3847870E-04)
number of electron 50.0000174 magnetization
augmentation part 2.0411520 magnetization
Broyden mixing:
rms(total) = 0.50306E-02 rms(broyden)= 0.50295E-02
rms(prec ) = 0.73060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7834
5.2005 2.6804 2.3517 1.4936 1.0463 1.0463 1.0753 1.0753 0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2835.56190129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42631094
PAW double counting = 5737.10351197 -5675.65789481
entropy T*S EENTRO = 0.01956793
eigenvalues EBANDS = -563.55689880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40092480 eV
energy without entropy = -90.42049273 energy(sigma->0) = -90.40744745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1502862E-02 (-0.9227601E-04)
number of electron 50.0000174 magnetization
augmentation part 2.0433715 magnetization
Broyden mixing:
rms(total) = 0.37459E-02 rms(broyden)= 0.37409E-02
rms(prec ) = 0.51638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8612
5.9197 2.8956 2.6311 1.7855 1.0121 1.0121 1.1382 1.1382 1.1256 0.9343
0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2835.44308726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40754285
PAW double counting = 5730.30157137 -5668.85077805
entropy T*S EENTRO = 0.01956113
eigenvalues EBANDS = -563.66361696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40242766 eV
energy without entropy = -90.42198880 energy(sigma->0) = -90.40894804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.7797644E-03 (-0.1554838E-04)
number of electron 50.0000174 magnetization
augmentation part 2.0431889 magnetization
Broyden mixing:
rms(total) = 0.24005E-02 rms(broyden)= 0.24003E-02
rms(prec ) = 0.30061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8814
6.4544 3.0613 2.3464 2.3464 1.0325 1.0325 1.1363 1.1363 1.0796 1.0440
0.9948 0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2835.53000098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40883476
PAW double counting = 5733.13641682 -5671.68661187
entropy T*S EENTRO = 0.01957231
eigenvalues EBANDS = -563.57779773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40320743 eV
energy without entropy = -90.42277974 energy(sigma->0) = -90.40973153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2806250E-03 (-0.8248641E-05)
number of electron 50.0000174 magnetization
augmentation part 2.0429706 magnetization
Broyden mixing:
rms(total) = 0.86332E-03 rms(broyden)= 0.86206E-03
rms(prec ) = 0.11796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9458
6.9584 3.4565 2.4385 2.4385 1.6279 1.0386 1.0386 1.1940 1.1940 1.0663
1.0663 0.8889 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2835.47452206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40527685
PAW double counting = 5733.58583430 -5672.13571943
entropy T*S EENTRO = 0.01955897
eigenvalues EBANDS = -563.63029594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40348805 eV
energy without entropy = -90.42304702 energy(sigma->0) = -90.41000771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.1461295E-03 (-0.3474939E-05)
number of electron 50.0000174 magnetization
augmentation part 2.0425294 magnetization
Broyden mixing:
rms(total) = 0.71803E-03 rms(broyden)= 0.71717E-03
rms(prec ) = 0.92740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9329
7.3027 3.9984 2.6289 2.2041 1.6151 1.0444 1.0444 1.1797 1.1797 1.1081
1.1081 0.9577 0.8444 0.8444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2835.51241307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40789735
PAW double counting = 5735.49070646 -5674.04132377
entropy T*S EENTRO = 0.01954658
eigenvalues EBANDS = -563.59442701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40363418 eV
energy without entropy = -90.42318077 energy(sigma->0) = -90.41014971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1883756E-04 (-0.3026176E-06)
number of electron 50.0000174 magnetization
augmentation part 2.0425662 magnetization
Broyden mixing:
rms(total) = 0.55027E-03 rms(broyden)= 0.55023E-03
rms(prec ) = 0.69925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9578
7.4628 4.1006 2.5325 2.1600 2.1600 1.0477 1.0477 1.3447 1.3447 1.2333
