./iterations/neb0_image09_iter30_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 2024.09.29 21:51:50
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 0.471 0.214 0.495- 5 1.63 6 1.64
2 0.558 0.451 0.402- 6 1.64 8 1.64
3 0.329 0.357 0.674- 7 1.64 5 1.65
4 0.368 0.585 0.538- 7 1.64 8 1.65
5 0.336 0.217 0.587- 9 1.48 10 1.49 1 1.63 3 1.65
6 0.603 0.299 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.296 0.517 0.668- 14 1.49 13 1.49 3 1.64 4 1.64
8 0.507 0.599 0.450- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.342 0.105 0.684- 5 1.48
10 0.218 0.208 0.497- 5 1.49
11 0.659 0.229 0.326- 6 1.48
12 0.703 0.308 0.555- 6 1.49
13 0.149 0.535 0.661- 7 1.49
14 0.347 0.574 0.796- 7 1.49
15 0.323 0.881 0.412- 18 0.76
16 0.485 0.675 0.324- 8 1.49
17 0.610 0.666 0.536- 8 1.49
18 0.307 0.854 0.482- 15 0.76
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)
0.471377860 0.214368690 0.494887720
0.558347420 0.450761780 0.401547530
0.328621760 0.356762660 0.674432310
0.367709070 0.585259670 0.537811240
0.336222640 0.216868640 0.586813150
0.602816770 0.299209940 0.444465360
0.296300600 0.517027980 0.668347860
0.507169820 0.599201340 0.450402520
0.342096130 0.104657770 0.683702640
0.218039720 0.207933510 0.496793210
0.658531730 0.228986260 0.326137920
0.702793460 0.307599320 0.554717570
0.148918870 0.534961730 0.660945610
0.346527690 0.573565320 0.796262410
0.323030470 0.880589640 0.412464310
0.484921250 0.674730330 0.323983350
0.609966980 0.665655850 0.535532580
0.306693910 0.854377520 0.481810710
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)
0.47137786 0.21436869 0.49488772
0.55834742 0.45076178 0.40154753
0.32862176 0.35676266 0.67443231
0.36770907 0.58525967 0.53781124
0.33622264 0.21686864 0.58681315
0.60281677 0.29920994 0.44446536
0.29630060 0.51702798 0.66834786
0.50716982 0.59920134 0.45040252
0.34209613 0.10465777 0.68370264
0.21803972 0.20793351 0.49679321
0.65853173 0.22898626 0.32613792
0.70279346 0.30759932 0.55471757
0.14891887 0.53496173 0.66094561
0.34652769 0.57356532 0.79626241
0.32303047 0.88058964 0.41246431
0.48492125 0.67473033 0.32398335
0.60996698 0.66565585 0.53553258
0.30669391 0.85437752 0.48181071
position of ions in cartesian coordinates (Angst):
4.71377860 2.14368690 4.94887720
5.58347420 4.50761780 4.01547530
3.28621760 3.56762660 6.74432310
3.67709070 5.85259670 5.37811240
3.36222640 2.16868640 5.86813150
6.02816770 2.99209940 4.44465360
2.96300600 5.17027980 6.68347860
5.07169820 5.99201340 4.50402520
3.42096130 1.04657770 6.83702640
2.18039720 2.07933510 4.96793210
6.58531730 2.28986260 3.26137920
7.02793460 3.07599320 5.54717570
1.48918870 5.34961730 6.60945610
3.46527690 5.73565320 7.96262410
3.23030470 8.80589640 4.12464310
4.84921250 6.74730330 3.23983350
6.09966980 6.65655850 5.35532580
3.06693910 8.54377520 4.81810710
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1338
Maximum index for augmentation-charges 4064 (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) : 0.3749475E+03 (-0.1428344E+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 = 1083.71100805
-Hartree energ DENC = -2874.51869757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10755572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01738552
eigenvalues EBANDS = -267.09453581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.94753390 eV
energy without entropy = 374.93014838 energy(sigma->0) = 374.94173873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3728575E+03 (-0.3603296E+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 = 1083.71100805
-Hartree energ DENC = -2874.51869757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10755572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00473036
