iterations/neb0_image05_iter150_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:28:59
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 0.474 0.230 0.483- 6 1.65 5 1.66
2 0.534 0.492 0.469- 6 1.66 8 1.66
3 0.306 0.363 0.654- 5 1.63 7 1.67
4 0.253 0.582 0.515- 18 0.99 7 1.65
5 0.331 0.227 0.567- 10 1.50 9 1.51 3 1.63 1 1.66
6 0.596 0.338 0.456- 11 1.49 12 1.51 1 1.65 2 1.66
7 0.262 0.523 0.669- 13 1.50 14 1.51 4 1.65 3 1.67
8 0.543 0.655 0.437- 17 1.47 15 1.52 16 1.54 2 1.66
9 0.335 0.112 0.663- 5 1.51
10 0.224 0.206 0.465- 5 1.50
11 0.650 0.309 0.320- 6 1.49
12 0.702 0.318 0.563- 6 1.51
13 0.128 0.530 0.735- 7 1.50
14 0.371 0.587 0.751- 7 1.51
15 0.445 0.754 0.499- 8 1.52
16 0.516 0.660 0.286- 8 1.54
17 0.671 0.705 0.488- 8 1.47
18 0.270 0.679 0.511- 4 0.99
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)
0.474409770 0.230071420 0.483198770
0.533864900 0.492074900 0.468872130
0.306255270 0.363400110 0.654057770
0.252727310 0.582203080 0.514588650
0.331104770 0.227467540 0.566920430
0.596316410 0.338397300 0.456195190
0.262330940 0.523429650 0.668828550
0.542554800 0.655215060 0.437235750
0.334507920 0.111551670 0.662936590
0.223819100 0.206260940 0.464908530
0.650032500 0.308984510 0.319961570
0.701952150 0.317670410 0.562540620
0.127851450 0.529799000 0.735121840
0.371263480 0.587349000 0.751177440
0.444582620 0.754107460 0.499336940
0.516027500 0.659956470 0.285793110
0.670568780 0.705095940 0.488356940
0.269916340 0.679483460 0.511027290
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)
0.47440977 0.23007142 0.48319877
0.53386490 0.49207490 0.46887213
0.30625527 0.36340011 0.65405777
0.25272731 0.58220308 0.51458865
0.33110477 0.22746754 0.56692043
0.59631641 0.33839730 0.45619519
0.26233094 0.52342965 0.66882855
0.54255480 0.65521506 0.43723575
0.33450792 0.11155167 0.66293659
0.22381910 0.20626094 0.46490853
0.65003250 0.30898451 0.31996157
0.70195215 0.31767041 0.56254062
0.12785145 0.52979900 0.73512184
0.37126348 0.58734900 0.75117744
0.44458262 0.75410746 0.49933694
0.51602750 0.65995647 0.28579311
0.67056878 0.70509594 0.48835694
0.26991634 0.67948346 0.51102729
position of ions in cartesian coordinates (Angst):
4.74409770 2.30071420 4.83198770
5.33864900 4.92074900 4.68872130
3.06255270 3.63400110 6.54057770
2.52727310 5.82203080 5.14588650
3.31104770 2.27467540 5.66920430
5.96316410 3.38397300 4.56195190
2.62330940 5.23429650 6.68828550
5.42554800 6.55215060 4.37235750
3.34507920 1.11551670 6.62936590
2.23819100 2.06260940 4.64908530
6.50032500 3.08984510 3.19961570
7.01952150 3.17670410 5.62540620
1.27851450 5.29799000 7.35121840
3.71263480 5.87349000 7.51177440
4.44582620 7.54107460 4.99336940
5.16027500 6.59956470 2.85793110
6.70568780 7.05095940 4.88356940
2.69916340 6.79483460 5.11027290
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4063 (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 : 640
total energy-change (2. order) : 0.3624493E+03 (-0.1432273E+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 = 1024.32745711
-Hartree energ DENC = -2823.91130624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84610828
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00778012
eigenvalues EBANDS = -270.52998266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.44931436 eV
energy without entropy = 362.45709448 energy(sigma->0) = 362.45190773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3618664E+03 (-0.3493294E+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 = 1024.32745711
-Hartree energ DENC = -2823.91130624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84610828
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01108732
eigenvalues EBANDS = -632.41529043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.58287402 eV
energy without entropy = 0.57178670 energy(sigma->0) = 0.57917825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9570149E+02 (-0.9535774E+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 = 1024.32745711
