./iterations/neb0_image03_iter283_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 09:42:55
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 0.458 0.263 0.483- 6 1.64 5 1.64
2 0.545 0.492 0.372- 6 1.64 8 1.65
3 0.305 0.362 0.683- 5 1.63 7 1.64
4 0.295 0.630 0.628- 18 0.98 7 1.66
5 0.324 0.241 0.575- 10 1.48 9 1.48 3 1.63 1 1.64
6 0.590 0.346 0.432- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.251 0.509 0.733- 14 1.48 13 1.48 3 1.64 4 1.66
8 0.564 0.656 0.371- 15 1.49 17 1.50 16 1.51 2 1.65
9 0.342 0.115 0.651- 5 1.48
10 0.208 0.236 0.484- 5 1.48
11 0.651 0.269 0.321- 6 1.48
12 0.684 0.364 0.545- 6 1.49
13 0.104 0.500 0.751- 7 1.48
14 0.319 0.547 0.858- 7 1.48
15 0.430 0.718 0.361- 8 1.49
16 0.645 0.695 0.250- 8 1.51
17 0.632 0.701 0.497- 8 1.50
18 0.264 0.629 0.535- 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)
0.457816480 0.262771260 0.482670920
0.544770700 0.491643350 0.372322530
0.305084160 0.362456170 0.682852610
0.294864770 0.630133010 0.628081430
0.324280690 0.240922660 0.575330200
0.589516110 0.345767220 0.431832020
0.250712050 0.509301010 0.732903930
0.564461300 0.655798930 0.371237770
0.341793690 0.114505540 0.651024790
0.207527830 0.236116030 0.483990620
0.650772770 0.268674060 0.320724250
0.684222830 0.364324590 0.545300410
0.103672500 0.500038820 0.750864880
0.319131870 0.546728600 0.858201640
0.429857920 0.717988300 0.361237070
0.645326560 0.695276000 0.250132460
0.632390740 0.700757450 0.497026800
0.263883130 0.629314990 0.535323270
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)
0.45781648 0.26277126 0.48267092
0.54477070 0.49164335 0.37232253
0.30508416 0.36245617 0.68285261
0.29486477 0.63013301 0.62808143
0.32428069 0.24092266 0.57533020
0.58951611 0.34576722 0.43183202
0.25071205 0.50930101 0.73290393
0.56446130 0.65579893 0.37123777
0.34179369 0.11450554 0.65102479
0.20752783 0.23611603 0.48399062
0.65077277 0.26867406 0.32072425
0.68422283 0.36432459 0.54530041
0.10367250 0.50003882 0.75086488
0.31913187 0.54672860 0.85820164
0.42985792 0.71798830 0.36123707
0.64532656 0.69527600 0.25013246
0.63239074 0.70075745 0.49702680
0.26388313 0.62931499 0.53532327
position of ions in cartesian coordinates (Angst):
4.57816480 2.62771260 4.82670920
5.44770700 4.91643350 3.72322530
3.05084160 3.62456170 6.82852610
2.94864770 6.30133010 6.28081430
3.24280690 2.40922660 5.75330200
5.89516110 3.45767220 4.31832020
2.50712050 5.09301010 7.32903930
5.64461300 6.55798930 3.71237770
3.41793690 1.14505540 6.51024790
2.07527830 2.36116030 4.83990620
6.50772770 2.68674060 3.20724250
6.84222830 3.64324590 5.45300410
1.03672500 5.00038820 7.50864880
3.19131870 5.46728600 8.58201640
4.29857920 7.17988300 3.61237070
6.45326560 6.95276000 2.50132460
6.32390740 7.00757450 4.97026800
2.63883130 6.29314990 5.35323270
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3630221E+03 (-0.1432158E+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 = 842.40193894
-Hartree energ DENC = -2637.31232510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77506245
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00060456
eigenvalues EBANDS = -274.56680909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.02208062 eV
energy without entropy = 363.02268518 energy(sigma->0) = 363.02228214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3620716E+03 (-0.3496723E+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 = 842.40193894
-Hartree energ DENC = -2637.31232510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77506245
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144993
eigenvalues EBANDS = -636.64045564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.95048857 eV
energy without entropy = 0.94903863 energy(sigma->0) = 0.95000526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9694152E+02 (-0.9663317E+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 = 842.40193894
-Hartree energ DENC = -2637.31232510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77506245
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02248288