eigenvalues EBANDS = -639.93934891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.09006564 eV
energy without entropy = 2.08533528 energy(sigma->0) = 2.08848885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9880648E+02 (-0.9847935E+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 = 1083.71100805
-Hartree energ DENC = -2874.51869757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10755572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01462812
eigenvalues EBANDS = -738.75573024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71641793 eV
energy without entropy = -96.73104605 energy(sigma->0) = -96.72129397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4501260E+01 (-0.4491776E+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 = 1083.71100805
-Hartree energ DENC = -2874.51869757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10755572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01886775
eigenvalues EBANDS = -743.26123023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21767829 eV
energy without entropy = -101.23654604 energy(sigma->0) = -101.22396754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8850355E-01 (-0.8846205E-01)
number of electron 49.9999943 magnetization
augmentation part 2.7015800 magnetization
Broyden mixing:
rms(total) = 0.22742E+01 rms(broyden)= 0.22733E+01
rms(prec ) = 0.27766E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -2874.51869757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10755572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01854861
eigenvalues EBANDS = -743.34941464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30618184 eV
energy without entropy = -101.32473045 energy(sigma->0) = -101.31236471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8670210E+01 (-0.3084110E+01)
number of electron 49.9999949 magnetization
augmentation part 2.1340580 magnetization
Broyden mixing:
rms(total) = 0.11937E+01 rms(broyden)= 0.11933E+01
rms(prec ) = 0.13257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
1.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -2976.53299069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93908624
PAW double counting = 3164.60558524 -3103.00147942
entropy T*S EENTRO = 0.01760407
eigenvalues EBANDS = -638.00993688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63597220 eV
energy without entropy = -92.65357627 energy(sigma->0) = -92.64184023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8692797E+00 (-0.1714442E+00)
number of electron 49.9999949 magnetization
augmentation part 2.0471817 magnetization
Broyden mixing:
rms(total) = 0.47929E+00 rms(broyden)= 0.47922E+00
rms(prec ) = 0.58292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1127 1.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3003.11496192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12776980
PAW double counting = 4897.73013085 -4836.25606959
entropy T*S EENTRO = 0.01586870
eigenvalues EBANDS = -612.61558960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76669252 eV
energy without entropy = -91.78256122 energy(sigma->0) = -91.77198209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3739205E+00 (-0.5392597E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0660324 magnetization
Broyden mixing:
rms(total) = 0.16419E+00 rms(broyden)= 0.16418E+00
rms(prec ) = 0.22321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
2.1967 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3018.74015010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42448059
PAW double counting = 5669.78673563 -5608.32458956
entropy T*S EENTRO = 0.01477985
eigenvalues EBANDS = -597.90018762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39277198 eV
