./iterations/neb0_image08_iter223_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:54:16
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 0.226 0.493- 5 1.64 6 1.64
2 0.592 0.457 0.417- 6 1.64 8 1.64
3 0.313 0.349 0.677- 7 1.65 5 1.65
4 0.375 0.570 0.535- 8 1.64 7 1.64
5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.613 0.298 0.451- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.670- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.449- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.332 0.097 0.661- 5 1.48
10 0.219 0.217 0.478- 5 1.49
11 0.663 0.230 0.328- 6 1.49
12 0.710 0.286 0.564- 6 1.49
13 0.157 0.552 0.660- 7 1.49
14 0.365 0.568 0.792- 7 1.49
15 0.312 0.907 0.473- 18 0.75
16 0.472 0.655 0.318- 8 1.48
17 0.601 0.686 0.528- 8 1.49
18 0.271 0.845 0.461- 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)
0.471781490 0.225571830 0.493148230
0.591827490 0.456790040 0.416739450
0.313495150 0.349031120 0.676726100
0.374938960 0.570159130 0.534698310
0.330710320 0.219149990 0.576586580
0.613257040 0.297609300 0.450968880
0.300414790 0.513145720 0.669603940
0.511893980 0.596888040 0.448640460
0.331685690 0.097195220 0.661198060
0.219080270 0.216888170 0.478144860
0.663210530 0.230249860 0.328411080
0.709799420 0.286120860 0.564173290
0.157297550 0.552275680 0.659792600
0.365221860 0.568463610 0.791759700
0.312194340 0.906672220 0.472882510
0.471746210 0.655429760 0.318451880
0.600715720 0.686266230 0.527676010
0.270815440 0.844611110 0.461455790
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)
0.47178149 0.22557183 0.49314823
0.59182749 0.45679004 0.41673945
0.31349515 0.34903112 0.67672610
0.37493896 0.57015913 0.53469831
0.33071032 0.21914999 0.57658658
0.61325704 0.29760930 0.45096888
0.30041479 0.51314572 0.66960394
0.51189398 0.59688804 0.44864046
0.33168569 0.09719522 0.66119806
0.21908027 0.21688817 0.47814486
0.66321053 0.23024986 0.32841108
0.70979942 0.28612086 0.56417329
0.15729755 0.55227568 0.65979260
0.36522186 0.56846361 0.79175970
0.31219434 0.90667222 0.47288251
0.47174621 0.65542976 0.31845188
0.60071572 0.68626623 0.52767601
0.27081544 0.84461111 0.46145579
position of ions in cartesian coordinates (Angst):
4.71781490 2.25571830 4.93148230
5.91827490 4.56790040 4.16739450
3.13495150 3.49031120 6.76726100
3.74938960 5.70159130 5.34698310
3.30710320 2.19149990 5.76586580
6.13257040 2.97609300 4.50968880
3.00414790 5.13145720 6.69603940
5.11893980 5.96888040 4.48640460
3.31685690 0.97195220 6.61198060
2.19080270 2.16888170 4.78144860
6.63210530 2.30249860 3.28411080
7.09799420 2.86120860 5.64173290
1.57297550 5.52275680 6.59792600
3.65221860 5.68463610 7.91759700
3.12194340 9.06672220 4.72882510
4.71746210 6.55429760 3.18451880
6.00715720 6.86266230 5.27676010
2.70815440 8.44611110 4.61455790
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1344
Maximum index for augmentation-charges 4059 (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) : 0.3738272E+03 (-0.1428104E+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 = 1069.40732896
-Hartree energ DENC = -2860.79680787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05831094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00732803
eigenvalues EBANDS = -267.57373404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.82724401 eV
energy without entropy = 373.81991597 energy(sigma->0) = 373.82480133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3711717E+03 (-0.3594657E+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 = 1069.40732896
-Hartree energ DENC = -2860.79680787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05831094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00687389
