./iterations/neb0_image02_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 0.459 0.263 0.491- 6 1.64 5 1.64
2 0.530 0.492 0.366- 6 1.64 8 1.65
3 0.313 0.356 0.701- 5 1.65 7 1.65
4 0.260 0.608 0.605- 18 0.98 7 1.65
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.583 0.349 0.428- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.245 0.503 0.731- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.561 0.653 0.357- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.344 0.109 0.655- 5 1.49
10 0.206 0.240 0.497- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.683 0.378 0.536- 6 1.49
13 0.098 0.487 0.747- 7 1.49
14 0.311 0.554 0.854- 7 1.49
15 0.436 0.721 0.311- 8 1.49
16 0.673 0.681 0.262- 8 1.49
17 0.599 0.707 0.491- 8 1.50
18 0.341 0.663 0.595- 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)
0.458705720 0.263398810 0.490946600
0.530355700 0.491804730 0.366416470
0.312538440 0.355819830 0.700639190
0.260304370 0.608344350 0.605191510
0.326778410 0.239320570 0.585352990
0.583412750 0.348940760 0.428107510
0.244624850 0.503195140 0.731330400
0.560607780 0.653485190 0.356754360
0.344212580 0.109116470 0.655493930
0.206314790 0.239875710 0.497235390
0.641988950 0.268311990 0.317739810
0.682965220 0.377933420 0.535611620
0.097723540 0.487289000 0.747154670
0.311447250 0.554276850 0.854354810
0.436149260 0.720906540 0.310523550
0.672687570 0.680528680 0.262146080
0.598642720 0.707362800 0.491375800
0.340626360 0.662607250 0.594683280
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)
0.45870572 0.26339881 0.49094660
0.53035570 0.49180473 0.36641647
0.31253844 0.35581983 0.70063919
0.26030437 0.60834435 0.60519151
0.32677841 0.23932057 0.58535299
0.58341275 0.34894076 0.42810751
0.24462485 0.50319514 0.73133040
0.56060778 0.65348519 0.35675436
0.34421258 0.10911647 0.65549393
0.20631479 0.23987571 0.49723539
0.64198895 0.26831199 0.31773981
0.68296522 0.37793342 0.53561162
0.09772354 0.48728900 0.74715467
0.31144725 0.55427685 0.85435481
0.43614926 0.72090654 0.31052355
0.67268757 0.68052868 0.26214608
0.59864272 0.70736280 0.49137580
0.34062636 0.66260725 0.59468328
position of ions in cartesian coordinates (Angst):
4.58705720 2.63398810 4.90946600
5.30355700 4.91804730 3.66416470
3.12538440 3.55819830 7.00639190
2.60304370 6.08344350 6.05191510
3.26778410 2.39320570 5.85352990
5.83412750 3.48940760 4.28107510
2.44624850 5.03195140 7.31330400
5.60607780 6.53485190 3.56754360
3.44212580 1.09116470 6.55493930
2.06314790 2.39875710 4.97235390
6.41988950 2.68311990 3.17739810
6.82965220 3.77933420 5.35611620
0.97723540 4.87289000 7.47154670
3.11447250 5.54276850 8.54354810
4.36149260 7.20906540 3.10523550
6.72687570 6.80528680 2.62146080
5.98642720 7.07362800 4.91375800
3.40626360 6.62607250 5.94683280
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3657826E+03 (-0.1429312E+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 = 836.34607104
-Hartree energ DENC = -2631.71522659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77525887
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00166754
eigenvalues EBANDS = -271.34662709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.78262669 eV
energy without entropy = 365.78429423 energy(sigma->0) = 365.78318254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3655336E+03 (-0.3549974E+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 = 836.34607104
-Hartree energ DENC = -2631.71522659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77525887
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00380794
eigenvalues EBANDS = -636.88574041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.24898885 eV
energy without entropy = 0.24518091 energy(sigma->0) = 0.24771953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9591347E+02 (-0.9558481E+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 = 836.34607104
-Hartree energ DENC = -2631.71522659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77525887
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02239260
eigenvalues EBANDS = -732.81779255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66447863 eV
energy without entropy = -95.68687123 energy(sigma->0) = -95.67194283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4544303E+01 (-0.4533806E+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 = 836.34607104
-Hartree energ DENC = -2631.71522659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77525887
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02780983
eigenvalues EBANDS = -737.36751324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20878210 eV
energy without entropy = -100.23659193 energy(sigma->0) = -100.21805204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9050857E-01 (-0.9048004E-01)