eigenvalues EBANDS = -733.60300707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99102992 eV
energy without entropy = -96.01351280 energy(sigma->0) = -95.99852422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4307321E+01 (-0.4297656E+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 = 842.40193894
-Hartree energ DENC = -2637.31232510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77506245
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02811010
eigenvalues EBANDS = -737.91595508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29835071 eV
energy without entropy = -100.32646081 energy(sigma->0) = -100.30772074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8497080E-01 (-0.8494771E-01)
number of electron 49.9999944 magnetization
augmentation part 2.6768498 magnetization
Broyden mixing:
rms(total) = 0.22263E+01 rms(broyden)= 0.22252E+01
rms(prec ) = 0.27388E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2637.31232510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77506245
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02783614
eigenvalues EBANDS = -738.00065192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38332151 eV
energy without entropy = -100.41115765 energy(sigma->0) = -100.39260022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8676854E+01 (-0.3132097E+01)
number of electron 49.9999952 magnetization
augmentation part 2.1126805 magnetization
Broyden mixing:
rms(total) = 0.11704E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.13049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1647
1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2740.93087571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55784453
PAW double counting = 3107.58410625 -3046.00782128
entropy T*S EENTRO = 0.02622131
eigenvalues EBANDS = -630.97303285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70646761 eV
energy without entropy = -91.73268892 energy(sigma->0) = -91.71520804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8380568E+00 (-0.1795298E+00)
number of electron 49.9999954 magnetization
augmentation part 2.0267601 magnetization
Broyden mixing:
rms(total) = 0.48479E+00 rms(broyden)= 0.48472E+00
rms(prec ) = 0.59241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
1.1311 1.3920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2767.12127763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64888312
PAW double counting = 4728.82770794 -4667.36360528
entropy T*S EENTRO = 0.02570301
eigenvalues EBANDS = -605.92291212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86841083 eV
energy without entropy = -90.89411384 energy(sigma->0) = -90.87697850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3911983E+00 (-0.5592934E-01)
number of electron 49.9999953 magnetization
augmentation part 2.0480520 magnetization
Broyden mixing:
rms(total) = 0.16937E+00 rms(broyden)= 0.16935E+00
rms(prec ) = 0.23131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.1978 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2782.51068326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91348382
PAW double counting = 5449.56414280 -5388.10589403
entropy T*S EENTRO = 0.02529166
eigenvalues EBANDS = -591.40064361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47721249 eV
energy without entropy = -90.50250416 energy(sigma->0) = -90.48564305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8929892E-01 (-0.1358828E-01)
number of electron 49.9999953 magnetization
augmentation part 2.0518030 magnetization
Broyden mixing:
rms(total) = 0.44180E-01 rms(broyden)= 0.44158E-01
rms(prec ) = 0.88195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4872
2.3356 1.1127 1.1127 1.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2798.48817539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93954782
PAW double counting = 5756.07565337 -5694.67149868
entropy T*S EENTRO = 0.02517095
eigenvalues EBANDS = -576.30570177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38791357 eV