energy without entropy = -91.40755183 energy(sigma->0) = -91.39769859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8242602E-01 (-0.1307637E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0685223 magnetization
Broyden mixing:
rms(total) = 0.42318E-01 rms(broyden)= 0.42297E-01
rms(prec ) = 0.85599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5737
2.4316 1.0978 1.0978 1.6676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3034.56904408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42825591
PAW double counting = 5975.46179329 -5914.05294567
entropy T*S EENTRO = 0.01479670
eigenvalues EBANDS = -582.93936135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31034596 eV
energy without entropy = -91.32514266 energy(sigma->0) = -91.31527819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8689506E-02 (-0.4386941E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0580651 magnetization
Broyden mixing:
rms(total) = 0.29979E-01 rms(broyden)= 0.29968E-01
rms(prec ) = 0.53235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6626
2.5078 2.5078 0.9571 1.1701 1.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3044.37055776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81176231
PAW double counting = 5989.64695833 -5928.25311318
entropy T*S EENTRO = 0.01508323
eigenvalues EBANDS = -573.49794863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30165645 eV
energy without entropy = -91.31673968 energy(sigma->0) = -91.30668420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4672651E-02 (-0.1336760E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0656958 magnetization
Broyden mixing:
rms(total) = 0.15299E-01 rms(broyden)= 0.15291E-01
rms(prec ) = 0.30216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6559
2.7850 1.9466 1.9466 0.9466 1.1552 1.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3045.77002458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71916007
PAW double counting = 5905.18985305 -5843.74705464
entropy T*S EENTRO = 0.01500686
eigenvalues EBANDS = -572.05942911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30632911 eV
energy without entropy = -91.32133596 energy(sigma->0) = -91.31133139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2792656E-02 (-0.2659376E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0653383 magnetization
Broyden mixing:
rms(total) = 0.10566E-01 rms(broyden)= 0.10566E-01
rms(prec ) = 0.18990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8064
3.7313 2.5298 2.0866 1.1567 1.1567 0.9503 1.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3048.75002857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82299923
PAW double counting = 5926.03432479 -5864.59127703
entropy T*S EENTRO = 0.01499030
eigenvalues EBANDS = -569.18628972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30912176 eV
energy without entropy = -91.32411206 energy(sigma->0) = -91.31411853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3983592E-02 (-0.1913651E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0624040 magnetization
Broyden mixing:
rms(total) = 0.47447E-02 rms(broyden)= 0.47402E-02
rms(prec ) = 0.89537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8335
4.1375 2.4744 2.2232 1.5119 0.9576 1.0572 1.1531 1.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3050.55359928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84671845
PAW double counting = 5928.38666208 -5866.94488818
entropy T*S EENTRO = 0.01500196
eigenvalues EBANDS = -567.40915963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31310535 eV
