./iterations/neb0_image03_iter122_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 02:10:12
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 0.466 0.240 0.486- 5 1.64 6 1.64
2 0.527 0.482 0.385- 6 1.64 8 1.65
3 0.322 0.362 0.680- 7 1.64 5 1.64
4 0.321 0.609 0.590- 18 0.97 7 1.65
5 0.329 0.236 0.576- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.339 0.434- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.270 0.513 0.715- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.539 0.647 0.380- 17 1.49 16 1.50 15 1.50 2 1.65
9 0.331 0.110 0.655- 5 1.49
10 0.211 0.240 0.484- 5 1.49
11 0.650 0.270 0.318- 6 1.49
12 0.683 0.361 0.546- 6 1.49
13 0.121 0.515 0.723- 7 1.49
14 0.332 0.554 0.844- 7 1.49
15 0.405 0.710 0.353- 8 1.50
16 0.630 0.682 0.267- 8 1.50
17 0.595 0.701 0.507- 8 1.49
18 0.292 0.702 0.588- 4 0.97
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)
0.466065570 0.240380940 0.486084410
0.526542810 0.482208230 0.384578150
0.321599510 0.361736210 0.680310120
0.321143410 0.609214920 0.590399190
0.328728620 0.235636610 0.575511600
0.587158040 0.338581170 0.433938070
0.269717760 0.513049040 0.714817110
0.538928980 0.646995810 0.379778450
0.330685070 0.109981100 0.655235460
0.210711280 0.239509570 0.484437660
0.650279880 0.270306080 0.318140570
0.683139910 0.360909250 0.545923650
0.121063210 0.515233710 0.723050700
0.331887660 0.553863840 0.843696960
0.405465140 0.710136970 0.352766160
0.630399050 0.682261210 0.266745770
0.595056870 0.700707930 0.507338820
0.291513380 0.701805390 0.588305100
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)
0.46606557 0.24038094 0.48608441
0.52654281 0.48220823 0.38457815
0.32159951 0.36173621 0.68031012
0.32114341 0.60921492 0.59039919
0.32872862 0.23563661 0.57551160
0.58715804 0.33858117 0.43393807
0.26971776 0.51304904 0.71481711
0.53892898 0.64699581 0.37977845
0.33068507 0.10998110 0.65523546
0.21071128 0.23950957 0.48443766
0.65027988 0.27030608 0.31814057
0.68313991 0.36090925 0.54592365
0.12106321 0.51523371 0.72305070
0.33188766 0.55386384 0.84369696
0.40546514 0.71013697 0.35276616
0.63039905 0.68226121 0.26674577
0.59505687 0.70070793 0.50733882
0.29151338 0.70180539 0.58830510
position of ions in cartesian coordinates (Angst):
4.66065570 2.40380940 4.86084410
5.26542810 4.82208230 3.84578150
3.21599510 3.61736210 6.80310120
3.21143410 6.09214920 5.90399190
3.28728620 2.35636610 5.75511600
5.87158040 3.38581170 4.33938070
2.69717760 5.13049040 7.14817110
5.38928980 6.46995810 3.79778450
3.30685070 1.09981100 6.55235460
2.10711280 2.39509570 4.84437660
6.50279880 2.70306080 3.18140570
6.83139910 3.60909250 5.45923650
1.21063210 5.15233710 7.23050700
3.31887660 5.53863840 8.43696960
4.05465140 7.10136970 3.52766160
6.30399050 6.82261210 2.66745770
5.95056870 7.00707930 5.07338820
2.91513380 7.01805390 5.88305100
--------------------------------------------------------------------------------------------------------
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 1344
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) : 0.3665858E+03 (-0.1431854E+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 = 954.28093444
-Hartree energ DENC = -2748.45935872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93064694
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00319772
eigenvalues EBANDS = -271.89445562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.58578276 eV
energy without entropy = 366.58258503 energy(sigma->0) = 366.58471685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3638648E+03 (-0.3526650E+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 = 954.28093444
-Hartree energ DENC = -2748.45935872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93064694
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144962
eigenvalues EBANDS = -635.75748897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.72100130 eV
energy without entropy = 2.71955168 energy(sigma->0) = 2.72051810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9842190E+02 (-0.9811308E+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 = 954.28093444