energy without entropy = -90.41308451 energy(sigma->0) = -90.39630388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6311842E-02 (-0.4337104E-02)
number of electron 49.9999953 magnetization
augmentation part 2.0417038 magnetization
Broyden mixing:
rms(total) = 0.32710E-01 rms(broyden)= 0.32693E-01
rms(prec ) = 0.58411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.1240 2.1240 0.8909 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2806.38847509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27739143
PAW double counting = 5787.00863861 -5725.61749899
entropy T*S EENTRO = 0.02502524
eigenvalues EBANDS = -568.72377306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38160173 eV
energy without entropy = -90.40662697 energy(sigma->0) = -90.38994347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3533949E-02 (-0.5539744E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0440693 magnetization
Broyden mixing:
rms(total) = 0.12351E-01 rms(broyden)= 0.12344E-01
rms(prec ) = 0.35225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
2.6185 2.1995 1.0216 1.0216 1.1255 1.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2807.67906245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24884020
PAW double counting = 5742.74065961 -5681.31917764
entropy T*S EENTRO = 0.02515512
eigenvalues EBANDS = -567.43864065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38513568 eV
energy without entropy = -90.41029080 energy(sigma->0) = -90.39352072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3529368E-02 (-0.5614303E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0464191 magnetization
Broyden mixing:
rms(total) = 0.11582E-01 rms(broyden)= 0.11577E-01
rms(prec ) = 0.23609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
2.7209 2.7209 1.1708 1.1708 0.9921 1.0429 1.0429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2810.66280963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33614670
PAW double counting = 5739.38943611 -5677.95535421
entropy T*S EENTRO = 0.02511687
eigenvalues EBANDS = -564.55829101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38866504 eV
energy without entropy = -90.41378192 energy(sigma->0) = -90.39703733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 823
total energy-change (2. order) :-0.4330591E-02 (-0.1412169E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0458291 magnetization
Broyden mixing:
rms(total) = 0.77919E-02 rms(broyden)= 0.77901E-02
rms(prec ) = 0.14264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6887
3.6493 2.3548 2.3548 0.9387 1.0839 1.0839 1.0221 1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2812.05306583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33701711
PAW double counting = 5720.68035758 -5659.23916250
entropy T*S EENTRO = 0.02506157
eigenvalues EBANDS = -563.18029369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39299564 eV
energy without entropy = -90.41805720 energy(sigma->0) = -90.40134949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3371996E-02 (-0.1068664E-03)
number of electron 49.9999953 magnetization
augmentation part 2.0444260 magnetization
Broyden mixing:
rms(total) = 0.50579E-02 rms(broyden)= 0.50563E-02
rms(prec ) = 0.81800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7660
4.6187 2.5780 2.3661 1.1483 1.1483 1.1310 0.9153 0.9943 0.9943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2813.43580779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37896614
PAW double counting = 5735.67134805 -5674.23173030
entropy T*S EENTRO = 0.02505083
eigenvalues EBANDS = -561.84128470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39636763 eV
energy without entropy = -90.42141846 energy(sigma->0) = -90.40471791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2174336E-02 (-0.3109800E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0444499 magnetization
Broyden mixing:
rms(total) = 0.23585E-02 rms(broyden)= 0.23577E-02
rms(prec ) = 0.43390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8881