energy without entropy = -91.32810732 energy(sigma->0) = -91.31810601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3492457E-02 (-0.7337858E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0634696 magnetization
Broyden mixing:
rms(total) = 0.29446E-02 rms(broyden)= 0.29426E-02
rms(prec ) = 0.51511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9359
5.5581 2.6468 2.4313 1.6005 1.0960 1.0960 0.9073 1.0436 1.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3050.89729143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83856764
PAW double counting = 5929.38139343 -5867.93812395
entropy T*S EENTRO = 0.01498667
eigenvalues EBANDS = -567.06228940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31659781 eV
energy without entropy = -91.33158448 energy(sigma->0) = -91.32159337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1163156E-02 (-0.1772729E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0627083 magnetization
Broyden mixing:
rms(total) = 0.26654E-02 rms(broyden)= 0.26646E-02
rms(prec ) = 0.40416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9072
5.8467 2.6864 2.3424 1.8016 0.9557 0.9557 1.1184 1.1184 1.1233 1.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3051.17262751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84724732
PAW double counting = 5932.95481262 -5871.51428584
entropy T*S EENTRO = 0.01498636
eigenvalues EBANDS = -566.79405316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31776097 eV
energy without entropy = -91.33274733 energy(sigma->0) = -91.32275642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1108807E-02 (-0.2258464E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0631629 magnetization
Broyden mixing:
rms(total) = 0.15263E-02 rms(broyden)= 0.15245E-02
rms(prec ) = 0.23981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0054
6.8542 3.1970 2.5163 1.9837 1.3299 1.1533 1.1533 0.9576 0.9576 0.9785
0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3051.06401013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83697861
PAW double counting = 5928.03444631 -5866.59194856
entropy T*S EENTRO = 0.01497307
eigenvalues EBANDS = -566.89546831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31886977 eV
energy without entropy = -91.33384285 energy(sigma->0) = -91.32386080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.4866045E-03 (-0.4359951E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0631895 magnetization
Broyden mixing:
rms(total) = 0.13569E-02 rms(broyden)= 0.13568E-02
rms(prec ) = 0.18055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9496
6.9669 3.2557 2.4463 2.2317 1.4685 1.1255 1.1255 0.9075 0.9728 0.9728
0.9610 0.9610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3051.04685637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83542900
PAW double counting = 5928.33306531 -5866.89065321
entropy T*S EENTRO = 0.01496898
eigenvalues EBANDS = -566.91146932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31935638 eV
energy without entropy = -91.33432536 energy(sigma->0) = -91.32434604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1822032E-03 (-0.4283963E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0633934 magnetization
Broyden mixing:
rms(total) = 0.11046E-02 rms(broyden)= 0.11039E-02
rms(prec ) = 0.14134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0307
7.2340 3.9793 2.4595 2.4595 1.6867 1.1802 1.1802 1.1646 1.1646 0.9426
0.9426 1.0023 1.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3050.99506081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83258313
PAW double counting = 5927.13595728 -5865.69297292
entropy T*S EENTRO = 0.01496946
eigenvalues EBANDS = -566.96117396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31953858 eV
