./iterations/neb0_image03_iter263_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 08:46:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.458 0.267 0.487- 6 1.64 5 1.64
2 0.539 0.494 0.369- 6 1.64 8 1.65
3 0.304 0.356 0.693- 5 1.64 7 1.65
4 0.306 0.622 0.632- 18 0.98 7 1.65
5 0.324 0.241 0.578- 9 1.49 10 1.50 3 1.64 1 1.64
6 0.587 0.350 0.430- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.253 0.506 0.737- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.565 0.657 0.364- 15 1.49 17 1.49 16 1.49 2 1.65
9 0.342 0.111 0.649- 5 1.49
10 0.205 0.239 0.488- 5 1.50
11 0.645 0.269 0.320- 6 1.48
12 0.683 0.372 0.541- 6 1.48
13 0.103 0.503 0.746- 7 1.49
14 0.317 0.540 0.866- 7 1.48
15 0.434 0.722 0.339- 8 1.49
16 0.659 0.689 0.253- 8 1.49
17 0.624 0.705 0.492- 8 1.49
18 0.264 0.630 0.544- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.457687090 0.267401060 0.487143310
0.539238940 0.493877890 0.369071010
0.303595080 0.355872950 0.692773690
0.305634560 0.622470630 0.632320650
0.324329420 0.240696900 0.578434640
0.587026140 0.349770890 0.429847940
0.252565730 0.506364060 0.737213880
0.564853760 0.656579530 0.364374990
0.341709340 0.111029850 0.649470990
0.205065080 0.238501100 0.488091320
0.644753310 0.268962150 0.319983530
0.682545090 0.372310850 0.541225820
0.103488600 0.502784580 0.746475590
0.317222230 0.540374230 0.866209310
0.433981120 0.722041370 0.338783880
0.659151800 0.688853500 0.253429450
0.623703200 0.704664840 0.492094110
0.263535640 0.629961680 0.544113480
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)
0.45768709 0.26740106 0.48714331
0.53923894 0.49387789 0.36907101
0.30359508 0.35587295 0.69277369
0.30563456 0.62247063 0.63232065
0.32432942 0.24069690 0.57843464
0.58702614 0.34977089 0.42984794
0.25256573 0.50636406 0.73721388
0.56485376 0.65657953 0.36437499
0.34170934 0.11102985 0.64947099
0.20506508 0.23850110 0.48809132
0.64475331 0.26896215 0.31998353
0.68254509 0.37231085 0.54122582
0.10348860 0.50278458 0.74647559
0.31722223 0.54037423 0.86620931
0.43398112 0.72204137 0.33878388
0.65915180 0.68885350 0.25342945
0.62370320 0.70466484 0.49209411
0.26353564 0.62996168 0.54411348
position of ions in cartesian coordinates (Angst):
4.57687090 2.67401060 4.87143310
5.39238940 4.93877890 3.69071010
3.03595080 3.55872950 6.92773690
3.05634560 6.22470630 6.32320650
3.24329420 2.40696900 5.78434640
5.87026140 3.49770890 4.29847940
2.52565730 5.06364060 7.37213880
5.64853760 6.56579530 3.64374990
3.41709340 1.11029850 6.49470990
2.05065080 2.38501100 4.88091320
6.44753310 2.68962150 3.19983530
6.82545090 3.72310850 5.41225820
1.03488600 5.02784580 7.46475590
3.17222230 5.40374230 8.66209310
4.33981120 7.22041370 3.38783880
6.59151800 6.88853500 2.53429450
6.23703200 7.04664840 4.92094110
2.63535640 6.29961680 5.44113480
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1335
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3633003E+03 (-0.1432387E+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 = 844.23443236
-Hartree energ DENC = -2638.72624996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79207757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00702257
eigenvalues EBANDS = -274.73180537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.30029516 eV
energy without entropy = 363.29327260 energy(sigma->0) = 363.29795431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3627782E+03 (-0.3521600E+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 = 844.23443236
-Hartree energ DENC = -2638.72624996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79207757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145027
eigenvalues EBANDS = -637.50444357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.52208467 eV
energy without entropy = 0.52063439 energy(sigma->0) = 0.52160124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9656644E+02 (-0.9626583E+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 = 844.23443236