-Hartree energ DENC = -2748.45935872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93064694
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02582064
eigenvalues EBANDS = -734.20376396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70090266 eV
energy without entropy = -95.72672331 energy(sigma->0) = -95.70950954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4471997E+01 (-0.4462488E+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 = 954.28093444
-Hartree energ DENC = -2748.45935872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93064694
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03152258
eigenvalues EBANDS = -738.68146246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17289923 eV
energy without entropy = -100.20442181 energy(sigma->0) = -100.18340676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8975074E-01 (-0.8971322E-01)
number of electron 50.0000131 magnetization
augmentation part 2.6716323 magnetization
Broyden mixing:
rms(total) = 0.22219E+01 rms(broyden)= 0.22208E+01
rms(prec ) = 0.27324E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2748.45935872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93064694
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03108501
eigenvalues EBANDS = -738.77077563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26264997 eV
energy without entropy = -100.29373497 energy(sigma->0) = -100.27301163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8581459E+01 (-0.3066675E+01)
number of electron 50.0000111 magnetization
augmentation part 2.1117349 magnetization
Broyden mixing:
rms(total) = 0.11615E+01 rms(broyden)= 0.11611E+01
rms(prec ) = 0.12981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
1.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2851.61441073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63154922
PAW double counting = 3105.29525885 -3043.70649833
entropy T*S EENTRO = 0.02616451
eigenvalues EBANDS = -632.22934042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68119125 eV
energy without entropy = -91.70735577 energy(sigma->0) = -91.68991276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8417037E+00 (-0.1823891E+00)
number of electron 50.0000111 magnetization
augmentation part 2.0253016 magnetization
Broyden mixing:
rms(total) = 0.48210E+00 rms(broyden)= 0.48203E+00
rms(prec ) = 0.59167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
1.1391 1.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2878.57887601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73934946
PAW double counting = 4725.97796978 -4664.50580494
entropy T*S EENTRO = 0.02644558
eigenvalues EBANDS = -606.41465707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83948756 eV
energy without entropy = -90.86593314 energy(sigma->0) = -90.84830275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4013794E+00 (-0.5631289E-01)
number of electron 50.0000110 magnetization
augmentation part 2.0480254 magnetization
Broyden mixing:
rms(total) = 0.16668E+00 rms(broyden)= 0.16667E+00
rms(prec ) = 0.23326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
2.1834 1.0988 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2894.17183877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99266815
PAW double counting = 5444.88223659 -5383.41603439
entropy T*S EENTRO = 0.02605434
eigenvalues EBANDS = -591.66727970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43810813 eV
energy without entropy = -90.46416247 energy(sigma->0) = -90.44679291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9505033E-01 (-0.1288013E-01)
number of electron 50.0000111 magnetization
augmentation part 2.0516930 magnetization
Broyden mixing:
rms(total) = 0.45722E-01 rms(broyden)= 0.45692E-01
rms(prec ) = 0.93807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
2.2978 1.1566 1.1566 1.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2910.06342601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98885613