-Hartree energ DENC = -2823.91130624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84610828
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01786631
eigenvalues EBANDS = -728.12355842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.11861497 eV
energy without entropy = -95.13648128 energy(sigma->0) = -95.12457041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4330117E+01 (-0.4320556E+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 = 1024.32745711
-Hartree energ DENC = -2823.91130624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84610828
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02814940
eigenvalues EBANDS = -732.46395893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.44873240 eV
energy without entropy = -99.47688179 energy(sigma->0) = -99.45811553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8651277E-01 (-0.8647697E-01)
number of electron 49.9999907 magnetization
augmentation part 2.6546041 magnetization
Broyden mixing:
rms(total) = 0.21727E+01 rms(broyden)= 0.21715E+01
rms(prec ) = 0.26824E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2823.91130624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84610828
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02756819
eigenvalues EBANDS = -732.54989049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.53524516 eV
energy without entropy = -99.56281335 energy(sigma->0) = -99.54443456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8358366E+01 (-0.3029799E+01)
number of electron 49.9999925 magnetization
augmentation part 2.0923299 magnetization
Broyden mixing:
rms(total) = 0.11379E+01 rms(broyden)= 0.11375E+01
rms(prec ) = 0.12705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
1.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2925.01027997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.43396445
PAW double counting = 3040.58286386 -2978.92937494
entropy T*S EENTRO = 0.02697409
eigenvalues EBANDS = -628.24363481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17687901 eV
energy without entropy = -91.20385311 energy(sigma->0) = -91.18587038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7601042E+00 (-0.1782947E+00)
number of electron 49.9999927 magnetization
augmentation part 2.0070426 magnetization
Broyden mixing:
rms(total) = 0.47642E+00 rms(broyden)= 0.47636E+00
rms(prec ) = 0.58404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
1.1488 1.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2950.09507618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.40179715
PAW double counting = 4555.86240996 -4494.28618000
entropy T*S EENTRO = 0.02475377
eigenvalues EBANDS = -604.28708782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41677482 eV
energy without entropy = -90.44152859 energy(sigma->0) = -90.42502608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3713217E+00 (-0.5310856E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0306382 magnetization
Broyden mixing:
rms(total) = 0.16806E+00 rms(broyden)= 0.16805E+00
rms(prec ) = 0.23262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
2.1966 1.0961 1.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2964.98971790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.57958063
PAW double counting = 5204.87311012 -5143.28791437
entropy T*S EENTRO = 0.02123884
eigenvalues EBANDS = -590.20435877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04545314 eV
energy without entropy = -90.06669198 energy(sigma->0) = -90.05253275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9330737E-01 (-0.1291401E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0325965 magnetization
Broyden mixing:
rms(total) = 0.42547E-01 rms(broyden)= 0.42526E-01
rms(prec ) = 0.88483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
2.4300 1.0927 1.0927 1.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2981.56397195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.60288140