-Hartree energ DENC = -2638.72624996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79207757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02084745
eigenvalues EBANDS = -734.09028425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.04435883 eV
energy without entropy = -96.06520628 energy(sigma->0) = -96.05130798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4279468E+01 (-0.4269977E+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 = 844.23443236
-Hartree energ DENC = -2638.72624996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79207757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02494243
eigenvalues EBANDS = -738.37384692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32382652 eV
energy without entropy = -100.34876895 energy(sigma->0) = -100.33214067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8446281E-01 (-0.8443688E-01)
number of electron 49.9999964 magnetization
augmentation part 2.6743442 magnetization
Broyden mixing:
rms(total) = 0.22285E+01 rms(broyden)= 0.22275E+01
rms(prec ) = 0.27410E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2638.72624996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79207757
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02461535
eigenvalues EBANDS = -738.45798264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40828933 eV
energy without entropy = -100.43290468 energy(sigma->0) = -100.41649445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8679900E+01 (-0.3134109E+01)
number of electron 49.9999969 magnetization
augmentation part 2.1106756 magnetization
Broyden mixing:
rms(total) = 0.11735E+01 rms(broyden)= 0.11731E+01
rms(prec ) = 0.13082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
1.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2742.41054718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57378082
PAW double counting = 3112.37236626 -3050.79573044
entropy T*S EENTRO = 0.02523750
eigenvalues EBANDS = -631.36307957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72838905 eV
energy without entropy = -91.75362655 energy(sigma->0) = -91.73680155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8460247E+00 (-0.1792848E+00)
number of electron 49.9999969 magnetization
augmentation part 2.0247898 magnetization
Broyden mixing:
rms(total) = 0.48529E+00 rms(broyden)= 0.48522E+00
rms(prec ) = 0.59338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
1.1302 1.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2768.77488544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67278094
PAW double counting = 4744.98216144 -4683.51811938
entropy T*S EENTRO = 0.02438997
eigenvalues EBANDS = -606.13827546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88236438 eV
energy without entropy = -90.90675435 energy(sigma->0) = -90.89049437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3943810E+00 (-0.5635610E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0466174 magnetization
Broyden mixing:
rms(total) = 0.16978E+00 rms(broyden)= 0.16976E+00
rms(prec ) = 0.23234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.1998 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2784.15698120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93539646
PAW double counting = 5467.46807664 -5406.00938495
entropy T*S EENTRO = 0.02335515
eigenvalues EBANDS = -591.61802908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48798342 eV
energy without entropy = -90.51133856 energy(sigma->0) = -90.49576847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9136747E-01 (-0.1368391E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0502980 magnetization
Broyden mixing:
rms(total) = 0.44162E-01 rms(broyden)= 0.44140E-01
rms(prec ) = 0.88750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
2.3642 1.1076 1.1076 1.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2800.31353051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97204613
PAW double counting = 5777.77952749 -5716.37515752
entropy T*S EENTRO = 0.02313633