1.2333 1.0406 0.9150 0.8723 0.8723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2835.50214756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40730266
PAW double counting = 5735.11419823 -5673.66464883
entropy T*S EENTRO = 0.01955672
eigenvalues EBANDS = -563.60429349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40365302 eV
energy without entropy = -90.42320974 energy(sigma->0) = -90.41017193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.5028958E-04 (-0.1032678E-05)
number of electron 50.0000174 magnetization
augmentation part 2.0426632 magnetization
Broyden mixing:
rms(total) = 0.32862E-03 rms(broyden)= 0.32837E-03
rms(prec ) = 0.42403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9568
7.7258 4.4613 2.6701 2.6701 2.2272 1.5759 1.0460 1.0460 1.0483 1.0483
1.0752 1.0752 0.9470 0.9470 0.8792 0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2835.48520350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40675423
PAW double counting = 5733.91541834 -5672.46578071
entropy T*S EENTRO = 0.01956874
eigenvalues EBANDS = -563.62083967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40370331 eV
energy without entropy = -90.42327206 energy(sigma->0) = -90.41022623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6026977E-05 (-0.3105302E-06)
number of electron 50.0000174 magnetization
augmentation part 2.0426632 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.19122806
-Hartree energ DENC = -2835.48271430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40664304
PAW double counting = 5733.91765555 -5672.46798040
entropy T*S EENTRO = 0.01955975
eigenvalues EBANDS = -563.62325224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40370934 eV
energy without entropy = -90.42326909 energy(sigma->0) = -90.41022925
--------------------------------------------------------------------------------------------------------
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 -79.7112 2 -79.6918 3 -79.6486 4 -79.6556 5 -93.0916
6 -93.0984 7 -92.9995 8 -92.8210 9 -39.6728 10 -39.6377
11 -39.6438 12 -39.6558 13 -39.5588 14 -39.6454 15 -39.7247
16 -39.7564 17 -39.8116 18 -44.0816
E-fermi : -5.7974 XC(G=0): -2.6627 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2300 2.00000
2 -24.0350 2.00000
3 -23.6833 2.00000
4 -23.3620 2.00000
5 -14.0900 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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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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-16.767 20.574 0.050 0.021 -0.008 -0.064 -0.026 0.010
-0.040 0.050 -10.255 0.022 -0.043 12.668 -0.029 0.058
-0.016 0.021 0.022 -10.263 0.067 -0.029 12.679 -0.090
0.006 -0.008 -0.043 0.067 -10.339 0.058 -0.090 12.780
0.050 -0.064 12.668 -0.029 0.058 -15.569 0.039 -0.078
0.021 -0.026 -0.029 12.679 -0.090 0.039 -15.584 0.121
-0.008 0.010 0.058 -0.090 12.780 -0.078 0.121 -15.719
total augmentation occupancy for first ion, spin component: 1
3.021 0.578 0.137 0.056 -0.022 0.055 0.023 -0.009
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0.137 0.128 2.280 -0.043 0.087 0.285 -0.029 0.059
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-0.009 -0.004 0.059 -0.092 0.399 0.017 -0.026 0.073
------------------------ 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 -30.23385 948.84743 -52.42446 -13.17479 -132.74258 -595.84369
Hartree 723.13551 1370.78606 741.57322 -42.98329 -79.05010 -430.72681
E(xc) -204.26530 -203.49616 -204.42886 0.17045 -0.12593 -0.28491
Local -1273.63543 -2870.54200 -1283.22969 68.70025 206.37207 1014.96971
n-local 16.87224 16.71961 15.89027 0.35656 -0.33191 -0.34425
augment 7.28972 6.29966 8.15543 -0.79769 0.27859 0.40124
Kinetic 750.57496 720.88346 764.06260 -12.17323 5.75140 11.71394
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7290856 -2.9688853 -2.8684323 0.0982633 0.1515609 -0.1147606
in kB -4.3724790 -4.7566807 -4.5957371 0.1574352 0.2428274 -0.1838668
external PRESSURE = -4.5749656 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
-----------------------------------------------------------------------------------------------