energy without entropy = -91.33450804 energy(sigma->0) = -91.32452840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1399994E-03 (-0.2247899E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0631140 magnetization
Broyden mixing:
rms(total) = 0.27476E-03 rms(broyden)= 0.27410E-03
rms(prec ) = 0.39557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0126
7.5886 4.2983 2.6839 2.3736 1.8632 1.0010 1.0010 1.1762 1.1762 1.1043
1.1043 0.9545 0.9253 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3051.02605535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83499419
PAW double counting = 5928.54335117 -5867.10109083
entropy T*S EENTRO = 0.01497254
eigenvalues EBANDS = -566.93200954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31967858 eV
energy without entropy = -91.33465112 energy(sigma->0) = -91.32466943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2656652E-04 (-0.5486874E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0630276 magnetization
Broyden mixing:
rms(total) = 0.21565E-03 rms(broyden)= 0.21549E-03
rms(prec ) = 0.30224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0199
7.6754 4.5935 2.6273 2.6273 1.8831 1.2897 1.2897 0.9923 0.9923 1.1519
1.1519 1.2185 0.9441 0.9309 0.9309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3051.02990087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83538578
PAW double counting = 5928.65708354 -5867.21481300
entropy T*S EENTRO = 0.01497196
eigenvalues EBANDS = -566.92859180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31970515 eV
energy without entropy = -91.33467711 energy(sigma->0) = -91.32469580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.2473499E-04 (-0.3444874E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0630438 magnetization
Broyden mixing:
rms(total) = 0.11326E-03 rms(broyden)= 0.11313E-03
rms(prec ) = 0.16317E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0397
7.9363 4.8264 2.8982 2.6476 2.1773 1.8104 1.0107 1.0107 1.1723 1.1723
1.1078 1.1078 0.9540 0.9540 0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3051.01640612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83476044
PAW double counting = 5928.20991447 -5866.76753655
entropy T*S EENTRO = 0.01497065
eigenvalues EBANDS = -566.94159201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31972988 eV
energy without entropy = -91.33470053 energy(sigma->0) = -91.32472010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.7276949E-05 (-0.1309729E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0630438 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.71100805
-Hartree energ DENC = -3051.01997802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83495730
PAW double counting = 5928.31779636 -5866.87546024
entropy T*S EENTRO = 0.01497082
eigenvalues EBANDS = -566.93818263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31973716 eV
energy without entropy = -91.33470798 energy(sigma->0) = -91.32472743
--------------------------------------------------------------------------------------------------------
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 -79.6839 2 -79.7316 3 -79.6651 4 -79.8187 5 -93.1177
6 -93.1260 7 -93.1038 8 -93.2244 9 -39.6816 10 -39.6691
11 -39.6953 12 -39.6311 13 -39.6301 14 -39.6226 15 -40.3714
16 -39.6983 17 -39.7295 18 -40.3809
E-fermi : -5.7295 XC(G=0): -2.5977 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3546 2.00000
2 -23.8451 2.00000
3 -23.7845 2.00000
4 -23.2512 2.00000
5 -14.2996 2.00000
6 -13.0740 2.00000
7 -13.0331 2.00000
8 -11.0575 2.00000
9 -10.3163 2.00000
10 -9.6865 2.00000
11 -9.4152 2.00000
12 -9.2147 2.00000
13 -9.1505 2.00000
14 -9.0078 2.00000
15 -8.8028 2.00000
16 -8.4781 2.00000
17 -8.1507 2.00000
18 -7.7114 2.00000
