./iterations/neb0_image09_iter134_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:44:00
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 0.472 0.215 0.494- 6 1.64 5 1.64
2 0.563 0.452 0.400- 8 1.64 6 1.65
3 0.327 0.352 0.677- 5 1.65 7 1.65
4 0.371 0.582 0.541- 7 1.64 8 1.65
5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.298 0.514 0.671- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.338 0.100 0.677- 5 1.48
10 0.218 0.211 0.493- 5 1.49
11 0.659 0.231 0.325- 6 1.48
12 0.703 0.307 0.556- 6 1.49
13 0.152 0.539 0.657- 7 1.49
14 0.352 0.573 0.796- 7 1.49
15 0.322 0.887 0.417- 18 0.75
16 0.475 0.678 0.331- 8 1.48
17 0.613 0.665 0.536- 8 1.49
18 0.301 0.853 0.480- 15 0.75
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)
0.472067750 0.214734970 0.494215010
0.563050100 0.452434270 0.400335120
0.326604030 0.352184730 0.677085550
0.370847920 0.581892580 0.540626020
0.334809850 0.216194350 0.584817070
0.603794340 0.299201250 0.444498590
0.297610530 0.514331750 0.671058200
0.508456870 0.598612810 0.451481110
0.338350520 0.099912800 0.676785830
0.217770510 0.210928900 0.492773470
0.659004740 0.230572170 0.325111050
0.702598670 0.306679740 0.556008870
0.151704800 0.539236060 0.656786410
0.352418580 0.573443040 0.796055300
0.322190040 0.886871860 0.416790750
0.475028560 0.677568150 0.330669070
0.612524310 0.664755100 0.535589930
0.301254040 0.852963450 0.480370600
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)
0.47206775 0.21473497 0.49421501
0.56305010 0.45243427 0.40033512
0.32660403 0.35218473 0.67708555
0.37084792 0.58189258 0.54062602
0.33480985 0.21619435 0.58481707
0.60379434 0.29920125 0.44449859
0.29761053 0.51433175 0.67105820
0.50845687 0.59861281 0.45148111
0.33835052 0.09991280 0.67678583
0.21777051 0.21092890 0.49277347
0.65900474 0.23057217 0.32511105
0.70259867 0.30667974 0.55600887
0.15170480 0.53923606 0.65678641
0.35241858 0.57344304 0.79605530
0.32219004 0.88687186 0.41679075
0.47502856 0.67756815 0.33066907
0.61252431 0.66475510 0.53558993
0.30125404 0.85296345 0.48037060
position of ions in cartesian coordinates (Angst):
4.72067750 2.14734970 4.94215010
5.63050100 4.52434270 4.00335120
3.26604030 3.52184730 6.77085550
3.70847920 5.81892580 5.40626020
3.34809850 2.16194350 5.84817070
6.03794340 2.99201250 4.44498590
2.97610530 5.14331750 6.71058200
5.08456870 5.98612810 4.51481110
3.38350520 0.99912800 6.76785830
2.17770510 2.10928900 4.92773470
6.59004740 2.30572170 3.25111050
7.02598670 3.06679740 5.56008870
1.51704800 5.39236060 6.56786410
3.52418580 5.73443040 7.96055300
3.22190040 8.86871860 4.16790750
4.75028560 6.77568150 3.30669070
6.12524310 6.64755100 5.35589930
3.01254040 8.52963450 4.80370600
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3743638E+03 (-0.1428054E+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 = 1073.25298288
-Hartree energ DENC = -2864.85111383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06701531
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01929532
eigenvalues EBANDS = -266.84920674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.36379093 eV
energy without entropy = 374.34449561 energy(sigma->0) = 374.35735916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719172E+03 (-0.3596426E+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 = 1073.25298288
-Hartree energ DENC = -2864.85111383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06701531
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00380594
eigenvalues EBANDS = -638.75088973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.44661856 eV
energy without entropy = 2.44281262 energy(sigma->0) = 2.44534991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9925197E+02 (-0.9891517E+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 = 1073.25298288
-Hartree energ DENC = -2864.85111383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06701531
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01452075
eigenvalues EBANDS = -738.01357065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.80534754 eV
energy without entropy = -96.81986829 energy(sigma->0) = -96.81018779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4434612E+01 (-0.4425249E+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 = 1073.25298288
-Hartree energ DENC = -2864.85111383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06701531
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01859218
eigenvalues EBANDS = -742.45225377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23995924 eV
energy without entropy = -101.25855142 energy(sigma->0) = -101.24615663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8679551E-01 (-0.8675730E-01)