number of electron 50.0000039 magnetization
augmentation part 2.6695709 magnetization
Broyden mixing:
rms(total) = 0.22164E+01 rms(broyden)= 0.22154E+01
rms(prec ) = 0.27282E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2631.71522659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77525887
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02749275
eigenvalues EBANDS = -737.45770473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29929066 eV
energy without entropy = -100.32678342 energy(sigma->0) = -100.30845491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8632290E+01 (-0.3098274E+01)
number of electron 50.0000031 magnetization
augmentation part 2.1057753 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
1.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2734.73743520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54474887
PAW double counting = 3097.95293336 -3036.36303135
entropy T*S EENTRO = 0.02374004
eigenvalues EBANDS = -631.06917878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66700082 eV
energy without entropy = -91.69074086 energy(sigma->0) = -91.67491417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8146339E+00 (-0.1804225E+00)
number of electron 50.0000030 magnetization
augmentation part 2.0190131 magnetization
Broyden mixing:
rms(total) = 0.48435E+00 rms(broyden)= 0.48428E+00
rms(prec ) = 0.59057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
1.1421 1.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2760.66562361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62202133
PAW double counting = 4713.34319961 -4651.85797228
entropy T*S EENTRO = 0.02228967
eigenvalues EBANDS = -606.29750388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85236691 eV
energy without entropy = -90.87465659 energy(sigma->0) = -90.85979680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3801412E+00 (-0.5579884E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0425140 magnetization
Broyden mixing:
rms(total) = 0.16905E+00 rms(broyden)= 0.16903E+00
rms(prec ) = 0.22936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1992 1.0989 1.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2775.43997697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85426356
PAW double counting = 5418.50313517 -5357.01691752
entropy T*S EENTRO = 0.02200270
eigenvalues EBANDS = -592.37595491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47222575 eV
energy without entropy = -90.49422844 energy(sigma->0) = -90.47955998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8475278E-01 (-0.1342378E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0457051 magnetization
Broyden mixing:
rms(total) = 0.42819E-01 rms(broyden)= 0.42796E-01
rms(prec ) = 0.84338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5368
2.4050 1.1044 1.1044 1.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2791.37569704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89021024
PAW double counting = 5726.53096358 -5665.10032337
entropy T*S EENTRO = 0.02180720
eigenvalues EBANDS = -577.33565581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38747296 eV
energy without entropy = -90.40928016 energy(sigma->0) = -90.39474203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4694044E-02 (-0.4851723E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0349830 magnetization
Broyden mixing:
rms(total) = 0.32867E-01 rms(broyden)= 0.32852E-01
rms(prec ) = 0.54460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5271
2.2413 2.2413 0.9157 1.1187 1.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2800.12169675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26687731
PAW double counting = 5766.49986681 -5705.08409225
entropy T*S EENTRO = 0.02154996
eigenvalues EBANDS = -568.94650624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38277892 eV
energy without entropy = -90.40432888 energy(sigma->0) = -90.38996224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3660761E-02 (-0.7498956E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0380397 magnetization
Broyden mixing:
rms(total) = 0.11924E-01 rms(broyden)= 0.11922E-01
rms(prec ) = 0.31206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
2.6509 2.0630 1.0669 1.0669 1.1938 1.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2800.58494499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19185751
PAW double counting = 5710.39918707 -5648.94945310
entropy T*S EENTRO = 0.02144331
eigenvalues EBANDS = -568.44575173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38643968 eV