PAW double counting = 5490.37679297 -5428.84610201
entropy T*S EENTRO = 0.01980144
eigenvalues EBANDS = -574.50415592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95214577 eV
energy without entropy = -89.97194721 energy(sigma->0) = -89.95874625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8734494E-02 (-0.5314352E-02)
number of electron 49.9999926 magnetization
augmentation part 2.0217887 magnetization
Broyden mixing:
rms(total) = 0.33381E-01 rms(broyden)= 0.33367E-01
rms(prec ) = 0.56761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5637
2.3129 2.3129 0.9366 1.1282 1.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2991.07499550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98490484
PAW double counting = 5520.80143664 -5459.28432140
entropy T*S EENTRO = 0.01896611
eigenvalues EBANDS = -565.35201028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94341128 eV
energy without entropy = -89.96237739 energy(sigma->0) = -89.94973332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4087938E-02 (-0.1014741E-02)
number of electron 49.9999926 magnetization
augmentation part 2.0264966 magnetization
Broyden mixing:
rms(total) = 0.12319E-01 rms(broyden)= 0.12315E-01
rms(prec ) = 0.31954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
2.6536 2.0908 0.9830 1.2635 1.1867 1.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2991.74052032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88875001
PAW double counting = 5450.33845340 -5388.78015730
entropy T*S EENTRO = 0.01861371
eigenvalues EBANDS = -564.63524703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94749922 eV
energy without entropy = -89.96611293 energy(sigma->0) = -89.95370379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2418543E-02 (-0.6081586E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0291907 magnetization
Broyden mixing:
rms(total) = 0.14496E-01 rms(broyden)= 0.14490E-01
rms(prec ) = 0.24979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5356
2.6914 2.6914 1.1508 1.1508 0.9866 1.0391 1.0391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2994.52367116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97398827
PAW double counting = 5455.49565501 -5393.92774855
entropy T*S EENTRO = 0.01812343
eigenvalues EBANDS = -561.94887306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94991776 eV
energy without entropy = -89.96804118 energy(sigma->0) = -89.95595890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.2428825E-02 (-0.2085727E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0264452 magnetization
Broyden mixing:
rms(total) = 0.79836E-02 rms(broyden)= 0.79808E-02
rms(prec ) = 0.15354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7008
3.6895 2.4061 2.2955 0.9562 1.0744 1.0744 1.0549 1.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2995.71817776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98121715
PAW double counting = 5446.51926599 -5384.95059070
entropy T*S EENTRO = 0.01767417
eigenvalues EBANDS = -560.76434375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95234658 eV
energy without entropy = -89.97002076 energy(sigma->0) = -89.95823798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3504813E-02 (-0.1561606E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0248207 magnetization
Broyden mixing:
rms(total) = 0.73341E-02 rms(broyden)= 0.73315E-02
rms(prec ) = 0.10570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7002
4.3447 2.4280 2.4280 1.1368 1.1368 1.1032 0.8860 0.9192 0.9192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2997.38171685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02536037
PAW double counting = 5460.15738742 -5398.58827851
entropy T*S EENTRO = 0.01707872
eigenvalues EBANDS = -559.14829085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95585140 eV
