./iterations/neb0_image02_iter221_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 06:48:40
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 0.461 0.259 0.491- 6 1.64 5 1.64
2 0.530 0.489 0.368- 6 1.64 8 1.65
3 0.315 0.358 0.697- 5 1.64 7 1.65
4 0.264 0.611 0.603- 18 0.97 7 1.65
5 0.327 0.240 0.584- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.584 0.347 0.429- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.247 0.505 0.729- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.557 0.652 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.342 0.110 0.656- 5 1.49
10 0.208 0.241 0.495- 5 1.49
11 0.644 0.268 0.318- 6 1.49
12 0.683 0.377 0.536- 6 1.49
13 0.101 0.489 0.745- 7 1.48
14 0.314 0.554 0.853- 7 1.49
15 0.432 0.717 0.314- 8 1.49
16 0.667 0.681 0.263- 8 1.49
17 0.594 0.705 0.494- 8 1.50
18 0.340 0.670 0.596- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.460648940 0.259300740 0.490914250
0.529677830 0.489268830 0.367846630
0.315201290 0.358000530 0.696944860
0.263834560 0.610717970 0.603381790
0.327383490 0.239524630 0.584352550
0.584197320 0.347158530 0.428897430
0.247254760 0.504993100 0.729307960
0.557122010 0.651583720 0.358909470
0.341620700 0.109803000 0.655827520
0.207880510 0.241184890 0.495177180
0.643683470 0.267794290 0.318276770
0.683480160 0.376594460 0.536373390
0.100562990 0.489194680 0.744922400
0.314023600 0.554204930 0.852961570
0.431676640 0.717419860 0.313961470
0.667322510 0.680972170 0.262784430
0.594221670 0.705210600 0.493780140
0.340293740 0.669591100 0.596438220
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)
0.46064894 0.25930074 0.49091425
0.52967783 0.48926883 0.36784663
0.31520129 0.35800053 0.69694486
0.26383456 0.61071797 0.60338179
0.32738349 0.23952463 0.58435255
0.58419732 0.34715853 0.42889743
0.24725476 0.50499310 0.72930796
0.55712201 0.65158372 0.35890947
0.34162070 0.10980300 0.65582752
0.20788051 0.24118489 0.49517718
0.64368347 0.26779429 0.31827677
0.68348016 0.37659446 0.53637339
0.10056299 0.48919468 0.74492240
0.31402360 0.55420493 0.85296157
0.43167664 0.71741986 0.31396147
0.66732251 0.68097217 0.26278443
0.59422167 0.70521060 0.49378014
0.34029374 0.66959110 0.59643822
position of ions in cartesian coordinates (Angst):
4.60648940 2.59300740 4.90914250
5.29677830 4.89268830 3.67846630
3.15201290 3.58000530 6.96944860
2.63834560 6.10717970 6.03381790
3.27383490 2.39524630 5.84352550
5.84197320 3.47158530 4.28897430
2.47254760 5.04993100 7.29307960
5.57122010 6.51583720 3.58909470
3.41620700 1.09803000 6.55827520
2.07880510 2.41184890 4.95177180
6.43683470 2.67794290 3.18276770
6.83480160 3.76594460 5.36373390
1.00562990 4.89194680 7.44922400
3.14023600 5.54204930 8.52961570
4.31676640 7.17419860 3.13961470
6.67322510 6.80972170 2.62784430
5.94221670 7.05210600 4.93780140
3.40293740 6.69591100 5.96438220
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3665586E+03 (-0.1429658E+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 = 848.71244122
-Hartree energ DENC = -2643.20116143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82242773
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00247551
eigenvalues EBANDS = -271.50239260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.55860841 eV
energy without entropy = 366.55613291 energy(sigma->0) = 366.55778325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3652110E+03 (-0.3542290E+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 = 848.71244122
-Hartree energ DENC = -2643.20116143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82242773
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00304461
eigenvalues EBANDS = -636.71401115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.34755897 eV
energy without entropy = 1.34451436 energy(sigma->0) = 1.34654410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9697777E+02 (-0.9664218E+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 = 848.71244122