eigenvalues EBANDS = -576.35222142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39661594 eV
energy without entropy = -90.41975227 energy(sigma->0) = -90.40432805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6333963E-02 (-0.4892509E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0393977 magnetization
Broyden mixing:
rms(total) = 0.33784E-01 rms(broyden)= 0.33768E-01
rms(prec ) = 0.57996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4942
2.1815 2.1815 0.8955 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2808.98030382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33926342
PAW double counting = 5812.89945791 -5751.50871899
entropy T*S EENTRO = 0.02276004
eigenvalues EBANDS = -568.03232411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39028198 eV
energy without entropy = -90.41304202 energy(sigma->0) = -90.39786866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3648058E-02 (-0.6889028E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0418512 magnetization
Broyden mixing:
rms(total) = 0.13791E-01 rms(broyden)= 0.13789E-01
rms(prec ) = 0.35116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5334
2.6592 2.0660 1.0585 1.0585 1.1791 1.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2809.81860696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28795020
PAW double counting = 5763.69743650 -5702.27489781
entropy T*S EENTRO = 0.02260296
eigenvalues EBANDS = -567.17799848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39393004 eV
energy without entropy = -90.41653300 energy(sigma->0) = -90.40146436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3923953E-02 (-0.7661973E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0457239 magnetization
Broyden mixing:
rms(total) = 0.13570E-01 rms(broyden)= 0.13560E-01
rms(prec ) = 0.24743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
2.7199 2.7199 1.1690 1.1690 0.9829 1.0616 1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2812.57942868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36627225
PAW double counting = 5760.50629367 -5699.06924837
entropy T*S EENTRO = 0.02234336
eigenvalues EBANDS = -564.51366979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39785399 eV
energy without entropy = -90.42019735 energy(sigma->0) = -90.40530178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.3756448E-02 (-0.2012969E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0443538 magnetization
Broyden mixing:
rms(total) = 0.89699E-02 rms(broyden)= 0.89678E-02
rms(prec ) = 0.15528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6545
3.5092 2.5426 2.0056 0.9190 1.0694 1.0694 1.0603 1.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2813.72137263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35611607
PAW double counting = 5738.95677854 -5677.51481338
entropy T*S EENTRO = 0.02225942
eigenvalues EBANDS = -563.37016201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40161044 eV
energy without entropy = -90.42386986 energy(sigma->0) = -90.40903025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3096453E-02 (-0.1332230E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0428743 magnetization
Broyden mixing:
rms(total) = 0.67139E-02 rms(broyden)= 0.67118E-02
rms(prec ) = 0.10093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6964
4.2232 2.4593 2.4593 0.9728 0.9728 1.1502 1.1502 1.0266 0.8528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2815.12232496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39964799
PAW double counting = 5754.52430154 -5693.08377395
entropy T*S EENTRO = 0.02209862
eigenvalues EBANDS = -562.01423968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40470689 eV
energy without entropy = -90.42680551 energy(sigma->0) = -90.41207310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2231004E-02 (-0.4464089E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0425339 magnetization
Broyden mixing:
rms(total) = 0.37099E-02 rms(broyden)= 0.37088E-02