energy without entropy = -89.97293012 energy(sigma->0) = -89.96154430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2135867E-02 (-0.3145754E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0246876 magnetization
Broyden mixing:
rms(total) = 0.49092E-02 rms(broyden)= 0.49086E-02
rms(prec ) = 0.71937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7771
5.1466 2.5383 2.5383 1.0869 1.0869 1.3399 1.0864 1.0864 0.9306 0.9306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2997.70531599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02790905
PAW double counting = 5458.63847809 -5397.07035504
entropy T*S EENTRO = 0.01690941
eigenvalues EBANDS = -558.82822110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95798726 eV
energy without entropy = -89.97489667 energy(sigma->0) = -89.96362373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1702415E-02 (-0.8300500E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0265210 magnetization
Broyden mixing:
rms(total) = 0.37188E-02 rms(broyden)= 0.37145E-02
rms(prec ) = 0.51188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8646
6.1378 2.8672 2.5628 1.7990 1.0393 1.0393 1.1185 1.1185 0.9818 0.9818
0.8649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2997.65060151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01366267
PAW double counting = 5453.53809918 -5391.96688261
entropy T*S EENTRO = 0.01685451
eigenvalues EBANDS = -558.87343022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95968968 eV
energy without entropy = -89.97654419 energy(sigma->0) = -89.96530785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.7330393E-03 (-0.1083553E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0264538 magnetization
Broyden mixing:
rms(total) = 0.25741E-02 rms(broyden)= 0.25738E-02
rms(prec ) = 0.32657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8130
6.3271 2.8574 2.4321 1.9488 1.0617 1.0617 1.1252 1.1252 1.0216 1.0216
0.9497 0.8240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2997.67502174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01139583
PAW double counting = 5453.85875669 -5392.28820595
entropy T*S EENTRO = 0.01675135
eigenvalues EBANDS = -558.84670720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96042272 eV
energy without entropy = -89.97717407 energy(sigma->0) = -89.96600650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3209705E-03 (-0.7348056E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0263716 magnetization
Broyden mixing:
rms(total) = 0.11755E-02 rms(broyden)= 0.11748E-02
rms(prec ) = 0.16381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9500
7.1419 3.6635 2.6019 2.1922 1.5678 1.0893 1.0893 1.1024 1.1024 1.0047
1.0047 0.9095 0.8805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2997.63074687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00872593
PAW double counting = 5454.72668060 -5393.15592837
entropy T*S EENTRO = 0.01666187
eigenvalues EBANDS = -558.88874516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96074369 eV
energy without entropy = -89.97740556 energy(sigma->0) = -89.96629764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.2946029E-03 (-0.4306417E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0260330 magnetization
Broyden mixing:
rms(total) = 0.41626E-03 rms(broyden)= 0.41520E-03
rms(prec ) = 0.64537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9428
7.5084 4.0450 2.5910 2.2752 1.6020 1.0692 1.0692 1.0775 1.0775 1.0998
1.0998 0.9838 0.8501 0.8501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2997.65614197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01027684
PAW double counting = 5457.37309486 -5395.80310687
entropy T*S EENTRO = 0.01659385
eigenvalues EBANDS = -558.86436331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96103829 eV
energy without entropy = -89.97763214 energy(sigma->0) = -89.96656957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5128300E-04 (-0.5677004E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0259935 magnetization