eigenvalues EBANDS = -638.74494908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.65557482 eV
energy without entropy = 2.64870093 energy(sigma->0) = 2.65328353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9932586E+02 (-0.9902274E+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 = 1069.40732896
-Hartree energ DENC = -2860.79680787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05831094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01433553
eigenvalues EBANDS = -738.07826786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67028232 eV
energy without entropy = -96.68461785 energy(sigma->0) = -96.67506083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4575408E+01 (-0.4563401E+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 = 1069.40732896
-Hartree energ DENC = -2860.79680787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05831094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01756383
eigenvalues EBANDS = -742.65690418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24569033 eV
energy without entropy = -101.26325416 energy(sigma->0) = -101.25154494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9060261E-01 (-0.9055258E-01)
number of electron 49.9999906 magnetization
augmentation part 2.7024511 magnetization
Broyden mixing:
rms(total) = 0.22704E+01 rms(broyden)= 0.22696E+01
rms(prec ) = 0.27737E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -2860.79680787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05831094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01725422
eigenvalues EBANDS = -742.74719717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33629294 eV
energy without entropy = -101.35354715 energy(sigma->0) = -101.34204434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8679919E+01 (-0.3096900E+01)
number of electron 49.9999922 magnetization
augmentation part 2.1336973 magnetization
Broyden mixing:
rms(total) = 0.11878E+01 rms(broyden)= 0.11875E+01
rms(prec ) = 0.13200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1904
1.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -2962.77114394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90258354
PAW double counting = 3157.32453707 -3095.71932397
entropy T*S EENTRO = 0.01940613
eigenvalues EBANDS = -637.45491318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65637420 eV
energy without entropy = -92.67578033 energy(sigma->0) = -92.66284291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8649722E+00 (-0.1722647E+00)
number of electron 49.9999925 magnetization
augmentation part 2.0479596 magnetization
Broyden mixing:
rms(total) = 0.47958E+00 rms(broyden)= 0.47951E+00
rms(prec ) = 0.58284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
1.1157 1.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -2989.17039966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08742165
PAW double counting = 4871.79868609 -4810.32060605
entropy T*S EENTRO = 0.01655273
eigenvalues EBANDS = -612.24553692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79140200 eV
energy without entropy = -91.80795473 energy(sigma->0) = -91.79691958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3748361E+00 (-0.5453014E-01)
number of electron 49.9999924 magnetization
augmentation part 2.0666054 magnetization
Broyden mixing:
rms(total) = 0.16115E+00 rms(broyden)= 0.16114E+00
rms(prec ) = 0.21952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1909 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -3004.74651927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39504420
PAW double counting = 5646.77406755 -5585.30838830
entropy T*S EENTRO = 0.01454344
eigenvalues EBANDS = -597.58779372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41656595 eV