-Hartree energ DENC = -2643.20116143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82242773
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02125655
eigenvalues EBANDS = -733.70998822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63020616 eV
energy without entropy = -95.65146270 energy(sigma->0) = -95.63729167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4610857E+01 (-0.4599874E+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 = 848.71244122
-Hartree energ DENC = -2643.20116143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82242773
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02688727
eigenvalues EBANDS = -738.32647575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24106297 eV
energy without entropy = -100.26795024 energy(sigma->0) = -100.25002540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9182889E-01 (-0.9178828E-01)
number of electron 50.0000121 magnetization
augmentation part 2.6725985 magnetization
Broyden mixing:
rms(total) = 0.22221E+01 rms(broyden)= 0.22211E+01
rms(prec ) = 0.27338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2643.20116143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82242773
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02656722
eigenvalues EBANDS = -738.41798459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33289186 eV
energy without entropy = -100.35945908 energy(sigma->0) = -100.34174760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8657410E+01 (-0.3098596E+01)
number of electron 50.0000101 magnetization
augmentation part 2.1098408 magnetization
Broyden mixing:
rms(total) = 0.11710E+01 rms(broyden)= 0.11706E+01
rms(prec ) = 0.13041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2746.42317397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60058570
PAW double counting = 3104.49765039 -3042.91411881
entropy T*S EENTRO = 0.02281244
eigenvalues EBANDS = -631.80682970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67548153 eV
energy without entropy = -91.69829397 energy(sigma->0) = -91.68308568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8185300E+00 (-0.1832390E+00)
number of electron 50.0000099 magnetization
augmentation part 2.0218061 magnetization
Broyden mixing:
rms(total) = 0.48419E+00 rms(broyden)= 0.48412E+00
rms(prec ) = 0.59053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
1.1448 1.3712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2772.70599415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69714844
PAW double counting = 4733.36108222 -4671.88873531
entropy T*S EENTRO = 0.02138654
eigenvalues EBANDS = -606.68943173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85695157 eV
energy without entropy = -90.87833811 energy(sigma->0) = -90.86408042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3809128E+00 (-0.5536214E-01)
number of electron 50.0000101 magnetization
augmentation part 2.0454191 magnetization
Broyden mixing:
rms(total) = 0.16958E+00 rms(broyden)= 0.16956E+00
rms(prec ) = 0.23037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2027 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2787.49022854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92477479
PAW double counting = 5438.90360075 -5377.43158500
entropy T*S EENTRO = 0.02069071
eigenvalues EBANDS = -592.75088385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47603873 eV
energy without entropy = -90.49672944 energy(sigma->0) = -90.48293563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8609302E-01 (-0.1368153E-01)
number of electron 50.0000101 magnetization
augmentation part 2.0487894 magnetization
Broyden mixing:
rms(total) = 0.42798E-01 rms(broyden)= 0.42775E-01
rms(prec ) = 0.84908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
2.3946 1.1055 1.1055 1.5301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2803.54052847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96514268
PAW double counting = 5751.62707843 -5690.21114950