energy without entropy = -90.40788299 energy(sigma->0) = -90.39358745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3017250E-02 (-0.6485229E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0417318 magnetization
Broyden mixing:
rms(total) = 0.13218E-01 rms(broyden)= 0.13210E-01
rms(prec ) = 0.23685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5168
2.6428 2.6428 0.9796 1.1461 1.1461 1.0303 1.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2803.01814554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26572346
PAW double counting = 5710.48791952 -5649.02662260
entropy T*S EENTRO = 0.02115797
eigenvalues EBANDS = -566.10071197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38945693 eV
energy without entropy = -90.41061490 energy(sigma->0) = -90.39650958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2701067E-02 (-0.1817131E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0398006 magnetization
Broyden mixing:
rms(total) = 0.81491E-02 rms(broyden)= 0.81471E-02
rms(prec ) = 0.14992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6390
3.3567 2.5342 2.0279 0.9284 1.0770 1.0770 1.0551 1.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2804.08494369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26402109
PAW double counting = 5694.50318262 -5633.03934392
entropy T*S EENTRO = 0.02114660
eigenvalues EBANDS = -565.03744293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39215800 eV
energy without entropy = -90.41330459 energy(sigma->0) = -90.39920686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3046299E-02 (-0.1265454E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0384958 magnetization
Broyden mixing:
rms(total) = 0.67839E-02 rms(broyden)= 0.67816E-02
rms(prec ) = 0.10025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6920
4.2016 2.4456 2.4456 1.1571 1.1571 1.0585 0.8886 0.9369 0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2805.55946287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30585637
PAW double counting = 5706.21245347 -5644.74873078
entropy T*S EENTRO = 0.02103395
eigenvalues EBANDS = -563.60757667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39520430 eV
energy without entropy = -90.41623825 energy(sigma->0) = -90.40221561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1861849E-02 (-0.3293311E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0377640 magnetization
Broyden mixing:
rms(total) = 0.49492E-02 rms(broyden)= 0.49484E-02
rms(prec ) = 0.71601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7918
5.1835 2.6658 2.4182 1.5097 1.0515 1.0515 1.0764 1.0764 0.9428 0.9428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2806.05376779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31752150
PAW double counting = 5707.88499643 -5646.42327106
entropy T*S EENTRO = 0.02095658
eigenvalues EBANDS = -563.12472404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39706614 eV
energy without entropy = -90.41802272 energy(sigma->0) = -90.40405167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1422327E-02 (-0.9207177E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0399800 magnetization
Broyden mixing:
rms(total) = 0.38549E-02 rms(broyden)= 0.38498E-02
rms(prec ) = 0.52577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8269
5.8635 2.7850 2.5621 1.7500 1.0182 1.0182 1.1271 1.1271 0.9800 0.9800
0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2805.91713167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29806343
PAW double counting = 5700.82986007 -5639.36362633
entropy T*S EENTRO = 0.02094618
eigenvalues EBANDS = -563.24782239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39848847 eV
energy without entropy = -90.41943465 energy(sigma->0) = -90.40547053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5785108E-03 (-0.1319975E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0396458 magnetization
Broyden mixing:
rms(total) = 0.23940E-02 rms(broyden)= 0.23938E-02
rms(prec ) = 0.30469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7947
6.0886 2.8424 2.3434 2.0144 1.0435 1.0435 1.1537 1.1537 1.0190 1.0190
0.8969 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2805.99242358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29951163
PAW double counting = 5703.17039069 -5641.70562636
entropy T*S EENTRO = 0.02097693
eigenvalues EBANDS = -563.17311853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39906698 eV
energy without entropy = -90.42004391 energy(sigma->0) = -90.40605929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2682695E-03 (-0.7971189E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0393958 magnetization
Broyden mixing:
rms(total) = 0.69650E-03 rms(broyden)= 0.69469E-03