energy without entropy = -91.43110939 energy(sigma->0) = -91.42141377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7952336E-01 (-0.1307311E-01)
number of electron 49.9999924 magnetization
augmentation part 2.0689144 magnetization
Broyden mixing:
rms(total) = 0.41859E-01 rms(broyden)= 0.41838E-01
rms(prec ) = 0.84065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5783
2.4405 1.0983 1.0983 1.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -3020.31575437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39138140
PAW double counting = 5943.22350252 -5881.81065603
entropy T*S EENTRO = 0.01441504
eigenvalues EBANDS = -582.88241130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33704259 eV
energy without entropy = -91.35145763 energy(sigma->0) = -91.34184760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7921221E-02 (-0.4439810E-02)
number of electron 49.9999924 magnetization
augmentation part 2.0583488 magnetization
Broyden mixing:
rms(total) = 0.30048E-01 rms(broyden)= 0.30037E-01
rms(prec ) = 0.52326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
2.4972 2.4972 0.9527 1.1653 1.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -3030.15550817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78216029
PAW double counting = 5957.66935430 -5896.27156103
entropy T*S EENTRO = 0.01479234
eigenvalues EBANDS = -573.41083926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32912137 eV
energy without entropy = -91.34391371 energy(sigma->0) = -91.33405215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4848613E-02 (-0.1327896E-02)
number of electron 49.9999924 magnetization
augmentation part 2.0658429 magnetization
Broyden mixing:
rms(total) = 0.14535E-01 rms(broyden)= 0.14526E-01
rms(prec ) = 0.29314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6771
2.8469 1.9864 1.9864 0.9413 1.1507 1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -3031.27379645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68305269
PAW double counting = 5875.26615486 -5813.82049880
entropy T*S EENTRO = 0.01477083
eigenvalues EBANDS = -572.24613326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33396998 eV
energy without entropy = -91.34874081 energy(sigma->0) = -91.33889359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2956686E-02 (-0.2719710E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0661204 magnetization
Broyden mixing:
rms(total) = 0.11150E-01 rms(broyden)= 0.11150E-01
rms(prec ) = 0.18978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8093
3.7054 2.5004 2.1602 1.1652 1.1652 0.9375 1.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -3034.24645151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78501638
PAW double counting = 5895.36928136 -5833.92172834
entropy T*S EENTRO = 0.01477442
eigenvalues EBANDS = -569.38029911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33692667 eV
energy without entropy = -91.35170108 energy(sigma->0) = -91.34185147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3717179E-02 (-0.2437756E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0623961 magnetization
Broyden mixing:
rms(total) = 0.52528E-02 rms(broyden)= 0.52471E-02
rms(prec ) = 0.91424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8622
4.3589 2.5177 2.2130 1.5199 0.9664 1.0220 1.1500 1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -3036.11157839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81592880
PAW double counting = 5901.24996601 -5839.80677753
entropy T*S EENTRO = 0.01484955
eigenvalues EBANDS = -567.54551243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34064385 eV
energy without entropy = -91.35549339 energy(sigma->0) = -91.34559369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3180965E-02 (-0.7616340E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0638887 magnetization