Broyden mixing:
rms(total) = 0.44883E-03 rms(broyden)= 0.44873E-03
rms(prec ) = 0.61751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9822
7.7963 4.2746 2.5543 2.2495 2.2495 1.1137 1.1137 1.3806 1.0996 1.0996
1.0692 1.0692 0.9031 0.8801 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2997.64697927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00986073
PAW double counting = 5457.11476472 -5395.54471875
entropy T*S EENTRO = 0.01658877
eigenvalues EBANDS = -558.87321407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96108957 eV
energy without entropy = -89.97767834 energy(sigma->0) = -89.96661916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.6175020E-04 (-0.1141330E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0259591 magnetization
Broyden mixing:
rms(total) = 0.41677E-03 rms(broyden)= 0.41664E-03
rms(prec ) = 0.54667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9866
7.9303 4.4763 2.9178 2.7472 2.0874 1.5557 1.0741 1.0741 1.0840 1.0840
1.1263 1.1263 0.9179 0.8591 0.8629 0.8629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2997.64316833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01021903
PAW double counting = 5456.59000084 -5395.02003708
entropy T*S EENTRO = 0.01658599
eigenvalues EBANDS = -558.87736008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96115132 eV
energy without entropy = -89.97773732 energy(sigma->0) = -89.96667999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6597720E-05 (-0.3612225E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0259591 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.32745711
-Hartree energ DENC = -2997.63339718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00970727
PAW double counting = 5456.39830328 -5394.82819506
entropy T*S EENTRO = 0.01656687
eigenvalues EBANDS = -558.88675142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.96115792 eV
energy without entropy = -89.97772480 energy(sigma->0) = -89.96668021
--------------------------------------------------------------------------------------------------------
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 -79.5130 2 -79.5992 3 -79.5267 4 -79.6834 5 -93.0205
6 -93.1743 7 -93.1098 8 -93.0053 9 -39.4591 10 -39.4615
11 -39.7048 12 -39.5107 13 -39.6033 14 -39.6709 15 -39.9552
16 -39.5229 17 -39.9429 18 -43.8180
E-fermi : -5.5959 XC(G=0): -2.6286 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2167 2.00000
2 -23.8661 2.00000
3 -23.4849 2.00000
4 -23.1641 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 313.08695 1214.68506 -503.44667 -63.60098 -86.03224 -505.69036
Hartree 1059.03390 1579.31413 359.28348 -52.79116 -70.87149 -361.86249
E(xc) -203.74646 -202.59680 -203.97447 0.03085 -0.04488 -0.33260
Local -1966.12513 -3329.95588 -451.09789 117.99306 155.29573 856.56658
n-local 15.76644 15.54697 16.43757 -0.17093 0.89696 1.14806
augment 8.14577 5.47257 8.00201 -0.05285 -0.07302 0.30360
Kinetic 763.04911 702.56778 762.39017 0.24569 -0.68399 9.12947
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2563578 -7.4331112 -4.8727452 1.6536927 -1.5129260 -0.7377475
in kB -5.2172626 -11.9091622 -7.8070018 2.6495090 -2.4239757 -1.1820024
external PRESSURE = -8.3111422 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
-----------------------------------------------------------------------------------------------
-.561E+02 0.197E+03 0.803E+02 0.594E+02 -.217E+03 -.910E+02 -.333E+01 0.202E+02 0.109E+02 -.342E-03 0.581E-03 0.532E-03
-.877E+02 -.619E+02 0.345E+02 0.744E+02 0.590E+02 -.272E+02 0.137E+02 0.282E+01 -.709E+01 -.947E-04 0.975E-03 0.136E-03
0.729E+02 0.673E+02 -.173E+03 -.695E+02 -.700E+02 0.188E+03 -.377E+01 0.316E+01 -.147E+02 -.202E-03 0.596E-03 0.112E-02
0.150E+03 -.895E+02 0.118E+03 -.158E+03 0.639E+02 -.146E+03 0.800E+01 0.266E+02 0.282E+02 -.992E-03 -.425E-03 -.805E-03
0.979E+02 0.153E+03 -.111E+02 -.101E+03 -.156E+03 0.108E+02 0.271E+01 0.226E+01 0.219E+00 -.114E-02 0.107E-02 0.137E-02