PAW double counting = 5743.02893600 -5681.61591483
entropy T*S EENTRO = 0.02509232
eigenvalues EBANDS = -576.62268706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34305781 eV
energy without entropy = -90.36815013 energy(sigma->0) = -90.35142191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8351400E-02 (-0.3572673E-02)
number of electron 50.0000111 magnetization
augmentation part 2.0439165 magnetization
Broyden mixing:
rms(total) = 0.33203E-01 rms(broyden)= 0.33189E-01
rms(prec ) = 0.65607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
2.1842 1.8010 1.0892 1.0892 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2916.65210594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27217222
PAW double counting = 5772.94054078 -5711.53981355
entropy T*S EENTRO = 0.02569369
eigenvalues EBANDS = -570.29727925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33470641 eV
energy without entropy = -90.36040010 energy(sigma->0) = -90.34327097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.2646253E-02 (-0.8652833E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0450823 magnetization
Broyden mixing:
rms(total) = 0.17135E-01 rms(broyden)= 0.17116E-01
rms(prec ) = 0.42339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.5132 2.3872 1.0744 1.0744 0.8793 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2919.93208819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32281507
PAW double counting = 5740.07864181 -5678.65069832
entropy T*S EENTRO = 0.02623660
eigenvalues EBANDS = -567.09834527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33735266 eV
energy without entropy = -90.36358926 energy(sigma->0) = -90.34609820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1620568E-02 (-0.2926452E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0446503 magnetization
Broyden mixing:
rms(total) = 0.11348E-01 rms(broyden)= 0.11343E-01
rms(prec ) = 0.26064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
2.7388 2.6328 1.1879 1.1879 1.0136 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2923.24103468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41808487
PAW double counting = 5734.17441457 -5672.73605523
entropy T*S EENTRO = 0.02609509
eigenvalues EBANDS = -563.89656349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33897323 eV
energy without entropy = -90.36506832 energy(sigma->0) = -90.34767159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4579447E-02 (-0.3199179E-03)
number of electron 50.0000111 magnetization
augmentation part 2.0458733 magnetization
Broyden mixing:
rms(total) = 0.86905E-02 rms(broyden)= 0.86843E-02
rms(prec ) = 0.16218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6359
3.4269 2.5609 2.1516 1.1289 1.1289 0.9267 0.8815 0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2924.92298006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42213518
PAW double counting = 5717.57865412 -5656.12654361
entropy T*S EENTRO = 0.02604790
eigenvalues EBANDS = -562.23695184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34355268 eV
energy without entropy = -90.36960058 energy(sigma->0) = -90.35223531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4181455E-02 (-0.1039409E-03)
number of electron 50.0000111 magnetization
augmentation part 2.0440933 magnetization
Broyden mixing:
rms(total) = 0.40429E-02 rms(broyden)= 0.40406E-02
rms(prec ) = 0.81397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
4.5603 2.5917 2.2659 1.1112 1.1112 1.0907 0.9335 0.9045 0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2926.38697287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45700128
PAW double counting = 5722.12302628 -5660.67321212
entropy T*S EENTRO = 0.02604359
eigenvalues EBANDS = -560.80970593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34773413 eV
energy without entropy = -90.37377772 energy(sigma->0) = -90.35641533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2188643E-02 (-0.3063855E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0443035 magnetization
Broyden mixing:
rms(total) = 0.24114E-02 rms(broyden)= 0.24099E-02
rms(prec ) = 0.50141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7556
5.2116 2.6508 2.3284 1.2170 1.2170 0.9386 1.0899 1.0899 0.9064 0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2926.59500454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44859752
PAW double counting = 5718.27043683 -5656.81916816
entropy T*S EENTRO = 0.02606973
eigenvalues EBANDS = -560.59693979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34992277 eV
energy without entropy = -90.37599251 energy(sigma->0) = -90.35861269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1783738E-02 (-0.1475437E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0446356 magnetization
Broyden mixing:
rms(total) = 0.13795E-02 rms(broyden)= 0.13790E-02
rms(prec ) = 0.28672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8828
6.0840 2.8746 2.2913 2.2059 0.9130 0.9130 1.0958 1.0958 1.1542 1.1542
0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2926.66147196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44287644
PAW double counting = 5717.91825954 -5656.46705107
entropy T*S EENTRO = 0.02606550
eigenvalues EBANDS = -560.52647061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35170651 eV
energy without entropy = -90.37777202 energy(sigma->0) = -90.36039501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1134438E-02 (-0.1168563E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0446549 magnetization
Broyden mixing:
rms(total) = 0.71597E-03 rms(broyden)= 0.71581E-03
rms(prec ) = 0.12491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0086
7.0701 3.6426 2.5427 2.3013 0.9099 0.9099 1.2536 1.2536 1.1292 1.1292
1.0378 0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2926.67963953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43839388
PAW double counting = 5718.44781169 -5656.99694210
entropy T*S EENTRO = 0.02607881
eigenvalues EBANDS = -560.50462934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35284095 eV
energy without entropy = -90.37891976 energy(sigma->0) = -90.36153389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2986019E-03 (-0.3023816E-05)
number of electron 50.0000111 magnetization
augmentation part 2.0445847 magnetization
Broyden mixing:
rms(total) = 0.45064E-03 rms(broyden)= 0.45029E-03
rms(prec ) = 0.70435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9621
7.1908 3.7783 2.4964 2.2432 1.4582 0.9085 0.9085 1.2012 1.2012 1.1685
1.1685 0.9219 0.8622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2926.67769637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43816260
PAW double counting = 5719.57447724 -5658.12349246
entropy T*S EENTRO = 0.02607163
eigenvalues EBANDS = -560.50674782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35313955 eV
energy without entropy = -90.37921118 energy(sigma->0) = -90.36183010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.9620267E-04 (-0.5399586E-06)
number of electron 50.0000111 magnetization
augmentation part 2.0445888 magnetization
Broyden mixing:
rms(total) = 0.23185E-03 rms(broyden)= 0.23179E-03
rms(prec ) = 0.39692E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0599
7.6194 4.4602 2.6767 2.3539 2.2298 0.9091 0.9091 1.2584 1.2584 1.1321
1.1321 1.0027 0.9485 0.9485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2926.66463877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43821561
PAW double counting = 5719.62387411 -5658.17274002
entropy T*S EENTRO = 0.02606737
eigenvalues EBANDS = -560.52009969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35323576 eV
energy without entropy = -90.37930312 energy(sigma->0) = -90.36192488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.7057711E-04 (-0.1180033E-05)
number of electron 50.0000111 magnetization
augmentation part 2.0445834 magnetization
Broyden mixing:
rms(total) = 0.26464E-03 rms(broyden)= 0.26444E-03
rms(prec ) = 0.35529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0162
7.6945 4.5744 2.7105 2.4742 2.1370 1.1567 1.1567 1.3193 0.9081 0.9081