Broyden mixing:
rms(total) = 0.25337E-02 rms(broyden)= 0.25313E-02
rms(prec ) = 0.46814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9682
5.7473 2.7268 2.3182 1.7377 1.0961 1.0961 0.9302 1.0307 1.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -3036.31293874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80030579
PAW double counting = 5898.75892362 -5837.31263966
entropy T*S EENTRO = 0.01487017
eigenvalues EBANDS = -567.33482614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34382481 eV
energy without entropy = -91.35869498 energy(sigma->0) = -91.34878153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1256986E-02 (-0.1414035E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0634467 magnetization
Broyden mixing:
rms(total) = 0.20216E-02 rms(broyden)= 0.20213E-02
rms(prec ) = 0.33379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9248
5.9687 2.7387 2.1119 2.0246 0.9451 0.9451 1.1397 1.1397 1.1174 1.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -3036.52965876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80605140
PAW double counting = 5901.20646041 -5839.76256009
entropy T*S EENTRO = 0.01487336
eigenvalues EBANDS = -567.12272828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34508180 eV
energy without entropy = -91.35995515 energy(sigma->0) = -91.35003958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1089497E-02 (-0.1691236E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0637600 magnetization
Broyden mixing:
rms(total) = 0.12465E-02 rms(broyden)= 0.12451E-02
rms(prec ) = 0.20257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0130
6.8079 3.2292 2.5585 2.0237 1.2594 1.1660 1.1660 0.9258 0.9258 1.0403
1.0403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -3036.44818139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79820569
PAW double counting = 5897.33722078 -5835.89164154
entropy T*S EENTRO = 0.01485105
eigenvalues EBANDS = -567.19910604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34617129 eV
energy without entropy = -91.36102234 energy(sigma->0) = -91.35112164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3987676E-03 (-0.3287865E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0637765 magnetization
Broyden mixing:
rms(total) = 0.11904E-02 rms(broyden)= 0.11903E-02
rms(prec ) = 0.15971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0468
7.1545 3.6016 2.5958 2.1415 1.8378 1.0693 1.0693 1.1449 1.1449 0.9502
0.9502 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -3036.46653344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79859019
PAW double counting = 5898.24056211 -5836.79526407
entropy T*S EENTRO = 0.01485523
eigenvalues EBANDS = -567.18126024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34657006 eV
energy without entropy = -91.36142529 energy(sigma->0) = -91.35152180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2080490E-03 (-0.3844311E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0636953 magnetization
Broyden mixing:
rms(total) = 0.55084E-03 rms(broyden)= 0.55005E-03
rms(prec ) = 0.72647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0980
7.4174 4.2927 2.5894 2.5894 1.7939 1.0710 1.0710 1.1576 1.1576 1.2736
0.9467 0.9566 0.9566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -3036.44085382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79777991
PAW double counting = 5897.56734332 -5836.12191293
entropy T*S EENTRO = 0.01486639
eigenvalues EBANDS = -567.20648113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34677811 eV
energy without entropy = -91.36164450 energy(sigma->0) = -91.35173357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8277522E-04 (-0.7998235E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0636381 magnetization