number of electron 50.0000027 magnetization
augmentation part 2.6984752 magnetization
Broyden mixing:
rms(total) = 0.22675E+01 rms(broyden)= 0.22666E+01
rms(prec ) = 0.27710E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -2864.85111383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06701531
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01824700
eigenvalues EBANDS = -742.53870409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32675474 eV
energy without entropy = -101.34500174 energy(sigma->0) = -101.33283707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8653009E+01 (-0.3089586E+01)
number of electron 50.0000022 magnetization
augmentation part 2.1294814 magnetization
Broyden mixing:
rms(total) = 0.11899E+01 rms(broyden)= 0.11895E+01
rms(prec ) = 0.13223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -2966.75980371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89909506
PAW double counting = 3153.44106712 -3091.82971205
entropy T*S EENTRO = 0.01729489
eigenvalues EBANDS = -637.32982150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67374612 eV
energy without entropy = -92.69104101 energy(sigma->0) = -92.67951108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8674834E+00 (-0.1708393E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0439287 magnetization
Broyden mixing:
rms(total) = 0.47970E+00 rms(broyden)= 0.47964E+00
rms(prec ) = 0.58375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1120 1.4408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -2993.04031310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07244293
PAW double counting = 4864.93579084 -4803.44732544
entropy T*S EENTRO = 0.01535283
eigenvalues EBANDS = -612.23034486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80626271 eV
energy without entropy = -91.82161555 energy(sigma->0) = -91.81138032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3771194E+00 (-0.5460860E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0627465 magnetization
Broyden mixing:
rms(total) = 0.16268E+00 rms(broyden)= 0.16267E+00
rms(prec ) = 0.22191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1936 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -3008.73296116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37881126
PAW double counting = 5634.75200857 -5573.27473274
entropy T*S EENTRO = 0.01415396
eigenvalues EBANDS = -597.45455725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42914328 eV
energy without entropy = -91.44329724 energy(sigma->0) = -91.43386127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8188195E-01 (-0.1305042E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0649282 magnetization
Broyden mixing:
rms(total) = 0.42441E-01 rms(broyden)= 0.42419E-01
rms(prec ) = 0.85772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
2.4399 1.0962 1.0962 1.6896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -3024.49774081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38058563
PAW double counting = 5934.64139895 -5873.21668233
entropy T*S EENTRO = 0.01412030
eigenvalues EBANDS = -582.55707715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34726133 eV
energy without entropy = -91.36138163 energy(sigma->0) = -91.35196810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8771174E-02 (-0.4536182E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0542890 magnetization
Broyden mixing:
rms(total) = 0.30221E-01 rms(broyden)= 0.30209E-01
rms(prec ) = 0.53315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6417
2.4728 2.4728 0.9476 1.1578 1.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -3034.45256684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77038871
PAW double counting = 5946.99425016 -5885.58464057
entropy T*S EENTRO = 0.01445459
eigenvalues EBANDS = -572.96851028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33849016 eV
energy without entropy = -91.35294475 energy(sigma->0) = -91.34330836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4281670E-02 (-0.1213818E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0612160 magnetization
Broyden mixing:
rms(total) = 0.13491E-01 rms(broyden)= 0.13483E-01
rms(prec ) = 0.29579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6603
2.8067 1.9403 1.9403 0.9515 1.1614 1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -3035.66932151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67883517
PAW double counting = 5867.50972361 -5806.05389023
entropy T*S EENTRO = 0.01439309
eigenvalues EBANDS = -571.71064602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34277183 eV