0.9162 1.0494 1.0494 1.0938 1.0938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2926.66178016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43843606
PAW double counting = 5719.49085334 -5658.03970184
entropy T*S EENTRO = 0.02606997
eigenvalues EBANDS = -560.52326934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35330633 eV
energy without entropy = -90.37937630 energy(sigma->0) = -90.36199632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1006372E-04 (-0.1771058E-06)
number of electron 50.0000111 magnetization
augmentation part 2.0445626 magnetization
Broyden mixing:
rms(total) = 0.17406E-03 rms(broyden)= 0.17400E-03
rms(prec ) = 0.22936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0160
7.7475 4.7943 2.8885 2.4876 2.1449 1.3926 1.3926 0.9093 0.9093 1.1479
1.1479 1.1940 1.1940 1.0046 0.9502 0.9502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2926.66606909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43852288
PAW double counting = 5719.46365060 -5658.01261118
entropy T*S EENTRO = 0.02607316
eigenvalues EBANDS = -560.51896840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35331640 eV
energy without entropy = -90.37938956 energy(sigma->0) = -90.36200745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.6528426E-05 (-0.2291102E-06)
number of electron 50.0000111 magnetization
augmentation part 2.0445626 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 954.28093444
-Hartree energ DENC = -2926.66819878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43855293
PAW double counting = 5719.37449636 -5657.92353363
entropy T*S EENTRO = 0.02607257
eigenvalues EBANDS = -560.51679800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35332293 eV
energy without entropy = -90.37939549 energy(sigma->0) = -90.36201378
--------------------------------------------------------------------------------------------------------
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 -79.6537 2 -79.5247 3 -79.6886 4 -79.6800 5 -93.1290
6 -93.0319 7 -92.9888 8 -92.6005 9 -39.6989 10 -39.6634
11 -39.5925 12 -39.6030 13 -39.5139 14 -39.5162 15 -39.4976
16 -39.4101 17 -39.5448 18 -44.0434
E-fermi : -5.7119 XC(G=0): -2.6463 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2775 2.00000
2 -23.9711 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.674 -16.754 -0.044 -0.018 0.009 0.055 0.023 -0.011
-16.754 20.557 0.056 0.023 -0.011 -0.071 -0.030 0.014
-0.044 0.056 -10.248 0.019 -0.042 12.658 -0.025 0.057
-0.018 0.023 0.019 -10.249 0.064 -0.025 12.659 -0.085
0.009 -0.011 -0.042 0.064 -10.329 0.057 -0.085 12.766
0.055 -0.071 12.658 -0.025 0.057 -15.554 0.033 -0.076
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total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.153 0.063 -0.030 0.062 0.026 -0.012
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0.153 0.143 2.282 -0.037 0.084 0.289 -0.025 0.058
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-0.012 -0.005 0.058 -0.088 0.399 0.017 -0.024 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 -92.72581 1116.37441 -69.36974 -45.27435 -100.61704 -660.49518
Hartree 694.01709 1492.97549 739.66372 -28.13231 -60.59101 -473.82430
E(xc) -204.40098 -203.30070 -204.45851 -0.07773 -0.10933 -0.40463
Local -1193.61622 -3146.68200 -1266.28878 66.83668 157.02860 1120.66134
n-local 16.04320 16.49028 16.42197 -0.41595 -0.04848 0.27615
augment 8.06864 5.62342 8.14657 0.46237 0.19692 0.50319
Kinetic 762.07007 707.77784 765.62050 6.78155 3.94236 12.79834
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0109503 -3.2082167 -2.7312118 0.1802515 -0.1979805 -0.4850774
in kB -4.8240763 -5.1401320 -4.3758857 0.2887948 -0.3171998 -0.7771800
external PRESSURE = -4.7800313 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
-----------------------------------------------------------------------------------------------
-.456E+02 0.187E+03 0.590E+02 0.491E+02 -.205E+03 -.666E+02 -.356E+01 0.180E+02 0.756E+01 0.328E-03 -.294E-04 -.668E-04
-.328E+02 -.403E+02 0.134E+03 0.184E+02 0.368E+02 -.143E+03 0.145E+02 0.358E+01 0.900E+01 -.222E-03 0.141E-03 -.800E-04