Broyden mixing:
rms(total) = 0.25600E-03 rms(broyden)= 0.25590E-03
rms(prec ) = 0.34902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0981
7.7663 4.5033 2.6883 2.5033 1.8314 1.8314 1.0659 1.0659 1.1510 1.1510
0.9621 0.9621 0.9453 0.9453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -3036.43190039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79747283
PAW double counting = 5897.73255776 -5836.28725098
entropy T*S EENTRO = 0.01486358
eigenvalues EBANDS = -567.21508383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34686088 eV
energy without entropy = -91.36172446 energy(sigma->0) = -91.35181541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.2489555E-04 (-0.4290960E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0635567 magnetization
Broyden mixing:
rms(total) = 0.17833E-03 rms(broyden)= 0.17817E-03
rms(prec ) = 0.23309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0673
7.8397 4.6937 2.7464 2.4880 1.8940 1.8000 1.0657 1.0657 1.1635 1.1635
1.1429 1.1429 0.9442 0.9442 0.9144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -3036.44926900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79854841
PAW double counting = 5898.36124383 -5836.91616747
entropy T*S EENTRO = 0.01486244
eigenvalues EBANDS = -567.19858415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34688578 eV
energy without entropy = -91.36174822 energy(sigma->0) = -91.35183993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1004250E-04 (-0.1248994E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0635606 magnetization
Broyden mixing:
rms(total) = 0.10622E-03 rms(broyden)= 0.10619E-03
rms(prec ) = 0.14148E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1123
7.9882 5.0797 3.1327 2.6401 2.2679 1.6840 1.6840 1.0713 1.0713 1.1628
1.1628 1.1291 0.9420 0.9420 0.9194 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -3036.44531043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79837751
PAW double counting = 5898.14663314 -5836.70151240
entropy T*S EENTRO = 0.01486181
eigenvalues EBANDS = -567.20242560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34689582 eV
energy without entropy = -91.36175763 energy(sigma->0) = -91.35184976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.3064743E-05 (-0.7328238E-07)
number of electron 49.9999924 magnetization
augmentation part 2.0635606 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.40732896
-Hartree energ DENC = -3036.44178860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79817348
PAW double counting = 5897.98207174 -5836.53689564
entropy T*S EENTRO = 0.01486179
eigenvalues EBANDS = -567.20580180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34689889 eV
energy without entropy = -91.36176068 energy(sigma->0) = -91.35185282
--------------------------------------------------------------------------------------------------------
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 -79.7258 2 -79.7091 3 -79.7120 4 -79.7760 5 -93.1492
6 -93.1553 7 -93.1837 8 -93.1521 9 -39.6930 10 -39.6540
11 -39.6759 12 -39.6278 13 -39.7108 14 -39.7164 15 -40.4281
16 -39.6764 17 -39.6852 18 -40.4267
E-fermi : -5.7043 XC(G=0): -2.6032 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3318 2.00000
2 -23.8129 2.00000
3 -23.7925 2.00000
4 -23.2588 2.00000
5 -14.3174 2.00000
6 -13.1658 2.00000
7 -13.0139 2.00000
8 -11.1097 2.00000
9 -10.2619 2.00000
10 -9.6081 2.00000
11 -9.3534 2.00000
12 -9.1960 2.00000
13 -9.1398 2.00000
14 -9.0814 2.00000
15 -8.7805 2.00000
16 -8.6060 2.00000
17 -8.1575 2.00000
18 -7.6401 2.00000
19 -7.5736 2.00000
20 -7.2461 2.00000
21 -7.0397 2.00000
22 -6.8912 2.00000
23 -6.1872 2.00336