19 -7.5927 2.00000
20 -7.1551 2.00000
21 -6.9305 2.00000
22 -6.8431 2.00000
23 -6.2404 2.00181
24 -6.1683 2.00813
25 -5.8908 1.98328
26 0.1917 0.00000
27 0.3893 0.00000
28 0.5000 0.00000
29 0.5913 0.00000
30 0.7403 0.00000
31 1.2949 0.00000
32 1.4319 0.00000
33 1.4956 0.00000
34 1.5273 0.00000
35 1.7579 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3551 2.00000
2 -23.8455 2.00000
3 -23.7850 2.00000
4 -23.2518 2.00000
5 -14.2998 2.00000
6 -13.0744 2.00000
7 -13.0334 2.00000
8 -11.0581 2.00000
9 -10.3147 2.00000
10 -9.6886 2.00000
11 -9.4148 2.00000
12 -9.2162 2.00000
13 -9.1511 2.00000
14 -9.0083 2.00000
15 -8.8027 2.00000
16 -8.4787 2.00000
17 -8.1512 2.00000
18 -7.7122 2.00000
19 -7.5937 2.00000
20 -7.1565 2.00000
21 -6.9316 2.00000
22 -6.8441 2.00000
23 -6.2400 2.00183
24 -6.1648 2.00868
25 -5.8988 2.00197
26 0.3217 0.00000
27 0.3347 0.00000
28 0.5709 0.00000
29 0.6773 0.00000
30 0.7258 0.00000
31 0.9235 0.00000
32 1.4574 0.00000
33 1.4721 0.00000
34 1.6672 0.00000
35 1.7419 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3550 2.00000
2 -23.8457 2.00000
3 -23.7849 2.00000
4 -23.2517 2.00000
5 -14.2992 2.00000
6 -13.0759 2.00000
7 -13.0335 2.00000
8 -11.0567 2.00000
9 -10.2953 2.00000
10 -9.6626 2.00000
11 -9.4965 2.00000
12 -9.2724 2.00000
13 -9.1660 2.00000
14 -8.9530 2.00000
15 -8.7177 2.00000
16 -8.4785 2.00000
17 -8.1772 2.00000
18 -7.7121 2.00000
19 -7.5930 2.00000
20 -7.1556 2.00000
21 -6.9290 2.00000
22 -6.8595 2.00000
23 -6.2429 2.00171
24 -6.1685 2.00810
25 -5.8875 1.97497
26 0.2746 0.00000
27 0.4843 0.00000
28 0.5199 0.00000
29 0.6023 0.00000
30 0.9389 0.00000
31 1.1045 0.00000
32 1.2713 0.00000
33 1.3496 0.00000
34 1.5469 0.00000
35 1.7370 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3550 2.00000
2 -23.8455 2.00000
3 -23.7851 2.00000
4 -23.2517 2.00000
5 -14.2998 2.00000
6 -13.0743 2.00000
7 -13.0333 2.00000
8 -11.0581 2.00000
9 -10.3164 2.00000
10 -9.6869 2.00000
11 -9.4155 2.00000
12 -9.2153 2.00000
13 -9.1515 2.00000
14 -9.0086 2.00000
15 -8.8031 2.00000
16 -8.4777 2.00000
17 -8.1517 2.00000
18 -7.7120 2.00000
19 -7.5936 2.00000
20 -7.1564 2.00000
21 -6.9298 2.00000
22 -6.8441 2.00000
23 -6.2413 2.00177
24 -6.1695 2.00795
25 -5.8927 1.98808
26 0.3159 0.00000
27 0.4409 0.00000
28 0.4899 0.00000
29 0.6098 0.00000
30 0.7529 0.00000
31 0.8415 0.00000
32 1.3101 0.00000
33 1.6510 0.00000
34 1.6710 0.00000
35 1.7742 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3549 2.00000
2 -23.8456 2.00000
3 -23.7850 2.00000
4 -23.2517 2.00000
5 -14.2992 2.00000
6 -13.0761 2.00000
7 -13.0334 2.00000
8 -11.0567 2.00000
9 -10.2935 2.00000
10 -9.6643 2.00000
11 -9.4959 2.00000
12 -9.2728 2.00000
13 -9.1664 2.00000
14 -8.9530 2.00000
15 -8.7173 2.00000
16 -8.4786 2.00000
17 -8.1771 2.00000
18 -7.7122 2.00000
19 -7.5930 2.00000
20 -7.1557 2.00000
21 -6.9292 2.00000
22 -6.8596 2.00000
23 -6.2423 2.00173
24 -6.1639 2.00883
25 -5.8950 1.99339
26 0.3470 0.00000
27 0.5317 0.00000
28 0.5849 0.00000
29 0.6305 0.00000
30 0.9329 0.00000
31 1.0415 0.00000
32 1.2130 0.00000
33 1.3651 0.00000
34 1.4779 0.00000
35 1.5125 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3550 2.00000
2 -23.8455 2.00000
3 -23.7850 2.00000
4 -23.2517 2.00000
5 -14.2992 2.00000
6 -13.0760 2.00000
7 -13.0334 2.00000
8 -11.0567 2.00000
9 -10.2951 2.00000
10 -9.6626 2.00000
11 -9.4964 2.00000
12 -9.2723 2.00000
13 -9.1668 2.00000
14 -8.9531 2.00000
15 -8.7176 2.00000
16 -8.4775 2.00000
17 -8.1777 2.00000
18 -7.7122 2.00000
19 -7.5930 2.00000
20 -7.1557 2.00000
21 -6.9275 2.00000
22 -6.8595 2.00000
23 -6.2434 2.00169
24 -6.1686 2.00809
25 -5.8887 1.97794
26 0.3814 0.00000
27 0.4358 0.00000
28 0.5833 0.00000
29 0.6493 0.00000
30 0.8995 0.00000
31 1.0188 0.00000