-.430E+02 0.172E+03 0.522E+02 0.454E+02 -.188E+03 -.589E+02 -.235E+01 0.162E+02 0.664E+01 -.709E-04 0.133E-03 0.473E-03
-.182E+02 -.402E+02 0.129E+03 0.280E+01 0.356E+02 -.139E+03 0.154E+02 0.466E+01 0.107E+02 0.661E-03 0.249E-03 0.389E-04
0.176E+02 0.621E+02 -.157E+03 -.645E+01 -.659E+02 0.171E+03 -.111E+02 0.388E+01 -.144E+02 -.122E-03 -.528E-03 0.879E-04
0.106E+03 -.141E+03 0.506E+02 -.134E+03 0.136E+03 -.748E+02 0.283E+02 0.523E+01 0.243E+02 -.668E-03 0.481E-03 -.416E-05
0.102E+03 0.142E+03 -.487E+01 -.104E+03 -.144E+03 0.439E+01 0.275E+01 0.225E+01 0.506E+00 -.107E-02 -.330E-03 0.879E-03
-.159E+03 0.601E+02 0.305E+02 0.163E+03 -.607E+02 -.306E+02 -.410E+01 0.651E+00 0.822E-01 0.117E-02 0.283E-03 -.174E-03
0.852E+02 -.462E+02 -.141E+03 -.871E+02 0.479E+02 0.144E+03 0.190E+01 -.173E+01 -.262E+01 -.158E-03 0.524E-03 -.370E-03
-.449E+02 -.143E+03 0.477E+02 0.451E+02 0.146E+03 -.479E+02 -.305E+00 -.323E+01 0.137E+00 0.129E-04 0.520E-03 0.227E-04
0.629E+01 0.444E+02 -.240E+02 -.613E+01 -.471E+02 0.256E+02 -.150E+00 0.273E+01 -.163E+01 -.912E-04 -.749E-04 0.628E-04
0.444E+02 0.159E+02 0.270E+02 -.470E+02 -.158E+02 -.290E+02 0.251E+01 -.728E-01 0.196E+01 -.614E-04 -.474E-04 0.115E-03
-.311E+02 0.271E+02 0.355E+02 0.325E+02 -.288E+02 -.380E+02 -.139E+01 0.163E+01 0.242E+01 0.677E-04 -.414E-04 -.223E-04
-.443E+02 -.244E+00 -.275E+02 0.464E+02 0.859E+00 0.299E+02 -.209E+01 -.613E+00 -.229E+01 0.690E-04 -.433E-05 0.222E-04
0.488E+02 -.128E+00 -.186E+02 -.519E+02 -.257E+00 0.189E+02 0.316E+01 0.356E+00 -.365E+00 -.289E-04 0.152E-04 0.360E-05
-.980E+01 -.184E+02 -.454E+02 0.112E+02 0.193E+02 0.479E+02 -.142E+01 -.991E+00 -.262E+01 -.170E-04 0.566E-04 0.270E-04
0.248E+02 -.286E+02 0.223E+02 -.274E+02 0.299E+02 -.232E+02 0.274E+01 -.127E+01 0.823E+00 0.524E-04 0.541E-04 0.304E-04
-.297E+02 -.204E+02 0.285E+02 0.318E+02 0.212E+02 -.305E+02 -.220E+01 -.759E+00 0.205E+01 -.289E-04 0.604E-04 0.684E-06
-.218E+02 -.286E+02 -.245E+02 0.226E+02 0.297E+02 0.272E+02 -.836E+00 -.112E+01 -.268E+01 -.365E-04 0.541E-04 -.640E-05
-.570E+02 -.788E+02 -.352E+01 0.636E+02 0.848E+02 0.342E+01 -.627E+01 -.579E+01 0.139E+00 -.460E-03 -.292E-03 0.170E-04
-----------------------------------------------------------------------------------------------
-.245E+02 -.220E+02 -.231E+02 0.853E-13 0.568E-13 0.302E-13 0.245E+02 0.220E+02 0.231E+02 -.776E-03 0.111E-02 0.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64087 2.50029 4.88763 0.131828 0.033733 -0.047031
5.29060 4.83739 3.70916 0.031618 0.004569 -0.002327
3.20055 3.63178 6.87816 0.014709 0.113545 0.043918
2.68591 6.18874 6.00776 -0.260349 -0.243894 0.060747
3.28690 2.39658 5.80309 -0.041135 -0.012523 0.020020
5.86512 3.41948 4.30389 -0.009812 0.018825 -0.037835
2.52990 5.09397 7.24083 -0.031492 0.024314 -0.006003
5.48917 6.47035 3.64366 -0.090067 0.099920 -0.029353
3.35703 1.12000 6.56055 0.006639 0.000486 0.023333
2.11261 2.43062 4.89556 -0.096682 -0.007436 -0.045222
6.49903 2.66871 3.19762 0.014311 -0.086876 -0.076148
6.84360 3.71310 5.38417 0.019289 0.002288 0.102724
1.06486 4.91825 7.41312 0.007537 -0.029363 0.015033
3.20859 5.57503 8.47971 -0.017459 -0.000664 -0.061278
4.18647 7.08411 3.24970 0.065196 -0.021816 -0.023469
6.55135 6.83219 2.65686 -0.037805 -0.023534 0.020310
5.88253 7.01641 4.98365 -0.008815 -0.052162 0.008771
3.40576 6.82818 6.01545 0.302488 0.180588 0.033812
-----------------------------------------------------------------------------------
total drift: 0.018839 -0.000874 0.034519
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4037093378 eV
energy without entropy= -90.4232690857 energy(sigma->0) = -90.41022925
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.219
2 1.234 2.974 0.005 4.213
3 1.236 2.973 0.005 4.214
4 1.244 2.950 0.010 4.205
5 0.672 0.961 0.311 1.943
6 0.671 0.962 0.310 1.943
7 0.674 0.958 0.297 1.928
8 0.686 0.978 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.496
User time (sec): 159.612
System time (sec): 0.884
Elapsed time (sec): 160.741
Maximum memory used (kb): 894784.
Average memory used (kb): N/A
Minor page faults: 166619
Major page faults: 0
Voluntary context switches: 4127