energy without entropy = -91.35716491 energy(sigma->0) = -91.34756952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3130785E-02 (-0.3006342E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0620109 magnetization
Broyden mixing:
rms(total) = 0.11564E-01 rms(broyden)= 0.11563E-01
rms(prec ) = 0.19703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7635
3.5312 2.5592 1.9735 0.9959 0.9959 1.1443 1.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -3038.69612944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77505975
PAW double counting = 5882.50751273 -5821.04737286
entropy T*S EENTRO = 0.01434698
eigenvalues EBANDS = -568.78745386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34590261 eV
energy without entropy = -91.36024959 energy(sigma->0) = -91.35068494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3697800E-02 (-0.1362992E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0596516 magnetization
Broyden mixing:
rms(total) = 0.43174E-02 rms(broyden)= 0.43145E-02
rms(prec ) = 0.89085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8512
4.4387 2.5581 2.1574 1.3372 0.9493 1.0441 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -3040.25421164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78870674
PAW double counting = 5883.40096149 -5821.94181812
entropy T*S EENTRO = 0.01439859
eigenvalues EBANDS = -567.24577155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34960041 eV
energy without entropy = -91.36399900 energy(sigma->0) = -91.35439994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3147842E-02 (-0.6030302E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0587930 magnetization
Broyden mixing:
rms(total) = 0.39157E-02 rms(broyden)= 0.39135E-02
rms(prec ) = 0.61025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9105
5.4310 2.6658 2.3139 1.4827 0.9231 1.1093 1.1093 1.0798 1.0798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -3040.95934007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80059807
PAW double counting = 5890.92107680 -5829.46369387
entropy T*S EENTRO = 0.01443143
eigenvalues EBANDS = -566.55395469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35274825 eV
energy without entropy = -91.36717968 energy(sigma->0) = -91.35755873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1748220E-02 (-0.1626523E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0585089 magnetization
Broyden mixing:
rms(total) = 0.34684E-02 rms(broyden)= 0.34680E-02
rms(prec ) = 0.48308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0147
6.4142 2.9084 2.4157 1.9763 1.1848 1.1848 0.9445 0.9445 1.0871 1.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -3041.14655352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80292735
PAW double counting = 5891.28386137 -5829.82778208
entropy T*S EENTRO = 0.01440871
eigenvalues EBANDS = -566.36949238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35449647 eV
energy without entropy = -91.36890518 energy(sigma->0) = -91.35929938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1297627E-02 (-0.3450060E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0598665 magnetization
Broyden mixing:
rms(total) = 0.20431E-02 rms(broyden)= 0.20408E-02
rms(prec ) = 0.27883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0326
6.9148 3.2512 2.5525 1.9965 1.1565 1.1565 1.2522 0.9500 0.9500 1.0891
1.0891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -3040.98062299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78755706
PAW double counting = 5884.08943655 -5822.63036445
entropy T*S EENTRO = 0.01438850
eigenvalues EBANDS = -566.52432285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35579410 eV
energy without entropy = -91.37018261 energy(sigma->0) = -91.36059027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3699665E-03 (-0.9022765E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0597256 magnetization
Broyden mixing:
rms(total) = 0.12820E-02 rms(broyden)= 0.12813E-02
rms(prec ) = 0.16802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0081
6.9951 3.4668 2.6393 2.2638 1.6555 1.0963 1.0963 1.0929 1.0929 0.9042
0.8970 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -3041.00234487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78885957
PAW double counting = 5885.55188637 -5824.09353312
entropy T*S EENTRO = 0.01441234
eigenvalues EBANDS = -566.50357844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35616407 eV
energy without entropy = -91.37057641 energy(sigma->0) = -91.36096818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2205180E-03 (-0.3342210E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0596710 magnetization
Broyden mixing:
rms(total) = 0.11035E-02 rms(broyden)= 0.11033E-02
rms(prec ) = 0.13563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0507
