./iterations/neb0_image07_iter181_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 04:55:55
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 0.239 0.495- 6 1.64 5 1.64
2 0.599 0.464 0.420- 8 1.64 6 1.65
3 0.304 0.348 0.682- 7 1.65 5 1.65
4 0.353 0.544 0.505- 8 1.65 7 1.65
5 0.333 0.221 0.579- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.303 0.451- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.291 0.510 0.655- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.590 0.437- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.345 0.100 0.663- 5 1.48
10 0.222 0.212 0.480- 5 1.49
11 0.664 0.236 0.328- 6 1.49
12 0.712 0.284 0.563- 6 1.49
13 0.148 0.549 0.656- 7 1.49
14 0.369 0.584 0.758- 7 1.49
15 0.347 0.904 0.498- 18 0.75
16 0.462 0.645 0.304- 8 1.48
17 0.560 0.691 0.526- 8 1.49
18 0.317 0.845 0.533- 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)
0.471721650 0.239143350 0.494555210
0.599039250 0.464072590 0.419602150
0.304397550 0.348211850 0.681923470
0.353298790 0.543794460 0.505481490
0.332530920 0.221465540 0.579303830
0.616161530 0.303207480 0.451200010
0.290909260 0.509957980 0.654763460
0.496038230 0.590498380 0.437092980
0.345386360 0.100103760 0.663088850
0.221863580 0.212410430 0.479666080
0.664357540 0.236362460 0.327631620
0.712351420 0.284022400 0.563001270
0.147668270 0.549177430 0.655918960
0.368836610 0.583748830 0.757945280
0.346665900 0.904265250 0.497602550
0.462180460 0.645473570 0.303552940
0.559655510 0.691469750 0.525897970
0.317023130 0.845132310 0.532829720
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)
0.47172165 0.23914335 0.49455521
0.59903925 0.46407259 0.41960215
0.30439755 0.34821185 0.68192347
0.35329879 0.54379446 0.50548149
0.33253092 0.22146554 0.57930383
0.61616153 0.30320748 0.45120001
0.29090926 0.50995798 0.65476346
0.49603823 0.59049838 0.43709298
0.34538636 0.10010376 0.66308885
0.22186358 0.21241043 0.47966608
0.66435754 0.23636246 0.32763162
0.71235142 0.28402240 0.56300127
0.14766827 0.54917743 0.65591896
0.36883661 0.58374883 0.75794528
0.34666590 0.90426525 0.49760255
0.46218046 0.64547357 0.30355294
0.55965551 0.69146975 0.52589797
0.31702313 0.84513231 0.53282972
position of ions in cartesian coordinates (Angst):
4.71721650 2.39143350 4.94555210
5.99039250 4.64072590 4.19602150
3.04397550 3.48211850 6.81923470
3.53298790 5.43794460 5.05481490
3.32530920 2.21465540 5.79303830
6.16161530 3.03207480 4.51200010
2.90909260 5.09957980 6.54763460
4.96038230 5.90498380 4.37092980
3.45386360 1.00103760 6.63088850
2.21863580 2.12410430 4.79666080
6.64357540 2.36362460 3.27631620
7.12351420 2.84022400 5.63001270
1.47668270 5.49177430 6.55918960
3.68836610 5.83748830 7.57945280
3.46665900 9.04265250 4.97602550
4.62180460 6.45473570 3.03552940
5.59655510 6.91469750 5.25897970
3.17023130 8.45132310 5.32829720
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3712792E+03 (-0.1432309E+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 = 1108.05736033
-Hartree energ DENC = -2899.48079672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17439434
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00022388
eigenvalues EBANDS = -270.19684094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.27915889 eV
energy without entropy = 371.27893501 energy(sigma->0) = 371.27908426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3680394E+03 (-0.3553883E+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 = 1108.05736033
-Hartree energ DENC = -2899.48079672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17439434
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00726633
eigenvalues EBANDS = -638.24326083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23978145 eV
energy without entropy = 3.23251512 energy(sigma->0) = 3.23735934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9963802E+02 (-0.9931681E+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 = 1108.05736033
-Hartree energ DENC = -2899.48079672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17439434
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01554819
eigenvalues EBANDS = -737.88956580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.39824166 eV
energy without entropy = -96.41378985 energy(sigma->0) = -96.40342439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4659262E+01 (-0.4647302E+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 = 1108.05736033
-Hartree energ DENC = -2899.48079672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17439434
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01972981