-.172E+03 0.530E+02 0.538E+02 0.175E+03 -.549E+02 -.542E+02 -.342E+01 0.212E+01 0.865E+00 0.834E-03 0.921E-03 -.176E-04
0.743E+02 -.834E+02 -.158E+03 -.750E+02 0.855E+02 0.159E+03 0.884E+00 -.323E+01 -.126E+01 -.127E-03 -.190E-03 -.435E-03
-.568E+02 -.147E+03 0.519E+02 0.594E+02 0.151E+03 -.540E+02 -.315E+01 -.385E+01 0.107E+01 -.113E-03 0.440E-03 0.482E-04
0.728E+01 0.412E+02 -.305E+02 -.716E+01 -.433E+02 0.323E+02 -.609E-01 0.236E+01 -.196E+01 -.948E-04 -.920E-04 0.163E-03
0.406E+02 0.223E+02 0.297E+02 -.428E+02 -.227E+02 -.317E+02 0.222E+01 0.451E+00 0.215E+01 -.113E-03 0.760E-04 0.322E-04
-.291E+02 0.141E+02 0.444E+02 0.301E+02 -.146E+02 -.472E+02 -.112E+01 0.667E+00 0.287E+01 0.104E-03 0.113E-03 -.131E-03
-.439E+02 0.122E+02 -.257E+02 0.458E+02 -.125E+02 0.276E+02 -.210E+01 0.440E+00 -.214E+01 0.153E-03 0.147E-03 0.117E-03
0.426E+02 -.920E+01 -.315E+02 -.451E+02 0.933E+01 0.328E+02 0.280E+01 -.114E+00 -.135E+01 -.625E-04 0.714E-04 0.974E-04
-.195E+02 -.267E+02 -.436E+02 0.214E+02 0.280E+02 0.451E+02 -.223E+01 -.122E+01 -.169E+01 -.507E-05 0.766E-04 0.151E-03
0.444E+01 -.407E+02 -.609E+01 -.601E+01 0.421E+02 0.722E+01 0.167E+01 -.200E+01 -.111E+01 -.448E-04 -.170E-04 0.447E-04
-.174E+01 -.169E+02 0.459E+02 0.155E+01 0.172E+02 -.480E+02 0.553E+00 -.235E-02 0.281E+01 -.632E-04 0.366E-04 -.103E-03
-.383E+02 -.259E+02 -.812E+01 0.416E+02 0.272E+02 0.919E+01 -.281E+01 -.112E+01 -.120E+01 0.491E-07 -.176E-04 0.666E-04
0.589E+01 -.100E+03 0.117E+02 -.472E+01 0.107E+03 -.124E+02 -.133E+01 -.761E+01 0.520E+00 -.186E-03 -.702E-03 0.572E-05
-----------------------------------------------------------------------------------------------
-.917E+01 -.419E+02 -.171E+02 0.266E-14 -.142E-12 0.551E-13 0.917E+01 0.419E+02 0.171E+02 -.249E-02 0.366E-02 0.239E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74410 2.30071 4.83199 -0.073387 0.301992 0.211276
5.33865 4.92075 4.68872 0.321546 -0.001139 0.194553
3.06255 3.63400 6.54058 -0.303628 0.491886 0.143940
2.52727 5.82203 5.14589 -0.106615 0.974214 0.132126
3.31105 2.27468 5.66920 0.068803 -0.353629 -0.131693
5.96316 3.38397 4.56195 -0.233632 0.193861 0.418517
2.62331 5.23430 6.68829 0.261957 -1.140628 0.175558
5.42555 6.55215 4.37236 -0.521753 -0.482971 -1.038132
3.34508 1.11552 6.62937 0.055569 0.233364 -0.156060
2.23819 2.06261 4.64909 0.012575 0.091922 0.104139
6.50033 3.08985 3.19962 -0.043995 0.173674 0.069441
7.01952 3.17670 5.62541 -0.226461 0.147037 -0.290266
1.27851 5.29799 7.35122 0.231052 0.012002 -0.012790
3.71263 5.87349 7.51177 -0.290312 0.080408 -0.193400
4.44583 7.54107 4.99337 0.101920 -0.551618 0.023956
5.16027 6.59956 2.85793 0.362605 0.325724 0.673708
6.70569 7.05096 4.88357 0.531042 0.128987 -0.119655
2.69916 6.79483 5.11027 -0.147287 -0.625084 -0.205219
-----------------------------------------------------------------------------------
total drift: -0.006546 0.002133 -0.000529
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9611579222 eV
energy without entropy= -89.9777247963 energy(sigma->0) = -89.96668021
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.957 0.005 4.202
2 1.232 2.963 0.004 4.199
3 1.232 2.974 0.004 4.211
4 1.251 2.931 0.011 4.193
5 0.669 0.946 0.302 1.917
6 0.668 0.933 0.290 1.892
7 0.674 0.944 0.287 1.904
8 0.682 0.949 0.196 1.827
9 0.150 0.001 0.000 0.151
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.149 0.001 0.000 0.150
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.150
15 0.149 0.001 0.000 0.149
16 0.145 0.001 0.000 0.146
17 0.153 0.001 0.000 0.154
18 0.149 0.005 0.000 0.154
--------------------------------------------------
tot 9.14 15.61 1.10 25.85
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): 160.823
User time (sec): 159.943
System time (sec): 0.880
Elapsed time (sec): 160.987
Maximum memory used (kb): 893008.
Average memory used (kb): N/A
Minor page faults: 170233
Major page faults: 0
Voluntary context switches: 3962