entropy T*S EENTRO = 0.02027012
eigenvalues EBANDS = -577.59835138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38994571 eV
energy without entropy = -90.41021583 energy(sigma->0) = -90.39670241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5044892E-02 (-0.4880533E-02)
number of electron 50.0000101 magnetization
augmentation part 2.0378981 magnetization
Broyden mixing:
rms(total) = 0.32752E-01 rms(broyden)= 0.32738E-01
rms(prec ) = 0.54584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
2.2740 2.2740 0.9274 1.1292 1.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2812.37672670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34120070
PAW double counting = 5789.66824368 -5728.26726480
entropy T*S EENTRO = 0.01989374
eigenvalues EBANDS = -569.11783986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38490082 eV
energy without entropy = -90.40479456 energy(sigma->0) = -90.39153206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3756775E-02 (-0.8052500E-03)
number of electron 50.0000101 magnetization
augmentation part 2.0412650 magnetization
Broyden mixing:
rms(total) = 0.11987E-01 rms(broyden)= 0.11985E-01
rms(prec ) = 0.30911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
2.6696 2.0103 1.0276 1.1697 1.2133 1.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2812.93967847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26513409
PAW double counting = 5731.50417089 -5670.06710590
entropy T*S EENTRO = 0.01977622
eigenvalues EBANDS = -568.51854684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38865759 eV
energy without entropy = -90.40843381 energy(sigma->0) = -90.39524966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2974516E-02 (-0.6486469E-03)
number of electron 50.0000101 magnetization
augmentation part 2.0447370 magnetization
Broyden mixing:
rms(total) = 0.13331E-01 rms(broyden)= 0.13323E-01
rms(prec ) = 0.23580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5122
2.6257 2.6257 0.9642 1.1368 1.1368 1.0482 1.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2815.44145858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34448737
PAW double counting = 5734.58453196 -5673.13714985
entropy T*S EENTRO = 0.01948523
eigenvalues EBANDS = -566.10912065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39163211 eV
energy without entropy = -90.41111733 energy(sigma->0) = -90.39812718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2536701E-02 (-0.1856620E-03)
number of electron 50.0000101 magnetization
augmentation part 2.0427712 magnetization
Broyden mixing:
rms(total) = 0.80723E-02 rms(broyden)= 0.80702E-02
rms(prec ) = 0.15100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6451
3.3353 2.5234 2.0662 0.9319 1.0849 1.0849 1.0670 1.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2816.39932138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33944317
PAW double counting = 5718.59161245 -5657.14210275
entropy T*S EENTRO = 0.01946355
eigenvalues EBANDS = -565.15085627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39416881 eV
energy without entropy = -90.41363236 energy(sigma->0) = -90.40065666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3236006E-02 (-0.1364796E-03)
number of electron 50.0000101 magnetization
augmentation part 2.0414673 magnetization
Broyden mixing:
rms(total) = 0.69295E-02 rms(broyden)= 0.69271E-02
rms(prec ) = 0.10165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7034
4.3130 2.4344 2.4344 1.1560 1.1560 1.0703 0.8936 0.9366 0.9366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2817.91808318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38026222
PAW double counting = 5729.28711339 -5667.83751608
entropy T*S EENTRO = 0.01933235
eigenvalues EBANDS = -563.67610593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39740481 eV
energy without entropy = -90.41673716 energy(sigma->0) = -90.40384893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1744456E-02 (-0.3067754E-04)