7.3686 4.1922 2.6811 2.3593 1.8601 1.1731 1.1731 1.0994 1.0994 0.9191
0.9191 0.9071 0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -3040.96117895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78698732
PAW double counting = 5884.86166116 -5823.40305984
entropy T*S EENTRO = 0.01440954
eigenvalues EBANDS = -566.54333789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35638459 eV
energy without entropy = -91.37079412 energy(sigma->0) = -91.36118776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5454505E-04 (-0.1131931E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0594776 magnetization
Broyden mixing:
rms(total) = 0.43195E-03 rms(broyden)= 0.43168E-03
rms(prec ) = 0.56274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0205
7.5473 4.2740 2.7264 2.3488 1.8202 1.0040 1.0040 1.2129 1.2129 1.1273
1.1273 0.9615 0.9603 0.9603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -3040.97771463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78831288
PAW double counting = 5886.01160872 -5824.55344039
entropy T*S EENTRO = 0.01440663
eigenvalues EBANDS = -566.52774642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35643913 eV
energy without entropy = -91.37084576 energy(sigma->0) = -91.36124134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 413
total energy-change (2. order) :-0.3352456E-04 (-0.7571385E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0594979 magnetization
Broyden mixing:
rms(total) = 0.18152E-03 rms(broyden)= 0.18106E-03
rms(prec ) = 0.25272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0187
7.7707 4.5659 2.6281 2.6281 1.8448 0.9871 0.9871 1.4495 1.1752 1.1752
1.1630 1.1630 0.9308 0.9308 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -3040.97238752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78803864
PAW double counting = 5886.15301596 -5824.69485321
entropy T*S EENTRO = 0.01440232
eigenvalues EBANDS = -566.53282292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35647266 eV
energy without entropy = -91.37087497 energy(sigma->0) = -91.36127343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1684530E-04 (-0.2881040E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0594839 magnetization
Broyden mixing:
rms(total) = 0.22905E-03 rms(broyden)= 0.22900E-03
rms(prec ) = 0.29390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0145
7.9262 4.7024 2.7870 2.6322 1.9440 1.9440 1.0341 1.0341 1.1142 1.1142
1.0908 1.0908 0.9332 0.9332 0.9761 0.9761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -3040.97325023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78815225
PAW double counting = 5886.36639488 -5824.90831612
entropy T*S EENTRO = 0.01440235
eigenvalues EBANDS = -566.53200672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35648950 eV
energy without entropy = -91.37089186 energy(sigma->0) = -91.36129029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5436832E-05 (-0.7002658E-07)
number of electron 50.0000022 magnetization
augmentation part 2.0594839 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.25298288
-Hartree energ DENC = -3040.97373307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78818621
PAW double counting = 5886.47178874 -5825.01373765
entropy T*S EENTRO = 0.01440356
eigenvalues EBANDS = -566.53153679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35649494 eV
energy without entropy = -91.37089850 energy(sigma->0) = -91.36129612
--------------------------------------------------------------------------------------------------------
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 -79.6908 2 -79.7077 3 -79.7310 4 -79.7349 5 -93.1396
6 -93.1366 7 -93.1659 8 -93.1481 9 -39.6828 10 -39.6620
11 -39.6973 12 -39.6376 13 -39.7038 14 -39.7013 15 -40.4020
16 -39.6875 17 -39.6701 18 -40.4111
E-fermi : -5.7271 XC(G=0): -2.5970 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3171 2.00000
2 -23.7951 2.00000
3 -23.7887 2.00000
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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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-16.762 20.568 0.052 0.025 -0.003 -0.066 -0.031 0.004
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-0.020 0.025 0.013 -10.255 0.065 -0.018 12.668 -0.087
0.002 -0.003 -0.037 0.065 -10.344 0.049 -0.087 12.787
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.001 0.051 -0.088 0.410 0.014 -0.025 0.077
------------------------ 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 86.39074 1237.88996 -251.02984 -62.54871 -55.82419 -732.22453
Hartree 794.30334 1689.58804 557.08177 -48.48587 -36.55678 -473.51902
E(xc) -204.58525 -204.01268 -204.68710 -0.02076 -0.10842 -0.65552