rms(prec ) = 0.58930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8153
5.3958 2.6228 2.4584 1.5326 1.0372 1.0372 1.0783 1.0783 0.9559 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2815.57814216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40977536
PAW double counting = 5756.53786948 -5695.09922491
entropy T*S EENTRO = 0.02206251
eigenvalues EBANDS = -561.56886173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40693790 eV
energy without entropy = -90.42900041 energy(sigma->0) = -90.41429207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1451163E-02 (-0.5488522E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0441391 magnetization
Broyden mixing:
rms(total) = 0.32996E-02 rms(broyden)= 0.32967E-02
rms(prec ) = 0.45908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8410
5.7615 2.8031 2.5786 1.5450 1.0362 1.0362 1.2982 1.1491 1.1491 0.9469
0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2815.45776780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39152887
PAW double counting = 5750.43791836 -5688.99577483
entropy T*S EENTRO = 0.02206395
eigenvalues EBANDS = -561.67594116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40838906 eV
energy without entropy = -90.43045300 energy(sigma->0) = -90.41574371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.7855248E-03 (-0.1813544E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0435284 magnetization
Broyden mixing:
rms(total) = 0.11456E-02 rms(broyden)= 0.11440E-02
rms(prec ) = 0.17148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9013
6.4510 3.0297 2.3482 2.3482 1.0418 1.0418 1.3261 1.1405 1.1405 1.1535
0.8974 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2815.54768616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39350716
PAW double counting = 5753.62445708 -5692.18389789
entropy T*S EENTRO = 0.02205296
eigenvalues EBANDS = -561.58719129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40917458 eV
energy without entropy = -90.43122754 energy(sigma->0) = -90.41652557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.3425578E-03 (-0.6966381E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0435153 magnetization
Broyden mixing:
rms(total) = 0.93364E-03 rms(broyden)= 0.93317E-03
rms(prec ) = 0.12598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9231
6.9600 3.5854 2.5192 2.2823 1.0411 1.0411 1.4099 1.1287 1.1287 1.0522
1.0522 0.8998 0.8998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2815.48547316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38931272
PAW double counting = 5753.39861762 -5691.95750352
entropy T*S EENTRO = 0.02202235
eigenvalues EBANDS = -561.64607670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40951714 eV
energy without entropy = -90.43153949 energy(sigma->0) = -90.41685792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9697778E-04 (-0.7780277E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0435563 magnetization
Broyden mixing:
rms(total) = 0.50933E-03 rms(broyden)= 0.50929E-03
rms(prec ) = 0.70986E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9728
7.3063 4.0299 2.5611 2.2484 1.5517 1.4044 1.4044 1.0542 1.0542 1.1146
1.1146 1.0052 0.8851 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2815.48156837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38916904
PAW double counting = 5753.67975164 -5692.23850794
entropy T*S EENTRO = 0.02202668
eigenvalues EBANDS = -561.65006872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40961412 eV
energy without entropy = -90.43164080 energy(sigma->0) = -90.41695635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.8185291E-04 (-0.1598279E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0436237 magnetization
Broyden mixing:
rms(total) = 0.26728E-03 rms(broyden)= 0.26672E-03
rms(prec ) = 0.37680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0122
7.6446 4.5219 2.6690 2.6690 1.8973 1.5547 1.0533 1.0533 1.0840 1.0840