number of electron 50.0000101 magnetization
augmentation part 2.0407081 magnetization
Broyden mixing:
rms(total) = 0.51925E-02 rms(broyden)= 0.51917E-02
rms(prec ) = 0.74617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7816
5.1458 2.6625 2.4039 1.4371 1.0657 1.0657 1.0777 1.0777 0.9400 0.9400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2818.38010137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39126937
PAW double counting = 5731.16810964 -5669.72047341
entropy T*S EENTRO = 0.01926583
eigenvalues EBANDS = -563.22481175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39914927 eV
energy without entropy = -90.41841510 energy(sigma->0) = -90.40557121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1522876E-02 (-0.1088266E-03)
number of electron 50.0000101 magnetization
augmentation part 2.0430519 magnetization
Broyden mixing:
rms(total) = 0.42421E-02 rms(broyden)= 0.42366E-02
rms(prec ) = 0.57354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8333
5.8825 2.7981 2.5746 1.7626 1.0239 1.0239 1.1294 1.1294 0.9881 0.9881
0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2818.24671216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37214120
PAW double counting = 5724.32216973 -5662.86986175
entropy T*S EENTRO = 0.01926674
eigenvalues EBANDS = -563.34526831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40067215 eV
energy without entropy = -90.41993888 energy(sigma->0) = -90.40709439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6111004E-03 (-0.1510322E-04)
number of electron 50.0000101 magnetization
augmentation part 2.0427347 magnetization
Broyden mixing:
rms(total) = 0.28031E-02 rms(broyden)= 0.28029E-02
rms(prec ) = 0.35155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8134
6.1458 2.8984 2.3495 2.0930 1.0387 1.0387 1.1629 1.1629 0.9924 0.9924
0.9430 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2818.32598708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37353997
PAW double counting = 5726.65877603 -5665.20794571
entropy T*S EENTRO = 0.01929071
eigenvalues EBANDS = -563.26654957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40128325 eV
energy without entropy = -90.42057395 energy(sigma->0) = -90.40771348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3034628E-03 (-0.7897824E-05)
number of electron 50.0000101 magnetization
augmentation part 2.0426191 magnetization
Broyden mixing:
rms(total) = 0.12741E-02 rms(broyden)= 0.12734E-02
rms(prec ) = 0.17226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9399
7.0411 3.5407 2.5689 2.2467 1.5374 1.0653 1.0653 1.1539 1.1539 1.0267
1.0267 0.8962 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2818.26754653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36944841
PAW double counting = 5727.23448046 -5665.78309630
entropy T*S EENTRO = 0.01926784
eigenvalues EBANDS = -563.32173301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40158671 eV
energy without entropy = -90.42085455 energy(sigma->0) = -90.40800932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1877080E-03 (-0.5606999E-05)
number of electron 50.0000101 magnetization
augmentation part 2.0420764 magnetization
Broyden mixing:
rms(total) = 0.71126E-03 rms(broyden)= 0.70978E-03
rms(prec ) = 0.92687E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9132
7.2583 3.9503 2.6070 2.2147 1.5632 1.0639 1.0639 1.0999 1.0999 1.1118
1.1118 0.9649 0.8916 0.7836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2818.32681471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37311689
PAW double counting = 5730.18437334 -5668.73397861
entropy T*S EENTRO = 0.01926170
eigenvalues EBANDS = -563.26532543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40177442 eV
energy without entropy = -90.42103612 energy(sigma->0) = -90.40819498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3241030E-04 (-0.5527811E-06)
number of electron 50.0000101 magnetization
augmentation part 2.0420893 magnetization