5.7617 2.7052 2.3569 1.8859 1.0204 1.0204 1.1106 1.1106 0.9548 0.9548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2813.68444383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37323392
PAW double counting = 5729.82901306 -5668.38975337
entropy T*S EENTRO = 0.02505553
eigenvalues EBANDS = -561.58873741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39854197 eV
energy without entropy = -90.42359750 energy(sigma->0) = -90.40689381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1401509E-02 (-0.2820438E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0454476 magnetization
Broyden mixing:
rms(total) = 0.24359E-02 rms(broyden)= 0.24344E-02
rms(prec ) = 0.34794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8632
5.8745 2.8513 2.5992 1.0384 1.0384 1.4238 1.4238 1.1663 1.1663 1.0200
0.8929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2813.61610343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36134781
PAW double counting = 5727.38163083 -5665.94040027
entropy T*S EENTRO = 0.02505913
eigenvalues EBANDS = -561.64856769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39994348 eV
energy without entropy = -90.42500261 energy(sigma->0) = -90.40829652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.5692785E-03 (-0.1072471E-04)
number of electron 49.9999953 magnetization
augmentation part 2.0449092 magnetization
Broyden mixing:
rms(total) = 0.11493E-02 rms(broyden)= 0.11484E-02
rms(prec ) = 0.16426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8885
6.3169 3.0920 2.3103 2.3103 1.4871 1.0401 1.0401 1.1091 1.1091 1.0977
0.9534 0.7956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2813.70911971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36576079
PAW double counting = 5731.81401455 -5670.37405472
entropy T*S EENTRO = 0.02505157
eigenvalues EBANDS = -561.55925537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40051275 eV
energy without entropy = -90.42556433 energy(sigma->0) = -90.40886328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2670442E-03 (-0.5422026E-05)
number of electron 49.9999953 magnetization
augmentation part 2.0449392 magnetization
Broyden mixing:
rms(total) = 0.11201E-02 rms(broyden)= 0.11196E-02
rms(prec ) = 0.14873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9400
7.0020 3.7378 2.5713 2.2120 1.6098 1.0795 1.0795 0.9382 0.9382 1.0233
1.0233 1.0023 1.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2813.63897642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36077712
PAW double counting = 5730.66830330 -5669.22782234
entropy T*S EENTRO = 0.02503845
eigenvalues EBANDS = -561.62519005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40077980 eV
energy without entropy = -90.42581825 energy(sigma->0) = -90.40912595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8104754E-04 (-0.8615226E-06)
number of electron 49.9999953 magnetization
augmentation part 2.0449334 magnetization
Broyden mixing:
rms(total) = 0.58173E-03 rms(broyden)= 0.58162E-03
rms(prec ) = 0.79825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9169
7.0967 3.8728 2.5573 2.1609 1.6648 1.1948 1.1948 1.0543 1.0543 1.1205
1.1205 1.0170 0.9047 0.8227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2813.64795667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36132729
PAW double counting = 5730.87492685 -5669.43461281
entropy T*S EENTRO = 0.02503790
eigenvalues EBANDS = -561.61667353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40086085 eV
energy without entropy = -90.42589875 energy(sigma->0) = -90.40920681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.6524185E-04 (-0.2598127E-05)
number of electron 49.9999953 magnetization
augmentation part 2.0450792 magnetization
Broyden mixing:
rms(total) = 0.63258E-03 rms(broyden)= 0.63167E-03
rms(prec ) = 0.82247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9560
7.3238 4.3029 2.6371 2.6371 1.6837 1.1704 1.1704 1.4719 1.0357 1.0357
1.0977 1.0977 0.9376 0.9376 0.8011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2813.63388761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36058948
PAW double counting = 5730.18141782 -5668.74093678