1.1105 1.1105 0.9554 0.8880 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2815.46927510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38878164
PAW double counting = 5753.46757700 -5692.02626151
entropy T*S EENTRO = 0.02204011
eigenvalues EBANDS = -561.66214168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40969597 eV
energy without entropy = -90.43173608 energy(sigma->0) = -90.41704268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3229096E-04 (-0.4032887E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0436206 magnetization
Broyden mixing:
rms(total) = 0.28398E-03 rms(broyden)= 0.28394E-03
rms(prec ) = 0.36002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0011
7.7715 4.7872 2.8434 2.4122 2.1274 1.6925 1.1538 1.1538 1.0628 1.0628
1.1208 1.1208 0.9680 0.9680 0.8867 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2815.46644219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38882273
PAW double counting = 5753.36513485 -5691.92388878
entropy T*S EENTRO = 0.02203520
eigenvalues EBANDS = -561.66497363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40972826 eV
energy without entropy = -90.43176347 energy(sigma->0) = -90.41707333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5606561E-05 (-0.1526842E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0436206 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.23443236
-Hartree energ DENC = -2815.46729279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38883796
PAW double counting = 5753.41800613 -5691.97679220
entropy T*S EENTRO = 0.02202616
eigenvalues EBANDS = -561.66410267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40973387 eV
energy without entropy = -90.43176002 energy(sigma->0) = -90.41707592
--------------------------------------------------------------------------------------------------------
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 -79.6661 2 -79.6335 3 -79.5994 4 -79.6797 5 -93.0854
6 -93.0563 7 -92.9805 8 -92.7031 9 -39.5863 10 -39.6212
11 -39.6182 12 -39.6441 13 -39.5847 14 -39.6119 15 -39.7747
16 -39.6222 17 -39.6534 18 -43.9067
E-fermi : -5.7587 XC(G=0): -2.6714 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1874 2.00000
2 -23.9795 2.00000
3 -23.6247 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.761 20.566 0.035 0.021 -0.003 -0.044 -0.027 0.003
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-0.017 0.021 0.025 -10.252 0.067 -0.033 12.664 -0.090
0.002 -0.003 -0.048 0.067 -10.332 0.064 -0.090 12.771
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0.021 -0.027 -0.033 12.664 -0.090 0.044 -15.562 0.120
-0.002 0.003 0.064 -0.090 12.771 -0.086 0.120 -15.706
total augmentation occupancy for first ion, spin component: 1
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0.095 0.089 2.276 -0.048 0.100 0.280 -0.033 0.066
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-0.003 -0.001 0.066 -0.092 0.405 0.019 -0.026 0.075
------------------------ 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 -70.89436 872.73862 42.38805 49.57306 -111.94304 -598.13201
Hartree 699.03007 1336.13097 780.31805 19.26378 -58.57063 -444.88535
E(xc) -204.35572 -203.63249 -204.17643 0.09352 -0.14711 -0.22326
Local -1217.21507 -2770.64994 -1397.82086 -65.46814 163.52738 1038.35284
n-local 16.29895 15.96810 17.32309 0.00323 -0.18130 0.39152
augment 7.89139 7.06921 6.84868 -0.12759 0.33190 -0.10213
Kinetic 758.44832 732.43939 744.37234 -3.42356 6.91414 4.58189
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2633749 -2.4030807 -3.2140184 -0.0857128 -0.0686545 -0.0164850
in kB -5.2285053 -3.8501614 -5.1494274 -0.1373271 -0.1099966 -0.0264118
external PRESSURE = -4.7426980 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
-----------------------------------------------------------------------------------------------
-.322E+02 0.152E+03 0.564E+02 0.330E+02 -.163E+03 -.632E+02 -.888E+00 0.112E+02 0.682E+01 0.952E-04 -.451E-03 0.759E-05
-.205E+02 -.432E+02 0.126E+03 0.597E+01 0.396E+02 -.138E+03 0.145E+02 0.355E+01 0.113E+02 0.599E-03 0.123E-03 0.269E-03