rms(prec ) = 0.11495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9300
7.0649 3.5007 2.5279 2.2595 1.0595 1.0595 1.4381 1.1527 1.1527 1.0407
1.0407 0.8964 0.8964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2805.95600067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29686573
PAW double counting = 5703.99180093 -5642.52688529
entropy T*S EENTRO = 0.02095881
eigenvalues EBANDS = -563.20729700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39933525 eV
energy without entropy = -90.42029406 energy(sigma->0) = -90.40632152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.2210761E-03 (-0.3072751E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0391665 magnetization
Broyden mixing:
rms(total) = 0.52576E-03 rms(broyden)= 0.52513E-03
rms(prec ) = 0.72765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9130
7.2240 3.9198 2.6031 2.2206 1.6408 1.0595 1.0595 1.0925 1.0925 1.1057
1.1057 0.9590 0.8500 0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2805.98197376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29820758
PAW double counting = 5706.03379999 -5644.56928318
entropy T*S EENTRO = 0.02094586
eigenvalues EBANDS = -563.18247507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39955633 eV
energy without entropy = -90.42050219 energy(sigma->0) = -90.40653828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4172967E-04 (-0.3127991E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0391434 magnetization
Broyden mixing:
rms(total) = 0.47700E-03 rms(broyden)= 0.47696E-03
rms(prec ) = 0.62100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9629
7.4848 4.1405 2.5637 2.5637 1.7917 1.0716 1.0716 1.4755 1.2000 1.2000
1.1069 1.1069 0.9342 0.8659 0.8659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2805.97492618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29793542
PAW double counting = 5705.75836661 -5644.29377883
entropy T*S EENTRO = 0.02095723
eigenvalues EBANDS = -563.18937455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39959806 eV
energy without entropy = -90.42055529 energy(sigma->0) = -90.40658380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5291027E-04 (-0.1124654E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0391880 magnetization
Broyden mixing:
rms(total) = 0.31442E-03 rms(broyden)= 0.31418E-03
rms(prec ) = 0.40766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9619
7.6715 4.5043 2.8009 2.8009 2.0578 1.5750 1.0611 1.0611 1.0622 1.0622
1.0982 1.0982 0.8872 0.8872 0.9161 0.8459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2805.95382594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29718008
PAW double counting = 5704.58825721 -5643.12344746
entropy T*S EENTRO = 0.02096846
eigenvalues EBANDS = -563.21000556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39965097 eV
energy without entropy = -90.42061943 energy(sigma->0) = -90.40664046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4812571E-05 (-0.3058314E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0391880 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.34607104
-Hartree energ DENC = -2805.95648848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29737152
PAW double counting = 5704.60251415 -5643.13769627
entropy T*S EENTRO = 0.02095800
eigenvalues EBANDS = -563.20753694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39965578 eV
energy without entropy = -90.42061378 energy(sigma->0) = -90.40664178
--------------------------------------------------------------------------------------------------------
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 -79.7169 2 -79.7050 3 -79.5979 4 -79.6573 5 -93.1149
6 -93.1445 7 -92.9502 8 -92.8542 9 -39.6623 10 -39.6291
11 -39.6543 12 -39.6466 13 -39.5390 14 -39.5985 15 -39.8233
16 -39.8067 17 -39.8396 18 -43.9415
E-fermi : -5.8115 XC(G=0): -2.6755 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1893 2.00000
2 -24.0056 2.00000
3 -23.6610 2.00000
4 -23.3328 2.00000
5 -14.1020 2.00000
6 -13.3444 2.00000
7 -12.6611 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.771 20.579 0.039 0.019 -0.004 -0.049 -0.024 0.005
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0.003 -0.004 -0.047 0.069 -10.337 0.063 -0.093 12.778
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -14.14580 849.65810 0.83170 10.75652 -170.67654 -602.51289
Hartree 732.14616 1298.79786 775.02218 -27.57080 -98.49252 -427.34655
E(xc) -204.09251 -203.46200 -204.26595 0.19246 -0.18896 -0.33205
Local -1295.81169 -2704.64289 -1367.76673 29.44794 260.37251 1014.98913
n-local 16.81826 16.63916 16.20769 0.26514 -0.31918 -0.29858
augment 7.10140 6.58080 8.03487 -0.75599 0.42989 0.57804
Kinetic 746.92711 725.64273 761.17439 -12.53910 8.84818 14.86311