Broyden mixing:
rms(total) = 0.63635E-03 rms(broyden)= 0.63628E-03
rms(prec ) = 0.80320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9366
7.4770 4.0196 2.4487 2.4487 1.8453 1.0881 1.0881 1.4424 1.1892 1.1892
1.1241 1.1241 0.9033 0.8306 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2818.31532852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37247577
PAW double counting = 5729.57339875 -5668.12289549
entropy T*S EENTRO = 0.01927442
eigenvalues EBANDS = -563.27632417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40180683 eV
energy without entropy = -90.42108125 energy(sigma->0) = -90.40823164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5352611E-04 (-0.1146095E-05)
number of electron 50.0000101 magnetization
augmentation part 2.0421545 magnetization
Broyden mixing:
rms(total) = 0.37296E-03 rms(broyden)= 0.37276E-03
rms(prec ) = 0.47656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9574
7.6967 4.3924 2.7775 2.7775 2.0946 1.5751 1.0742 1.0742 1.0405 1.0405
1.1095 1.1095 0.9077 0.9077 0.9047 0.8368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2818.29814377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37194898
PAW double counting = 5728.24533968 -5666.79470566
entropy T*S EENTRO = 0.01928571
eigenvalues EBANDS = -563.29317771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40186035 eV
energy without entropy = -90.42114606 energy(sigma->0) = -90.40828892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7650474E-05 (-0.4865018E-06)
number of electron 50.0000101 magnetization
augmentation part 2.0421545 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.71244122
-Hartree energ DENC = -2818.29360999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37174224
PAW double counting = 5728.19861926 -5666.74786612
entropy T*S EENTRO = 0.01927317
eigenvalues EBANDS = -563.29761897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40186800 eV
energy without entropy = -90.42114117 energy(sigma->0) = -90.40829239
--------------------------------------------------------------------------------------------------------
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 -79.6844 2 -79.6993 3 -79.6158 4 -79.6587 5 -93.0809
6 -93.1091 7 -92.9790 8 -92.8478 9 -39.6431 10 -39.5992
11 -39.6271 12 -39.6310 13 -39.5792 14 -39.6411 15 -39.8089
16 -39.8083 17 -39.8516 18 -44.0332
E-fermi : -5.7906 XC(G=0): -2.6708 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2070 2.00000
2 -24.0103 2.00000
3 -23.6739 2.00000
4 -23.3343 2.00000
5 -14.0908 2.00000
6 -13.3746 2.00000
7 -12.6663 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.763 20.570 0.043 0.019 -0.005 -0.054 -0.024 0.007
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total augmentation occupancy for first ion, spin component: 1
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-0.006 -0.003 0.063 -0.095 0.397 0.018 -0.027 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -22.08253 881.18393 -10.39104 4.18816 -160.60794 -601.89877
Hartree 728.34166 1321.33208 768.63297 -32.37284 -93.62494 -429.59106
E(xc) -204.20172 -203.51578 -204.36360 0.19365 -0.17387 -0.31801
Local -1285.31834 -2756.67534 -1350.80655 41.19391 246.42508 1017.66453
n-local 16.73755 16.61944 16.18586 0.19589 -0.30187 -0.28608
augment 7.19496 6.48051 8.07892 -0.78724 0.38882 0.51914
Kinetic 748.80459 724.10552 762.05416 -12.71320 8.03092 13.86392
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9907744 -2.9365978 -3.0762317 -0.1016707 0.1362030 -0.0463213
in kB -4.7917509 -4.7049504 -4.9286687 -0.1628946 0.2182213 -0.0742150
external PRESSURE = -4.8084567 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
-----------------------------------------------------------------------------------------------
-.405E+02 0.161E+03 0.518E+02 0.422E+02 -.175E+03 -.580E+02 -.167E+01 0.137E+02 0.620E+01 0.138E-03 0.395E-04 0.622E-03
-.128E+02 -.414E+02 0.126E+03 -.344E+01 0.372E+02 -.137E+03 0.162E+02 0.425E+01 0.105E+02 0.133E-02 0.573E-03 0.549E-03