entropy T*S EENTRO = 0.02503978
eigenvalues EBANDS = -561.63023891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40092609 eV
energy without entropy = -90.42596587 energy(sigma->0) = -90.40927268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3385687E-04 (-0.6160405E-06)
number of electron 49.9999953 magnetization
augmentation part 2.0450549 magnetization
Broyden mixing:
rms(total) = 0.18788E-03 rms(broyden)= 0.18765E-03
rms(prec ) = 0.24592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9588
7.6340 4.6189 2.8137 2.5164 1.7385 1.7385 1.1673 1.1673 1.0317 1.0317
1.1092 1.1092 0.9655 0.9655 0.8665 0.8665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2813.62931177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36053631
PAW double counting = 5730.37237170 -5668.93201363
entropy T*S EENTRO = 0.02503880
eigenvalues EBANDS = -561.63467149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40095995 eV
energy without entropy = -90.42599875 energy(sigma->0) = -90.40930621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8529847E-05 (-0.4132634E-06)
number of electron 49.9999953 magnetization
augmentation part 2.0450549 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.40193894
-Hartree energ DENC = -2813.63393013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36084177
PAW double counting = 5730.38717240 -5668.94685422
entropy T*S EENTRO = 0.02503977
eigenvalues EBANDS = -561.63032820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40096848 eV
energy without entropy = -90.42600825 energy(sigma->0) = -90.40931507
--------------------------------------------------------------------------------------------------------
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 -79.6869 2 -79.6296 3 -79.6689 4 -79.5674 5 -93.1192
6 -93.0758 7 -92.9398 8 -92.7796 9 -39.6797 10 -39.7328
11 -39.5772 12 -39.6483 13 -39.5479 14 -39.5779 15 -39.7878
16 -39.6167 17 -39.6668 18 -43.8240
E-fermi : -5.7783 XC(G=0): -2.6706 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1657 2.00000
2 -23.9312 2.00000
3 -23.6114 2.00000
4 -23.3174 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
13.682 -16.764 -0.030 -0.020 0.000 0.038 0.026 -0.000
-16.764 20.570 0.038 0.026 -0.001 -0.048 -0.033 0.001
-0.030 0.038 -10.245 0.022 -0.047 12.655 -0.029 0.063
-0.020 0.026 0.022 -10.255 0.065 -0.029 12.668 -0.087
0.000 -0.001 -0.047 0.065 -10.339 0.063 -0.087 12.780
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0.026 -0.033 -0.029 12.668 -0.087 0.039 -15.569 0.116
-0.000 0.001 0.063 -0.087 12.780 -0.084 0.116 -15.719
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.104 0.069 -0.002 0.042 0.028 -0.001
0.580 0.140 0.097 0.065 -0.001 0.019 0.013 -0.000
0.104 0.097 2.273 -0.041 0.096 0.279 -0.029 0.065
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-0.002 -0.001 0.096 -0.134 2.460 0.065 -0.090 0.407
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-0.001 -0.000 0.065 -0.090 0.407 0.018 -0.025 0.076
------------------------ 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 -45.64695 902.70817 -14.66138 28.57103 -84.48471 -597.34082
Hartree 727.63612 1357.74117 728.25883 5.57531 -46.23355 -442.77930
E(xc) -204.37690 -203.55351 -204.10851 0.08113 -0.09159 -0.25733
Local -1273.50889 -2820.94551 -1287.32064 -31.12859 126.95446 1034.16925
n-local 16.41282 15.54745 17.10265 0.07136 -0.19846 0.40897
augment 8.04452 7.05939 6.77220 -0.16148 0.18438 -0.00846
Kinetic 760.99830 730.96911 742.68484 -3.28420 4.09168 6.13065
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9079379 -2.9406670 -3.7389601 -0.2754448 0.2221991 0.3229643
in kB -4.6590322 -4.7114700 -5.9904771 -0.4413115 0.3560024 0.5174460
external PRESSURE = -5.1203264 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
-----------------------------------------------------------------------------------------------
-.294E+02 0.156E+03 0.624E+02 0.296E+02 -.168E+03 -.707E+02 -.161E+00 0.123E+02 0.837E+01 -.881E-04 -.540E-03 -.814E-04
-.299E+02 -.447E+02 0.125E+03 0.172E+02 0.414E+02 -.137E+03 0.126E+02 0.348E+01 0.119E+02 -.141E-03 -.738E-04 -.320E-05