24 -6.1560 2.00636
25 -5.8671 1.98711
26 0.1634 0.00000
27 0.4017 0.00000
28 0.5265 0.00000
29 0.5566 0.00000
30 0.7284 0.00000
31 1.3024 0.00000
32 1.3832 0.00000
33 1.5039 0.00000
34 1.6050 0.00000
35 1.6820 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3322 2.00000
2 -23.8133 2.00000
3 -23.7929 2.00000
4 -23.2593 2.00000
5 -14.3176 2.00000
6 -13.1663 2.00000
7 -13.0141 2.00000
8 -11.1102 2.00000
9 -10.2602 2.00000
10 -9.6102 2.00000
11 -9.3531 2.00000
12 -9.1977 2.00000
13 -9.1404 2.00000
14 -9.0815 2.00000
15 -8.7806 2.00000
16 -8.6063 2.00000
17 -8.1584 2.00000
18 -7.6416 2.00000
19 -7.5739 2.00000
20 -7.2467 2.00000
21 -7.0402 2.00000
22 -6.8922 2.00000
23 -6.1882 2.00329
24 -6.1545 2.00654
25 -5.8727 2.00021
26 0.2894 0.00000
27 0.3611 0.00000
28 0.5051 0.00000
29 0.7127 0.00000
30 0.7178 0.00000
31 0.9981 0.00000
32 1.3611 0.00000
33 1.5879 0.00000
34 1.6585 0.00000
35 1.6888 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3323 2.00000
2 -23.8133 2.00000
3 -23.7929 2.00000
4 -23.2593 2.00000
5 -14.3170 2.00000
6 -13.1674 2.00000
7 -13.0146 2.00000
8 -11.1095 2.00000
9 -10.2286 2.00000
10 -9.5951 2.00000
11 -9.4602 2.00000
12 -9.2742 2.00000
13 -9.1884 2.00000
14 -8.8936 2.00000
15 -8.7512 2.00000
16 -8.6044 2.00000
17 -8.1870 2.00000
18 -7.6400 2.00000
19 -7.5723 2.00000
20 -7.2466 2.00000
21 -7.0395 2.00000
22 -6.9039 2.00000
23 -6.1911 2.00309
24 -6.1583 2.00608
25 -5.8630 1.97692
26 0.2541 0.00000
27 0.3956 0.00000
28 0.5026 0.00000
29 0.6519 0.00000
30 0.9267 0.00000
31 1.0377 0.00000
32 1.3065 0.00000
33 1.5038 0.00000
34 1.6687 0.00000
35 1.7140 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3322 2.00000
2 -23.8132 2.00000
3 -23.7929 2.00000
4 -23.2595 2.00000
5 -14.3175 2.00000
6 -13.1662 2.00000
7 -13.0141 2.00000
8 -11.1103 2.00000
9 -10.2618 2.00000
10 -9.6088 2.00000
11 -9.3538 2.00000
12 -9.1968 2.00000
13 -9.1402 2.00000
14 -9.0821 2.00000
15 -8.7808 2.00000
16 -8.6054 2.00000
17 -8.1586 2.00000
18 -7.6412 2.00000
19 -7.5743 2.00000
20 -7.2474 2.00000
21 -7.0386 2.00000
22 -6.8922 2.00000
23 -6.1893 2.00322
24 -6.1560 2.00635
25 -5.8694 1.99266
26 0.2513 0.00000
27 0.4503 0.00000
28 0.5387 0.00000
29 0.6550 0.00000
30 0.7524 0.00000
31 0.8154 0.00000
32 1.3525 0.00000
33 1.4454 0.00000
34 1.6748 0.00000
35 1.7459 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3323 2.00000
2 -23.8132 2.00000
3 -23.7929 2.00000
4 -23.2592 2.00000
5 -14.3171 2.00000
6 -13.1674 2.00000
7 -13.0145 2.00000
8 -11.1095 2.00000
9 -10.2266 2.00000
10 -9.5966 2.00000
11 -9.4597 2.00000
12 -9.2744 2.00000
13 -9.1894 2.00000
14 -8.8933 2.00000
15 -8.7510 2.00000
16 -8.6042 2.00000
17 -8.1874 2.00000
18 -7.6405 2.00000
19 -7.5719 2.00000
20 -7.2461 2.00000
21 -7.0396 2.00000
22 -6.9036 2.00000
23 -6.1918 2.00304
24 -6.1558 2.00638
25 -5.8680 1.98932
26 0.3159 0.00000
27 0.4677 0.00000
28 0.5546 0.00000
29 0.6519 0.00000
30 0.9238 0.00000
31 1.0704 0.00000
32 1.2979 0.00000
33 1.4199 0.00000
34 1.4857 0.00000
35 1.6214 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3323 2.00000
2 -23.8133 2.00000
3 -23.7927 2.00000
4 -23.2594 2.00000
5 -14.3171 2.00000
6 -13.1674 2.00000
7 -13.0146 2.00000
8 -11.1094 2.00000
9 -10.2283 2.00000
10 -9.5952 2.00000
11 -9.4602 2.00000
12 -9.2742 2.00000
13 -9.1890 2.00000
14 -8.8937 2.00000
15 -8.7512 2.00000
16 -8.6034 2.00000
17 -8.1875 2.00000
18 -7.6402 2.00000
19 -7.5722 2.00000
20 -7.2468 2.00000
21 -7.0381 2.00000
22 -6.9037 2.00000
23 -6.1924 2.00300
24 -6.1575 2.00617
25 -5.8648 1.98136
26 0.3244 0.00000
27 0.3784 0.00000
28 0.5508 0.00000
29 0.7348 0.00000
30 0.9421 0.00000
31 1.0441 0.00000
32 1.2443 0.00000
33 1.3515 0.00000
34 1.4926 0.00000
35 1.6631 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3322 2.00000