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5240184 -3.2531926 -3.2288021 -0.2038289 -0.0266039 -0.0597962
in kB -5.6461024 -5.2121914 -5.1731135 -0.3265700 -0.0426242 -0.0958040
external PRESSURE = -5.3438024 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
-----------------------------------------------------------------------------------------------
-.381E+02 0.155E+03 0.522E+02 0.393E+02 -.168E+03 -.585E+02 -.115E+01 0.125E+02 0.622E+01 0.696E-04 -.285E-03 0.566E-03
-.112E+02 -.416E+02 0.124E+03 -.527E+01 0.374E+02 -.135E+03 0.165E+02 0.415E+01 0.104E+02 0.542E-03 0.328E-03 -.208E-04
0.166E+02 0.716E+02 -.163E+03 -.638E+01 -.771E+02 0.180E+03 -.102E+02 0.546E+01 -.168E+02 0.151E-03 -.638E-03 0.816E-03
0.106E+03 -.147E+03 0.522E+02 -.136E+03 0.146E+03 -.728E+02 0.311E+02 0.144E+01 0.205E+02 -.603E-03 0.746E-03 -.158E-03
0.926E+02 0.145E+03 -.456E+00 -.953E+02 -.148E+03 0.251E+00 0.272E+01 0.248E+01 0.227E+00 -.109E-02 0.217E-04 0.156E-02
-.154E+03 0.632E+02 0.314E+02 0.158E+03 -.639E+02 -.314E+02 -.401E+01 0.714E+00 0.200E-01 0.131E-02 0.219E-05 -.335E-04
0.856E+02 -.484E+02 -.140E+03 -.873E+02 0.502E+02 0.142E+03 0.170E+01 -.187E+01 -.219E+01 0.241E-03 -.158E-03 -.487E-03
-.483E+02 -.141E+03 0.455E+02 0.488E+02 0.144E+03 -.457E+02 -.545E+00 -.310E+01 0.158E+00 0.594E-04 0.824E-03 0.546E-04
0.265E+01 0.454E+02 -.219E+02 -.228E+01 -.482E+02 0.234E+02 -.371E+00 0.277E+01 -.150E+01 -.830E-04 -.995E-04 0.129E-03
0.438E+02 0.170E+02 0.263E+02 -.463E+02 -.170E+02 -.281E+02 0.253E+01 -.140E-01 0.187E+01 -.122E-03 -.528E-04 0.109E-03
-.293E+02 0.286E+02 0.351E+02 0.305E+02 -.303E+02 -.374E+02 -.125E+01 0.173E+01 0.238E+01 0.105E-03 -.102E-03 -.538E-04
-.438E+02 0.217E-02 -.270E+02 0.459E+02 0.559E+00 0.293E+02 -.208E+01 -.596E+00 -.225E+01 0.127E-03 -.192E-04 0.889E-04
0.486E+02 -.451E+00 -.180E+02 -.518E+02 0.102E+00 0.184E+02 0.316E+01 0.323E+00 -.332E+00 -.613E-04 -.171E-04 -.103E-05
-.939E+01 -.195E+02 -.446E+02 0.108E+02 0.206E+02 0.472E+02 -.140E+01 -.106E+01 -.261E+01 0.273E-04 0.334E-04 0.357E-04
0.233E+02 -.293E+02 0.217E+02 -.260E+02 0.308E+02 -.227E+02 0.263E+01 -.141E+01 0.986E+00 0.225E-05 0.108E-03 0.182E-04
-.311E+02 -.185E+02 0.274E+02 0.335E+02 0.191E+02 -.294E+02 -.235E+01 -.570E+00 0.197E+01 0.101E-04 0.927E-04 -.263E-04
-.204E+02 -.282E+02 -.250E+02 0.212E+02 0.293E+02 0.278E+02 -.818E+00 -.110E+01 -.270E+01 -.234E-04 0.101E-03 0.562E-04
-.622E+02 -.694E+02 0.703E+01 0.687E+02 0.739E+02 -.802E+01 -.660E+01 -.467E+01 0.108E+01 -.481E-03 -.198E-03 0.914E-04
-----------------------------------------------------------------------------------------------
-.294E+02 -.171E+02 -.174E+02 -.142E-13 0.995E-13 -.409E-13 0.295E+02 0.171E+02 0.174E+02 0.175E-03 0.689E-03 0.275E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58706 2.63399 4.90947 0.040867 0.022288 -0.024469
5.30356 4.91805 3.66416 0.025814 -0.062081 0.007179
3.12538 3.55820 7.00639 0.009911 0.020563 -0.086529
2.60304 6.08344 6.05192 0.204335 0.268497 -0.125891
3.26778 2.39321 5.85353 0.010592 0.046597 0.023467
5.83413 3.48941 4.28108 -0.015079 -0.006719 0.030134
2.44625 5.03195 7.31330 -0.037402 -0.073900 0.085259
5.60608 6.53485 3.56754 0.012067 0.009027 0.004399
3.44213 1.09116 6.55494 -0.005542 0.040431 -0.033068
2.06315 2.39876 4.97235 0.027501 -0.018341 0.032463
6.41989 2.68312 3.17740 -0.020320 0.004491 0.033772
6.82965 3.77933 5.35612 -0.018842 -0.034948 -0.010577
0.97724 4.87289 7.47155 0.020913 -0.025496 0.021116
3.11447 5.54277 8.54355 -0.009829 0.006851 -0.027317
4.36149 7.20907 3.10524 -0.000029 0.012767 -0.013758
6.72688 6.80529 2.62146 -0.016985 0.006019 -0.019096
5.98643 7.07363 4.91376 -0.042267 -0.018649 0.008945
3.40626 6.62607 5.94683 -0.185705 -0.197398 0.093970
-----------------------------------------------------------------------------------
total drift: 0.021299 -0.006698 -0.007432
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3996557805 eV
energy without entropy= -90.4206137799 energy(sigma->0) = -90.40664178
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.235 2.972 0.005 4.211
3 1.238 2.967 0.005 4.210
4 1.244 2.946 0.010 4.200
5 0.670 0.954 0.306 1.930
6 0.669 0.956 0.308 1.933
7 0.675 0.961 0.299 1.935
8 0.687 0.980 0.204 1.870
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 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 0.151 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 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.000
User time (sec): 156.148
System time (sec): 0.852
Elapsed time (sec): 157.274
Maximum memory used (kb): 892932.
Average memory used (kb): N/A
Minor page faults: 177087
Major page faults: 0
Voluntary context switches: 4434