32 1.2098 0.00000
33 1.3673 0.00000
34 1.4915 0.00000
35 1.6694 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3550 2.00000
2 -23.8454 2.00000
3 -23.7850 2.00000
4 -23.2518 2.00000
5 -14.2998 2.00000
6 -13.0744 2.00000
7 -13.0334 2.00000
8 -11.0581 2.00000
9 -10.3145 2.00000
10 -9.6884 2.00000
11 -9.4149 2.00000
12 -9.2161 2.00000
13 -9.1517 2.00000
14 -9.0085 2.00000
15 -8.8027 2.00000
16 -8.4776 2.00000
17 -8.1516 2.00000
18 -7.7122 2.00000
19 -7.5937 2.00000
20 -7.1567 2.00000
21 -6.9304 2.00000
22 -6.8439 2.00000
23 -6.2400 2.00182
24 -6.1652 2.00861
25 -5.9000 2.00460
26 0.3048 0.00000
27 0.4004 0.00000
28 0.5325 0.00000
29 0.7011 0.00000
30 0.8605 0.00000
31 1.0208 0.00000
32 1.1938 0.00000
33 1.4484 0.00000
34 1.5705 0.00000
35 1.7763 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3546 2.00000
2 -23.8452 2.00000
3 -23.7846 2.00000
4 -23.2514 2.00000
5 -14.2990 2.00000
6 -13.0759 2.00000
7 -13.0332 2.00000
8 -11.0562 2.00000
9 -10.2930 2.00000
10 -9.6639 2.00000
11 -9.4954 2.00000
12 -9.2724 2.00000
13 -9.1667 2.00000
14 -8.9526 2.00000
15 -8.7170 2.00000
16 -8.4772 2.00000
17 -8.1774 2.00000
18 -7.7116 2.00000
19 -7.5926 2.00000
20 -7.1553 2.00000
21 -6.9277 2.00000
22 -6.8586 2.00000
23 -6.2421 2.00174
24 -6.1637 2.00885
25 -5.8954 1.99444
26 0.3714 0.00000
27 0.5318 0.00000
28 0.5586 0.00000
29 0.6485 0.00000
30 1.0062 0.00000
31 1.1606 0.00000
32 1.2083 0.00000
33 1.3422 0.00000
34 1.5283 0.00000
35 1.6035 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.761 -0.041 -0.021 0.003 0.052 0.026 -0.004
-16.761 20.566 0.052 0.027 -0.004 -0.066 -0.034 0.005
-0.041 0.052 -10.245 0.013 -0.037 12.655 -0.018 0.049
-0.021 0.027 0.013 -10.254 0.066 -0.018 12.667 -0.088
0.003 -0.004 -0.037 0.066 -10.341 0.049 -0.088 12.783
0.052 -0.066 12.655 -0.018 0.049 -15.550 0.024 -0.066
0.026 -0.034 -0.018 12.667 -0.088 0.024 -15.566 0.119
-0.004 0.005 0.049 -0.088 12.783 -0.066 0.119 -15.723
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.145 0.073 -0.013 0.059 0.029 -0.005
0.578 0.141 0.133 0.068 -0.009 0.027 0.013 -0.002
0.145 0.133 2.268 -0.029 0.072 0.279 -0.018 0.050
0.073 0.068 -0.029 2.306 -0.130 -0.018 0.295 -0.090
-0.013 -0.009 0.072 -0.130 2.463 0.050 -0.090 0.411
0.059 0.027 0.279 -0.018 0.050 0.038 -0.005 0.014
0.029 0.013 -0.018 0.295 -0.090 -0.005 0.044 -0.025
-0.005 -0.002 0.050 -0.090 0.411 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 78.16661 1256.87671 -251.33444 -79.25036 -64.08120 -733.63067
Hartree 788.10901 1704.30997 558.60396 -58.70465 -41.92506 -474.28659
E(xc) -204.65106 -204.06351 -204.73278 -0.05354 -0.09400 -0.62232
Local -1446.82867 -3521.34352 -892.50397 136.80537 102.07518 1183.49296
n-local 15.14191 14.33221 15.22077 0.17651 0.25280 0.15987
augment 7.64501 7.02264 7.88384 0.02938 0.05176 0.80503
Kinetic 752.10187 733.47414 755.83307 0.58714 3.39842 24.31506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7822687 -1.8582940 -3.4964954 -0.4101579 -0.3220897 0.2333502
in kB -4.4576879 -2.9773165 -5.6020056 -0.6571457 -0.5160449 0.3738683
external PRESSURE = -4.3456700 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.190E+03 0.583E+02 0.367E+02 -.206E+03 -.670E+02 -.997E+00 0.167E+02 0.851E+01 0.901E-04 -.204E-03 0.101E-03
-.116E+03 -.408E+02 0.168E+03 0.117E+03 0.419E+02 -.186E+03 -.829E+00 -.101E+01 0.186E+02 0.276E-03 0.181E-03 -.311E-03
0.713E+02 0.547E+02 -.189E+03 -.664E+02 -.598E+02 0.208E+03 -.485E+01 0.464E+01 -.184E+02 -.170E-03 -.401E-04 0.580E-03
0.960E+02 -.160E+03 0.234E+02 -.109E+03 0.170E+03 -.326E+02 0.128E+02 -.103E+02 0.896E+01 0.103E-03 0.181E-03 0.256E-03
0.114E+03 0.141E+03 -.287E+02 -.117E+03 -.144E+03 0.286E+02 0.211E+01 0.244E+01 0.247E+00 -.283E-03 0.158E-03 0.429E-03