2 -23.8132 2.00000
3 -23.7929 2.00000
4 -23.2592 2.00000
5 -14.3176 2.00000
6 -13.1663 2.00000
7 -13.0140 2.00000
8 -11.1103 2.00000
9 -10.2598 2.00000
10 -9.6105 2.00000
11 -9.3530 2.00000
12 -9.1979 2.00000
13 -9.1404 2.00000
14 -9.0819 2.00000
15 -8.7805 2.00000
16 -8.6053 2.00000
17 -8.1589 2.00000
18 -7.6415 2.00000
19 -7.5740 2.00000
20 -7.2465 2.00000
21 -7.0388 2.00000
22 -6.8921 2.00000
23 -6.1897 2.00319
24 -6.1537 2.00665
25 -5.8745 2.00404
26 0.2825 0.00000
27 0.4115 0.00000
28 0.5364 0.00000
29 0.7143 0.00000
30 0.8895 0.00000
31 1.0292 0.00000
32 1.1840 0.00000
33 1.3860 0.00000
34 1.6235 0.00000
35 1.7428 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3319 2.00000
2 -23.8129 2.00000
3 -23.7925 2.00000
4 -23.2588 2.00000
5 -14.3169 2.00000
6 -13.1672 2.00000
7 -13.0142 2.00000
8 -11.1091 2.00000
9 -10.2261 2.00000
10 -9.5966 2.00000
11 -9.4593 2.00000
12 -9.2739 2.00000
13 -9.1897 2.00000
14 -8.8930 2.00000
15 -8.7508 2.00000
16 -8.6028 2.00000
17 -8.1876 2.00000
18 -7.6398 2.00000
19 -7.5714 2.00000
20 -7.2453 2.00000
21 -7.0378 2.00000
22 -6.9029 2.00000
23 -6.1928 2.00298
24 -6.1546 2.00654
25 -5.8692 1.99212
26 0.3342 0.00000
27 0.4418 0.00000
28 0.5719 0.00000
29 0.6997 0.00000
30 1.0569 0.00000
31 1.2077 0.00000
32 1.2644 0.00000
33 1.4433 0.00000
34 1.4822 0.00000
35 1.5756 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
13.688 -16.772 -0.032 -0.020 0.000 0.040 0.026 -0.000
-16.772 20.580 0.040 0.026 -0.000 -0.051 -0.033 0.000
-0.032 0.040 -10.248 0.011 -0.037 12.659 -0.014 0.050
-0.020 0.026 0.011 -10.254 0.061 -0.014 12.668 -0.082
0.000 -0.000 -0.037 0.061 -10.363 0.050 -0.082 12.812
0.040 -0.051 12.659 -0.014 0.050 -15.557 0.019 -0.067
0.026 -0.033 -0.014 12.668 -0.082 0.019 -15.568 0.110
-0.000 0.000 0.050 -0.082 12.812 -0.067 0.110 -15.763
total augmentation occupancy for first ion, spin component: 1
3.020 0.579 0.110 0.070 -0.002 0.045 0.028 -0.001
0.579 0.140 0.103 0.066 -0.001 0.020 0.013 -0.000
0.110 0.103 2.253 -0.027 0.074 0.270 -0.016 0.051
0.070 0.066 -0.027 2.289 -0.119 -0.016 0.283 -0.083
-0.002 -0.001 0.074 -0.119 2.490 0.051 -0.083 0.428
0.045 0.020 0.270 -0.016 0.051 0.036 -0.005 0.015
0.028 0.013 -0.016 0.283 -0.083 -0.005 0.041 -0.023
-0.001 -0.000 0.051 -0.083 0.428 0.015 -0.023 0.082
------------------------ 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 250.36957 1176.01552 -356.97982 -26.20051 -46.01756 -721.22134
Hartree 919.06123 1637.43217 479.94878 -27.03364 -34.23539 -468.33582
E(xc) -204.46381 -203.97155 -204.87926 0.09878 -0.00967 -0.60590
Local -1744.95293 -3371.66956 -714.96472 56.87417 79.72917 1166.12910
n-local 14.53786 13.99443 15.52334 -0.69982 0.19752 0.86359
augment 7.56456 7.03233 8.00691 -0.00196 0.00809 0.76895
Kinetic 747.35237 730.74447 762.66168 -3.01463 0.12949 22.19859
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9980912 -2.8891321 -3.1500274 0.0223927 -0.1983589 -0.2028318
in kB -4.8034737 -4.6289019 -5.0469025 0.0358771 -0.3178062 -0.3249725
external PRESSURE = -4.8264260 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
-----------------------------------------------------------------------------------------------
-.298E+02 0.176E+03 0.635E+02 0.299E+02 -.189E+03 -.719E+02 -.191E-01 0.130E+02 0.836E+01 0.601E-04 -.688E-04 0.332E-04
-.162E+03 -.528E+02 0.131E+03 0.173E+03 0.566E+02 -.144E+03 -.113E+02 -.379E+01 0.133E+02 0.138E-03 0.137E-03 -.226E-03
0.958E+02 0.618E+02 -.192E+03 -.964E+02 -.686E+02 0.213E+03 0.594E+00 0.681E+01 -.207E+02 -.134E-03 0.317E-04 0.250E-03
0.934E+02 -.147E+03 0.304E+02 -.106E+03 0.153E+03 -.401E+02 0.126E+02 -.619E+01 0.967E+01 0.717E-04 0.129E-03 0.132E-03
0.112E+03 0.141E+03 -.971E+01 -.114E+03 -.143E+03 0.938E+01 0.257E+01 0.252E+01 0.371E+00 -.220E-03 0.477E-04 0.273E-03