0.455E+02 0.779E+02 -.147E+03 -.396E+02 -.840E+02 0.161E+03 -.593E+01 0.621E+01 -.143E+02 -.234E-03 -.330E-03 -.113E-03
0.292E+01 -.181E+03 -.203E+02 0.248E+02 0.201E+03 0.358E+02 -.280E+02 -.199E+02 -.160E+02 0.172E-03 0.989E-03 0.244E-04
0.938E+02 0.145E+03 0.563E+01 -.962E+02 -.148E+03 -.558E+01 0.240E+01 0.256E+01 -.475E-01 0.246E-04 -.187E-03 0.260E-04
-.156E+03 0.675E+02 0.280E+02 0.160E+03 -.682E+02 -.279E+02 -.387E+01 0.694E+00 -.280E-01 0.475E-03 -.126E-02 0.483E-03
0.957E+02 -.443E+02 -.137E+03 -.974E+02 0.459E+02 0.139E+03 0.171E+01 -.180E+01 -.207E+01 -.538E-04 0.290E-03 -.781E-04
-.465E+02 -.142E+03 0.426E+02 0.474E+02 0.146E+03 -.425E+02 -.876E+00 -.325E+01 -.158E+00 0.134E-03 0.139E-02 -.148E-05
0.289E+01 0.453E+02 -.217E+02 -.252E+01 -.480E+02 0.232E+02 -.375E+00 0.277E+01 -.153E+01 -.400E-04 -.885E-04 -.120E-04
0.433E+02 0.166E+02 0.271E+02 -.457E+02 -.166E+02 -.290E+02 0.247E+01 0.630E-01 0.187E+01 -.505E-04 -.448E-04 -.684E-05
-.294E+02 0.290E+02 0.351E+02 0.308E+02 -.308E+02 -.376E+02 -.124E+01 0.176E+01 0.240E+01 0.592E-04 -.118E-03 0.429E-04
-.435E+02 0.197E+01 -.285E+02 0.456E+02 -.148E+01 0.310E+02 -.203E+01 -.475E+00 -.240E+01 0.618E-04 -.729E-04 0.905E-05
0.485E+02 -.443E+01 -.155E+02 -.515E+02 0.439E+01 0.157E+02 0.311E+01 0.843E-01 -.217E+00 -.761E-04 0.243E-04 0.265E-04
-.865E+01 -.140E+02 -.469E+02 0.101E+02 0.147E+02 0.497E+02 -.142E+01 -.748E+00 -.281E+01 -.213E-04 0.696E-04 0.554E-04
0.247E+02 -.301E+02 0.182E+02 -.275E+02 0.315E+02 -.188E+02 0.274E+01 -.139E+01 0.559E+00 -.201E-04 0.140E-03 0.191E-04
-.273E+02 -.197E+02 0.308E+02 0.292E+02 0.204E+02 -.332E+02 -.196E+01 -.674E+00 0.231E+01 0.764E-05 0.111E-03 -.174E-04
-.249E+02 -.269E+02 -.243E+02 0.261E+02 0.280E+02 0.271E+02 -.123E+01 -.102E+01 -.271E+01 -.242E-04 0.107E-03 -.463E-05
0.490E+02 -.277E+02 0.805E+02 -.521E+02 0.285E+02 -.874E+02 0.327E+01 -.820E+00 0.726E+01 0.703E-04 0.823E-04 0.191E-03
-----------------------------------------------------------------------------------------------
0.176E+02 0.121E+01 0.976E+01 0.142E-13 0.000E+00 0.995E-13 -.176E+02 -.121E+01 -.976E+01 0.118E-02 0.782E-03 0.921E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57687 2.67401 4.87143 -0.088904 -0.033302 0.020780
5.39239 4.93878 3.69071 -0.016257 0.029999 -0.048809
3.03595 3.55873 6.92774 -0.032911 0.151633 0.072708
3.05635 6.22471 6.32321 -0.214412 0.133194 -0.497047
3.24329 2.40697 5.78435 -0.019109 -0.103278 0.003285
5.87026 3.49771 4.29848 -0.144759 -0.083824 0.043832
2.52566 5.06364 7.37214 0.061538 -0.197898 0.001756
5.64854 6.56580 3.64375 0.094572 -0.027275 -0.053131
3.41709 1.11030 6.49471 0.000007 0.024407 -0.052993
2.05065 2.38501 4.88091 0.081411 0.007205 0.015150
6.44753 2.68962 3.19984 0.067992 -0.045185 -0.040962
6.82545 3.72311 5.41226 0.112935 0.012833 0.062806
1.03489 5.02785 7.46476 0.044029 0.042148 -0.041063
3.17222 5.40374 8.66209 -0.021156 -0.011874 0.011021
4.33981 7.22041 3.38784 -0.090677 0.072735 0.005864
6.59152 6.88854 2.53429 -0.012871 0.015692 -0.047353
6.23703 7.04665 4.92094 0.004092 0.039770 0.100374
2.63536 6.29962 5.44113 0.174481 -0.026978 0.443782
-----------------------------------------------------------------------------------
total drift: 0.007207 -0.001628 -0.003243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4097338694 eV
energy without entropy= -90.4317600247 energy(sigma->0) = -90.41707592
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.221
2 1.234 2.977 0.005 4.216
3 1.235 2.976 0.005 4.216
4 1.246 2.940 0.010 4.195
5 0.669 0.956 0.312 1.937
6 0.671 0.963 0.314 1.948
7 0.675 0.959 0.298 1.932
8 0.688 0.982 0.205 1.875
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.151 0.005 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 155.696
User time (sec): 154.880
System time (sec): 0.816
Elapsed time (sec): 155.789
Maximum memory used (kb): 887716.
Average memory used (kb): N/A
Minor page faults: 164331
Major page faults: 0
Voluntary context switches: 2399