0.422E+02 0.697E+02 -.139E+03 -.353E+02 -.740E+02 0.151E+03 -.695E+01 0.427E+01 -.118E+02 -.348E-03 -.292E-03 0.112E-03
0.184E+02 -.184E+03 -.208E+02 0.353E+01 0.208E+03 0.388E+02 -.220E+02 -.241E+02 -.182E+02 -.389E-03 0.296E-03 -.172E-03
0.951E+02 0.145E+03 -.176E+00 -.975E+02 -.148E+03 -.421E-01 0.252E+01 0.266E+01 0.230E+00 -.401E-03 0.748E-04 0.453E-03
-.156E+03 0.676E+02 0.240E+02 0.160E+03 -.685E+02 -.242E+02 -.387E+01 0.871E+00 0.171E-01 0.467E-04 0.243E-03 -.232E-03
0.923E+02 -.407E+02 -.139E+03 -.940E+02 0.424E+02 0.141E+03 0.183E+01 -.147E+01 -.274E+01 -.160E-03 -.655E-03 0.923E-04
-.460E+02 -.142E+03 0.405E+02 0.463E+02 0.145E+03 -.402E+02 -.140E+00 -.330E+01 -.357E+00 -.164E-03 -.189E-03 -.332E-04
0.299E+01 0.446E+02 -.236E+02 -.263E+01 -.473E+02 0.253E+02 -.391E+00 0.274E+01 -.164E+01 -.957E-04 -.108E-03 0.301E-04
0.433E+02 0.171E+02 0.274E+02 -.459E+02 -.173E+02 -.294E+02 0.249E+01 0.114E+00 0.197E+01 -.106E-03 -.486E-04 0.814E-05
-.302E+02 0.280E+02 0.351E+02 0.315E+02 -.298E+02 -.375E+02 -.131E+01 0.165E+01 0.241E+01 0.864E-04 -.132E-03 -.391E-04
-.426E+02 0.314E+01 -.292E+02 0.446E+02 -.274E+01 0.316E+02 -.200E+01 -.382E+00 -.240E+01 0.104E-03 -.342E-04 0.281E-04
0.479E+02 -.263E+01 -.180E+02 -.512E+02 0.244E+01 0.183E+02 0.314E+01 0.193E+00 -.412E+00 -.697E-04 -.326E-04 0.127E-04
-.101E+02 -.145E+02 -.470E+02 0.117E+02 0.153E+02 0.499E+02 -.152E+01 -.852E+00 -.276E+01 -.227E-04 0.202E-04 0.798E-04
0.244E+02 -.302E+02 0.160E+02 -.273E+02 0.316E+02 -.163E+02 0.280E+01 -.133E+01 0.221E+00 -.946E-04 0.130E-03 0.114E-04
-.236E+02 -.207E+02 0.323E+02 0.251E+02 0.215E+02 -.345E+02 -.161E+01 -.789E+00 0.243E+01 0.305E-04 0.104E-03 -.538E-04
-.262E+02 -.258E+02 -.241E+02 0.276E+02 0.267E+02 0.266E+02 -.137E+01 -.924E+00 -.260E+01 -.816E-05 0.872E-04 0.251E-04
0.406E+02 -.205E+02 0.852E+02 -.429E+02 0.207E+02 -.925E+02 0.240E+01 -.160E+00 0.769E+01 -.150E-03 0.453E-04 -.348E-03
-----------------------------------------------------------------------------------------------
0.135E+02 0.502E+01 0.771E+01 -.568E-13 0.746E-13 0.426E-13 -.135E+02 -.502E+01 -.772E+01 -.197E-02 -.111E-02 -.110E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57816 2.62771 4.82671 -0.000740 -0.013082 0.023532
5.44771 4.91643 3.72323 0.010343 0.169713 -0.002419
3.05084 3.62456 6.82853 -0.000515 -0.006123 0.081306
2.94865 6.30133 6.28081 -0.134115 -0.083454 -0.277511
3.24281 2.40923 5.75330 0.189423 0.023080 0.012672
5.89516 3.45767 4.31832 -0.033204 -0.021211 -0.092768
2.50712 5.09301 7.32904 0.144073 0.186072 -0.236207
5.64461 6.55799 3.71238 0.200425 -0.110398 -0.088147
3.41794 1.14506 6.51025 -0.023916 -0.037925 0.021646
2.07528 2.36116 4.83991 -0.125768 -0.021908 -0.068084
6.50773 2.68674 3.20724 0.012200 -0.054176 0.016814
6.84223 3.64325 5.45300 0.003816 0.016368 0.041493
1.03673 5.00039 7.50865 -0.116316 0.003337 -0.064630
3.19132 5.46729 8.58202 0.058362 -0.034897 0.127858
4.29858 7.17988 3.61237 -0.090109 0.060628 -0.006002
6.45327 6.95276 2.50132 -0.117833 -0.060663 0.245447
6.32391 7.00757 4.97027 -0.023922 -0.004320 -0.126358
2.63883 6.29315 5.35323 0.047795 -0.011040 0.391357
-----------------------------------------------------------------------------------
total drift: -0.017921 0.001526 -0.001118
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4009684753 eV
energy without entropy= -90.4260082488 energy(sigma->0) = -90.40931507
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.004 4.219
2 1.233 2.975 0.005 4.213
3 1.233 2.982 0.004 4.220
4 1.245 2.940 0.010 4.194
5 0.671 0.960 0.313 1.944
6 0.670 0.960 0.312 1.941
7 0.675 0.960 0.300 1.935
8 0.686 0.970 0.200 1.856
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.149 0.001 0.000 0.149
17 0.150 0.001 0.000 0.150
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.330
User time (sec): 158.598
System time (sec): 0.732
Elapsed time (sec): 159.441
Maximum memory used (kb): 893940.
Average memory used (kb): N/A
Minor page faults: 168149
Major page faults: 0
Voluntary context switches: 2259