-.162E+03 0.893E+02 0.369E+02 0.165E+03 -.909E+02 -.370E+02 -.322E+01 0.154E+01 0.594E-01 0.172E-03 0.314E-03 -.121E-03
0.100E+03 -.979E+02 -.132E+03 -.102E+03 0.998E+02 0.135E+03 0.147E+01 -.188E+01 -.216E+01 -.374E-04 -.151E-03 0.247E-03
-.651E+02 -.157E+03 0.684E+02 0.660E+02 0.160E+03 -.693E+02 -.842E+00 -.322E+01 0.802E+00 0.228E-03 -.107E-03 -.158E-03
0.920E+01 0.418E+02 -.290E+02 -.917E+01 -.444E+02 0.309E+02 -.207E-01 0.264E+01 -.184E+01 -.164E-04 -.204E-04 0.281E-04
0.441E+02 0.154E+02 0.290E+02 -.464E+02 -.155E+02 -.311E+02 0.237E+01 0.589E-01 0.210E+01 -.116E-04 -.269E-05 0.206E-04
-.280E+02 0.263E+02 0.401E+02 0.290E+02 -.278E+02 -.428E+02 -.108E+01 0.146E+01 0.266E+01 0.448E-05 0.493E-05 -.268E-04
-.434E+02 0.127E+02 -.293E+02 0.454E+02 -.129E+02 0.317E+02 -.204E+01 0.241E+00 -.238E+01 0.137E-04 0.199E-04 0.122E-04
0.495E+02 -.193E+02 -.995E+01 -.526E+02 0.201E+02 0.975E+01 0.307E+01 -.845E+00 0.216E+00 0.184E-04 -.107E-04 0.372E-04
-.861E+01 -.242E+02 -.483E+02 0.998E+01 0.254E+02 0.509E+02 -.138E+01 -.117E+01 -.261E+01 -.463E-06 0.286E-05 0.215E-04
-.160E+01 -.154E+02 0.331E+01 0.427E+01 0.194E+02 -.258E+01 -.273E+01 -.409E+01 -.754E+00 0.826E-05 -.279E-04 0.931E-05
0.519E+01 -.287E+02 0.462E+02 -.605E+01 0.300E+02 -.490E+02 0.879E+00 -.126E+01 0.284E+01 0.204E-04 0.472E-05 -.173E-04
-.343E+02 -.375E+02 -.169E+02 0.362E+02 0.395E+02 0.186E+02 -.189E+01 -.191E+01 -.169E+01 -.254E-04 -.412E-05 -.980E-05
0.238E+02 0.735E+01 0.101E+02 -.265E+02 -.114E+02 -.109E+02 0.275E+01 0.412E+01 0.758E+00 0.493E-04 0.318E-04 0.183E-04
-----------------------------------------------------------------------------------------------
-.179E+01 -.801E+01 -.897E+01 -.746E-13 0.977E-13 -.462E-13 0.179E+01 0.801E+01 0.897E+01 0.339E-03 0.331E-03 0.522E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71781 2.25572 4.93148 0.048262 0.031384 -0.011150
5.91827 4.56790 4.16739 -0.067674 0.014362 0.061135
3.13495 3.49031 6.76726 0.021169 0.017819 -0.050401
3.74939 5.70159 5.34698 -0.099616 -0.044317 0.058247
3.30710 2.19150 5.76587 -0.017527 0.008702 0.041437
6.13257 2.97609 4.50969 -0.002061 -0.033485 0.035956
3.00415 5.13146 6.69604 -0.001645 -0.010089 0.005375
5.11894 5.96888 4.48640 0.094726 -0.043145 -0.084481
3.31686 0.97195 6.61198 0.002476 0.008681 0.030935
2.19080 2.16888 4.78145 -0.006414 0.002006 -0.014562
6.63211 2.30250 3.28411 0.002061 0.013374 0.005537
7.09799 2.86121 5.64173 -0.028570 -0.012772 -0.025536
1.57298 5.52276 6.59793 0.002290 -0.023088 0.015012
3.65222 5.68464 7.91760 -0.008362 -0.013279 -0.025489
3.12194 9.06672 4.72883 -0.066010 -0.094774 -0.022689
4.71746 6.55430 3.18452 0.012149 0.060453 -0.009725
6.00716 6.86266 5.27676 0.052570 0.022830 -0.019799
2.70815 8.44611 4.61456 0.062176 0.095338 0.010199
-----------------------------------------------------------------------------------
total drift: -0.003636 0.004522 -0.002185
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3468988874 eV
energy without entropy= -91.3617606798 energy(sigma->0) = -91.35185282
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.980 0.004 4.218
2 1.235 2.976 0.005 4.215
3 1.238 2.966 0.005 4.210
4 1.235 2.978 0.005 4.218
5 0.672 0.955 0.306 1.933
6 0.671 0.953 0.307 1.931
7 0.673 0.955 0.304 1.932
8 0.673 0.957 0.308 1.938
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 0.152
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 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 157.403
User time (sec): 156.539
System time (sec): 0.864
Elapsed time (sec): 157.528
Maximum memory used (kb): 885324.
Average memory used (kb): N/A
Minor page faults: 142141
Major page faults: 0
Voluntary context switches: 2159