0.169E+02 0.684E+02 -.162E+03 -.623E+01 -.730E+02 0.178E+03 -.107E+02 0.480E+01 -.161E+02 0.221E-03 -.692E-03 0.401E-03
0.105E+03 -.144E+03 0.520E+02 -.135E+03 0.140E+03 -.738E+02 0.298E+02 0.366E+01 0.218E+02 -.811E-03 0.675E-03 -.316E-03
0.957E+02 0.145E+03 -.131E+01 -.984E+02 -.147E+03 0.105E+01 0.270E+01 0.224E+01 0.159E+00 -.950E-03 -.667E-04 0.125E-02
-.156E+03 0.625E+02 0.312E+02 0.160E+03 -.631E+02 -.312E+02 -.392E+01 0.548E+00 0.122E+00 0.132E-02 -.318E-03 0.190E-03
0.862E+02 -.484E+02 -.140E+03 -.879E+02 0.502E+02 0.143E+03 0.179E+01 -.177E+01 -.245E+01 0.733E-04 0.223E-03 -.611E-03
-.478E+02 -.142E+03 0.462E+02 0.482E+02 0.145E+03 -.464E+02 -.360E+00 -.324E+01 0.201E+00 0.124E-03 0.112E-02 0.367E-04
0.381E+01 0.452E+02 -.225E+02 -.351E+01 -.480E+02 0.240E+02 -.306E+00 0.277E+01 -.153E+01 -.785E-04 -.882E-04 0.108E-03
0.440E+02 0.166E+02 0.266E+02 -.465E+02 -.166E+02 -.284E+02 0.251E+01 -.365E-01 0.190E+01 -.959E-04 -.468E-04 0.108E-03
-.297E+02 0.283E+02 0.353E+02 0.310E+02 -.300E+02 -.377E+02 -.127E+01 0.171E+01 0.239E+01 0.890E-04 -.920E-04 -.296E-04
-.440E+02 -.172E+00 -.271E+02 0.461E+02 0.750E+00 0.294E+02 -.208E+01 -.606E+00 -.226E+01 0.797E-04 -.226E-04 0.672E-04
0.488E+02 -.541E+00 -.181E+02 -.520E+02 0.178E+00 0.184E+02 0.318E+01 0.319E+00 -.330E+00 -.714E-04 0.752E-05 -.518E-05
-.937E+01 -.191E+02 -.450E+02 0.108E+02 0.201E+02 0.476E+02 -.141E+01 -.102E+01 -.264E+01 0.132E-04 0.557E-04 0.420E-04
0.237E+02 -.292E+02 0.220E+02 -.264E+02 0.306E+02 -.230E+02 0.267E+01 -.139E+01 0.964E+00 0.352E-04 0.822E-04 0.297E-04
-.307E+02 -.190E+02 0.278E+02 0.330E+02 0.196E+02 -.298E+02 -.230E+01 -.619E+00 0.201E+01 -.144E-04 0.840E-04 -.160E-04
-.207E+02 -.284E+02 -.250E+02 0.214E+02 0.295E+02 0.277E+02 -.795E+00 -.110E+01 -.271E+01 -.352E-04 0.683E-04 0.235E-04
-.601E+02 -.740E+02 0.384E+01 0.667E+02 0.793E+02 -.459E+01 -.651E+01 -.522E+01 0.809E+00 -.595E-03 -.323E-03 0.674E-04
-----------------------------------------------------------------------------------------------
-.276E+02 -.190E+02 -.190E+02 0.142E-13 0.142E-13 0.284E-13 0.276E+02 0.190E+02 0.190E+02 0.773E-03 0.128E-02 0.251E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60649 2.59301 4.90914 0.068178 0.038213 -0.041169
5.29678 4.89269 3.67847 0.006335 0.078897 -0.036754
3.15201 3.58001 6.96945 -0.034874 0.142442 0.063940
2.63835 6.10718 6.03382 -0.112819 0.010236 0.000294
3.27383 2.39525 5.84353 0.011133 -0.055768 -0.096051
5.84197 3.47159 4.28897 0.016056 -0.107591 0.046146
2.47255 5.04993 7.29308 0.024367 -0.046322 -0.028945
5.57122 6.51584 3.58909 -0.017122 -0.044153 -0.007352
3.41621 1.09803 6.55828 -0.006169 0.024278 -0.008385
2.07881 2.41185 4.95177 0.001378 -0.016312 0.023636
6.43683 2.67794 3.18277 -0.000694 -0.012018 0.014337
6.83480 3.76594 5.36373 -0.008165 -0.027996 0.009031
1.00563 4.89195 7.44922 -0.020160 -0.042634 0.023261
3.14024 5.54205 8.52962 -0.001865 0.041207 -0.018968
4.31677 7.17420 3.13961 -0.047376 0.026492 -0.029523
6.67323 6.80972 2.62784 0.006060 0.003730 0.010593
5.94222 7.05211 4.93780 -0.003962 -0.010785 0.010595
3.40294 6.69591 5.96438 0.119699 -0.001917 0.065313
-----------------------------------------------------------------------------------
total drift: -0.000154 -0.010920 0.002159
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4018680043 eV
energy without entropy= -90.4211411725 energy(sigma->0) = -90.40829239
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.973 0.005 4.213
3 1.237 2.971 0.005 4.213
4 1.243 2.950 0.010 4.203
5 0.671 0.958 0.309 1.938
6 0.670 0.959 0.310 1.939
7 0.675 0.960 0.298 1.932
8 0.687 0.980 0.204 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.524
User time (sec): 156.388
System time (sec): 1.136
Elapsed time (sec): 157.689
Maximum memory used (kb): 890084.
Average memory used (kb): N/A
Minor page faults: 108457
Major page faults: 0
Voluntary context switches: 3439