0.409E+02 0.720E+02 -.162E+03 -.317E+02 -.775E+02 0.176E+03 -.909E+01 0.542E+01 -.139E+02 0.125E-03 -.149E-03 0.189E-03
0.349E+02 -.134E+03 0.271E+02 -.133E+02 0.115E+03 -.501E+02 -.216E+02 0.197E+02 0.230E+02 0.701E-03 -.872E-04 -.511E-03
0.109E+03 0.143E+03 -.501E+01 -.112E+03 -.145E+03 0.459E+01 0.251E+01 0.223E+01 0.437E+00 -.606E-03 0.270E-03 0.738E-03
-.167E+03 0.617E+02 0.355E+02 0.170E+03 -.620E+02 -.356E+02 -.362E+01 0.381E+00 0.137E+00 0.333E-03 0.118E-02 -.541E-03
0.993E+02 -.600E+02 -.147E+03 -.101E+03 0.618E+02 0.149E+03 0.197E+01 -.183E+01 -.218E+01 0.397E-03 -.220E-03 -.494E-03
-.466E+02 -.145E+03 0.539E+02 0.478E+02 0.149E+03 -.545E+02 -.133E+01 -.389E+01 0.482E+00 -.119E-03 -.802E-03 0.109E-03
0.846E+01 0.437E+02 -.252E+02 -.839E+01 -.463E+02 0.269E+02 -.488E-01 0.267E+01 -.171E+01 -.294E-04 -.612E-04 0.263E-04
0.451E+02 0.155E+02 0.270E+02 -.476E+02 -.154E+02 -.289E+02 0.248E+01 -.833E-01 0.193E+01 -.729E-04 -.148E-04 0.732E-05
-.317E+02 0.250E+02 0.374E+02 0.330E+02 -.265E+02 -.399E+02 -.134E+01 0.147E+01 0.250E+01 0.479E-04 -.203E-04 -.237E-04
-.453E+02 0.178E+01 -.282E+02 0.473E+02 -.132E+01 0.305E+02 -.201E+01 -.466E+00 -.236E+01 0.384E-04 0.142E-04 -.228E-04
0.497E+02 -.660E+01 -.159E+02 -.529E+02 0.663E+01 0.161E+02 0.314E+01 -.339E-01 -.168E+00 -.368E-04 -.342E-04 -.888E-05
-.796E+01 -.172E+02 -.474E+02 0.929E+01 0.181E+02 0.501E+02 -.134E+01 -.862E+00 -.275E+01 0.398E-04 0.287E-05 0.137E-04
0.249E+02 -.305E+02 0.236E+02 -.275E+02 0.316E+02 -.241E+02 0.272E+01 -.127E+01 0.550E+00 0.443E-04 -.341E-05 0.534E-04
-.270E+02 -.210E+02 0.327E+02 0.289E+02 0.217E+02 -.350E+02 -.186E+01 -.720E+00 0.232E+01 -.497E-05 0.195E-04 0.641E-05
-.275E+02 -.292E+02 -.234E+02 0.287E+02 0.303E+02 0.260E+02 -.114E+01 -.111E+01 -.265E+01 -.569E-04 -.161E-05 -.286E-04
0.357E+02 -.100E+03 0.137E+01 -.380E+02 0.108E+03 -.179E+01 0.237E+01 -.787E+01 0.403E+00 0.181E-03 -.323E-03 -.243E-04
-----------------------------------------------------------------------------------------------
0.173E+02 -.353E+02 -.226E+02 -.213E-13 -.142E-13 -.879E-13 -.172E+02 0.353E+02 0.226E+02 0.109E-02 -.123E-03 -.658E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66066 2.40381 4.86084 -0.011208 0.001340 0.016246
5.26543 4.82208 3.84578 0.010001 0.127858 -0.042322
3.21600 3.61736 6.80310 0.040286 -0.084687 0.010047
3.21143 6.09215 5.90399 -0.017046 0.212025 -0.017652
3.28729 2.35637 5.75512 -0.038661 0.021480 0.025600
5.87158 3.38581 4.33938 -0.049268 0.030247 -0.028354
2.69718 5.13049 7.14817 -0.067977 -0.030414 0.099370
5.38929 6.46996 3.79778 -0.130858 0.011199 -0.091124
3.30685 1.09981 6.55235 0.015758 0.010970 -0.007109
2.10711 2.39510 4.84438 0.017767 0.001377 -0.011924
6.50280 2.70306 3.18141 0.038966 -0.019486 0.006624
6.83140 3.60909 5.45924 0.019579 -0.007777 -0.008921
1.21063 5.15234 7.23051 -0.049565 0.002734 0.032802
3.31888 5.53864 8.43697 -0.010397 -0.021709 0.015444
4.05465 7.10137 3.52766 0.178492 -0.139686 -0.003118
6.30399 6.82261 2.66746 0.016459 0.015300 0.043518
5.95057 7.00708 5.07339 0.019751 -0.018739 -0.026255
2.91513 7.01805 5.88305 0.017921 -0.112034 -0.012869
-----------------------------------------------------------------------------------
total drift: 0.017387 -0.001242 -0.011160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3533229255 eV
energy without entropy= -90.3793954921 energy(sigma->0) = -90.36201378
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.974 0.005 4.215
2 1.233 2.975 0.005 4.213
3 1.234 2.981 0.005 4.219
4 1.245 2.950 0.010 4.205
5 0.671 0.957 0.309 1.936
6 0.671 0.959 0.310 1.939
7 0.674 0.965 0.303 1.942
8 0.685 0.967 0.201 1.853
9 0.152 0.001 0.000 0.153
10 0.152 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 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.264
User time (sec): 158.404
System time (sec): 0.860
Elapsed time (sec): 159.423
Maximum memory used (kb): 895872.
Average memory used (kb): N/A
Minor page faults: 170700
Major page faults: 0
Voluntary context switches: 3332