-.170E+03 0.786E+02 0.417E+02 0.173E+03 -.795E+02 -.414E+02 -.325E+01 0.715E+00 -.170E+00 0.233E-03 0.233E-03 -.126E-03
0.111E+03 -.924E+02 -.128E+03 -.113E+03 0.931E+02 0.131E+03 0.183E+01 -.760E+00 -.262E+01 -.114E-03 -.411E-03 0.503E-03
-.800E+02 -.153E+03 0.572E+02 0.825E+02 0.156E+03 -.582E+02 -.253E+01 -.279E+01 0.852E+00 0.394E-03 0.331E-04 -.253E-03
0.765E+01 0.401E+02 -.334E+02 -.753E+01 -.425E+02 0.355E+02 -.135E+00 0.243E+01 -.211E+01 -.361E-04 -.300E-04 0.277E-04
0.460E+02 0.173E+02 0.245E+02 -.485E+02 -.175E+02 -.264E+02 0.251E+01 0.197E+00 0.192E+01 -.327E-04 -.119E-04 0.330E-04
-.300E+02 0.259E+02 0.390E+02 0.312E+02 -.274E+02 -.416E+02 -.121E+01 0.153E+01 0.256E+01 0.284E-04 -.145E-04 -.374E-04
-.462E+02 0.696E+01 -.279E+02 0.483E+02 -.681E+01 0.302E+02 -.212E+01 -.173E+00 -.232E+01 0.407E-04 0.193E-04 0.288E-04
0.515E+02 -.138E+02 -.995E+01 -.546E+02 0.142E+02 0.965E+01 0.316E+01 -.359E+00 0.113E+00 -.154E-04 -.183E-04 0.709E-04
-.399E+01 -.243E+02 -.489E+02 0.517E+01 0.256E+02 0.516E+02 -.105E+01 -.118E+01 -.277E+01 -.134E-04 0.191E-05 0.387E-04
0.528E+01 -.121E+02 0.287E+02 -.429E+01 0.137E+02 -.330E+02 -.105E+01 -.169E+01 0.452E+01 0.289E-04 -.379E-05 0.611E-04
-.114E+01 -.316E+02 0.433E+02 0.543E+00 0.332E+02 -.459E+02 0.437E+00 -.160E+01 0.274E+01 0.394E-04 0.340E-04 -.264E-04
-.395E+02 -.321E+02 -.192E+02 0.417E+02 0.335E+02 0.210E+02 -.217E+01 -.142E+01 -.179E+01 -.615E-05 0.153E-04 -.106E-04
0.158E+02 -.370E+01 -.127E+02 -.169E+02 0.209E+01 0.170E+02 0.108E+01 0.173E+01 -.451E+01 0.475E-04 0.430E-04 -.212E-04
-----------------------------------------------------------------------------------------------
-.375E+01 -.918E+01 -.143E+02 0.213E-13 0.360E-13 -.959E-13 0.374E+01 0.916E+01 0.143E+02 0.610E-03 0.166E-03 0.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71378 2.14369 4.94888 0.200711 -0.069356 -0.105337
5.58347 4.50762 4.01548 0.063833 0.169812 -0.008511
3.28622 3.56763 6.74432 0.080501 -0.442360 -0.116541
3.67709 5.85260 5.37811 0.175712 0.209390 -0.242088
3.36223 2.16869 5.86813 -0.117510 0.177116 0.217718
6.02817 2.99210 4.44465 0.003241 -0.185269 0.082450
2.96301 5.17028 6.68348 -0.253390 -0.062751 0.352506
5.07170 5.99201 4.50403 -0.038869 -0.055554 -0.134150
3.42096 1.04658 6.83703 -0.013028 -0.030305 0.003723
2.18040 2.07934 4.96793 -0.024645 -0.018641 -0.002699
6.58532 2.28986 3.26138 -0.025927 0.049881 -0.023211
7.02793 3.07599 5.54718 -0.005056 -0.016893 0.024073
1.48919 5.34962 6.60946 -0.007607 0.108634 -0.185064
3.46528 5.73565 7.96262 0.136404 0.128272 -0.060525
3.23030 8.80590 4.12464 -0.065142 -0.043918 0.244125
4.84921 6.74730 3.23983 -0.158228 0.022297 0.183867
6.09967 6.65656 5.35533 0.008522 -0.059233 0.018707
3.06694 8.54378 4.81811 0.040477 0.118877 -0.249045
-----------------------------------------------------------------------------------
total drift: -0.007947 -0.012791 -0.006089
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3197371586 eV
energy without entropy= -91.3347079783 energy(sigma->0) = -91.32472743
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.219
2 1.236 2.977 0.005 4.218
3 1.237 2.973 0.005 4.215
4 1.235 2.974 0.005 4.214
5 0.673 0.957 0.306 1.936
6 0.672 0.960 0.309 1.940
7 0.673 0.965 0.313 1.951
8 0.671 0.950 0.301 1.922
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 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.155 0.001 0.000 0.157
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.385
User time (sec): 156.589
System time (sec): 0.796
Elapsed time (sec): 157.753
Maximum memory used (kb): 891696.
Average memory used (kb): N/A
Minor page faults: 124368
Major page faults: 0
Voluntary context switches: 4376