Local -1461.16628 -3487.52529 -891.43610 111.02544 88.31542 1180.44364
n-local 15.08599 14.51607 14.96515 -0.11308 0.37739 0.88140
augment 7.62768 6.95997 7.87973 0.02704 0.06080 0.79202
Kinetic 751.69930 732.34647 756.61956 -0.00662 3.63467 24.16607
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1114204 -2.7044143 -3.0737688 -0.1225623 -0.1011073 -0.1159422
in kB -4.9850473 -4.3329513 -4.9247227 -0.1963666 -0.1619918 -0.1857599
external PRESSURE = -4.7475738 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.186E+03 0.582E+02 0.360E+02 -.203E+03 -.662E+02 -.949E+00 0.168E+02 0.804E+01 0.479E-04 0.453E-03 0.302E-03
-.120E+03 -.418E+02 0.168E+03 0.123E+03 0.429E+02 -.187E+03 -.266E+01 -.116E+01 0.190E+02 0.100E-03 0.273E-03 -.395E-03
0.744E+02 0.555E+02 -.191E+03 -.703E+02 -.605E+02 0.211E+03 -.410E+01 0.510E+01 -.193E+02 0.992E-05 0.323E-04 0.698E-03
0.924E+02 -.156E+03 0.185E+02 -.105E+03 0.166E+03 -.272E+02 0.125E+02 -.100E+02 0.853E+01 0.846E-04 0.103E-03 0.697E-04
0.113E+03 0.140E+03 -.216E+02 -.116E+03 -.143E+03 0.217E+02 0.261E+01 0.228E+01 -.113E+00 -.720E-03 0.454E-03 0.889E-03
-.167E+03 0.778E+02 0.406E+02 0.171E+03 -.789E+02 -.405E+02 -.332E+01 0.113E+01 -.167E+00 0.544E-03 0.881E-03 -.358E-03
0.110E+03 -.891E+02 -.130E+03 -.111E+03 0.908E+02 0.132E+03 0.173E+01 -.185E+01 -.209E+01 0.191E-03 -.430E-03 0.304E-04
-.787E+02 -.153E+03 0.569E+02 0.805E+02 0.156E+03 -.577E+02 -.181E+01 -.291E+01 0.826E+00 -.939E-05 -.360E-03 -.588E-04
0.847E+01 0.407E+02 -.317E+02 -.839E+01 -.433E+02 0.337E+02 -.815E-01 0.253E+01 -.200E+01 -.689E-04 -.399E-04 0.863E-04
0.457E+02 0.162E+02 0.255E+02 -.482E+02 -.164E+02 -.275E+02 0.248E+01 0.124E+00 0.195E+01 -.850E-04 0.110E-04 0.400E-04
-.298E+02 0.257E+02 0.393E+02 0.310E+02 -.272E+02 -.419E+02 -.119E+01 0.149E+01 0.260E+01 0.672E-04 0.179E-04 -.895E-04
-.458E+02 0.728E+01 -.283E+02 0.478E+02 -.715E+01 0.306E+02 -.208E+01 -.155E+00 -.234E+01 0.685E-04 0.619E-04 0.380E-04
0.512E+02 -.152E+02 -.848E+01 -.544E+02 0.157E+02 0.817E+01 0.313E+01 -.539E+00 0.312E+00 -.168E-04 -.231E-04 0.495E-04
-.527E+01 -.245E+02 -.484E+02 0.644E+01 0.258E+02 0.511E+02 -.117E+01 -.126E+01 -.268E+01 0.135E-04 0.309E-05 0.370E-04
0.391E+01 -.129E+02 0.272E+02 -.251E+01 0.152E+02 -.315E+02 -.140E+01 -.227E+01 0.430E+01 0.327E-04 -.134E-04 0.199E-04
0.173E+01 -.323E+02 0.427E+02 -.246E+01 0.340E+02 -.454E+02 0.739E+00 -.172E+01 0.265E+01 0.215E-04 0.104E-04 -.327E-04
-.395E+02 -.322E+02 -.191E+02 0.417E+02 0.336E+02 0.208E+02 -.219E+01 -.140E+01 -.176E+01 -.213E-04 -.116E-04 0.499E-05
0.175E+02 -.993E+00 -.114E+02 -.190E+02 -.130E+01 0.157E+02 0.142E+01 0.231E+01 -.428E+01 0.393E-04 -.111E-05 0.273E-04
-----------------------------------------------------------------------------------------------
-.374E+01 -.854E+01 -.135E+02 0.320E-13 -.575E-13 0.231E-13 0.370E+01 0.851E+01 0.135E+02 0.298E-03 0.142E-02 0.136E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72068 2.14735 4.94215 -0.045077 0.011809 0.022675
5.63050 4.52434 4.00335 0.017933 -0.075212 0.016525
3.26604 3.52185 6.77086 -0.015843 0.108815 0.012390
3.70848 5.81893 5.40626 0.092339 0.011525 -0.078350
3.34810 2.16194 5.84817 0.041584 -0.051681 -0.041355
6.03794 2.99201 4.44499 0.013706 0.030222 -0.007037
2.97611 5.14332 6.71058 -0.011341 -0.053287 0.030234
5.08457 5.98613 4.51481 -0.081472 0.022422 0.055176
3.38351 0.99913 6.76786 0.001377 -0.017476 0.023351
2.17771 2.10929 4.92773 0.009037 0.000573 -0.003934
6.59005 2.30572 3.25111 0.001670 0.003375 0.000639
7.02599 3.06680 5.56009 -0.001155 -0.024409 -0.007474
1.51705 5.39236 6.56786 -0.002635 -0.011211 0.007026
3.52419 5.73443 7.96055 -0.000323 -0.011989 0.003073
3.22190 8.86872 4.16791 -0.001734 0.051305 -0.018238
4.75029 6.77568 3.30669 0.010796 0.017446 -0.008610
6.12524 6.64755 5.35590 -0.006485 -0.025914 -0.023959
3.01254 8.52963 4.80371 -0.022376 0.013688 0.017865
-----------------------------------------------------------------------------------
total drift: -0.038594 -0.029805 -0.000130
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3564949380 eV
energy without entropy= -91.3708984990 energy(sigma->0) = -91.36129612
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.215
2 1.236 2.973 0.005 4.214
3 1.237 2.969 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.305 1.933
6 0.672 0.956 0.306 1.933
7 0.673 0.956 0.305 1.934
8 0.673 0.955 0.304 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.098
User time (sec): 158.338
System time (sec): 0.760
Elapsed time (sec): 159.200
Maximum memory used (kb): 891404.
Average memory used (kb): N/A
Minor page faults: 153783
Major page faults: 0
Voluntary context switches: 2371