eigenvalues EBANDS = -742.55300987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05750412 eV
energy without entropy = -101.07723392 energy(sigma->0) = -101.06408072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9566181E-01 (-0.9559771E-01)
number of electron 49.9999946 magnetization
augmentation part 2.6892452 magnetization
Broyden mixing:
rms(total) = 0.22624E+01 rms(broyden)= 0.22616E+01
rms(prec ) = 0.27636E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -2899.48079672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17439434
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01942052
eigenvalues EBANDS = -742.64836239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15316593 eV
energy without entropy = -101.17258645 energy(sigma->0) = -101.15963944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8585431E+01 (-0.3050286E+01)
number of electron 49.9999952 magnetization
augmentation part 2.1233123 magnetization
Broyden mixing:
rms(total) = 0.11875E+01 rms(broyden)= 0.11872E+01
rms(prec ) = 0.13196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
1.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3000.65718080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97039976
PAW double counting = 3149.84026468 -3088.21368114
entropy T*S EENTRO = 0.02207252
eigenvalues EBANDS = -638.22212187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56773533 eV
energy without entropy = -92.58980784 energy(sigma->0) = -92.57509283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8539488E+00 (-0.1726312E+00)
number of electron 49.9999953 magnetization
augmentation part 2.0370806 magnetization
Broyden mixing:
rms(total) = 0.47863E+00 rms(broyden)= 0.47856E+00
rms(prec ) = 0.58214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1135 1.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3027.13751622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14060806
PAW double counting = 4861.20372898 -4799.69967226
entropy T*S EENTRO = 0.01919781
eigenvalues EBANDS = -612.93264444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71378655 eV
energy without entropy = -91.73298436 energy(sigma->0) = -91.72018582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3710297E+00 (-0.5281023E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0564371 magnetization
Broyden mixing:
rms(total) = 0.16339E+00 rms(broyden)= 0.16338E+00
rms(prec ) = 0.22217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.2001 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3042.64412507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42445999
PAW double counting = 5623.29295362 -5561.79871734
entropy T*S EENTRO = 0.01649014
eigenvalues EBANDS = -598.32632969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34275683 eV
energy without entropy = -91.35924697 energy(sigma->0) = -91.34825355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8135002E-01 (-0.1314187E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0587773 magnetization
Broyden mixing:
rms(total) = 0.42041E-01 rms(broyden)= 0.42020E-01
rms(prec ) = 0.84703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
2.4306 1.0989 1.0989 1.6701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3058.40263890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42307427
PAW double counting = 5924.50007919 -5863.05980843
entropy T*S EENTRO = 0.01599974
eigenvalues EBANDS = -583.43062421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26140682 eV
energy without entropy = -91.27740655 energy(sigma->0) = -91.26674006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8397497E-02 (-0.4244333E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0483907 magnetization
Broyden mixing:
rms(total) = 0.29486E-01 rms(broyden)= 0.29475E-01
rms(prec ) = 0.52618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
2.4863 2.4863 0.9578 1.1675 1.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3068.07863403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79963351
PAW double counting = 5938.47816708 -5877.05193429
entropy T*S EENTRO = 0.01661600
eigenvalues EBANDS = -574.10936911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25300932 eV
energy without entropy = -91.26962532 energy(sigma->0) = -91.25854799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4208206E-02 (-0.1157741E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0550560 magnetization
Broyden mixing:
rms(total) = 0.13588E-01 rms(broyden)= 0.13580E-01
rms(prec ) = 0.29392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
2.7630 1.9052 1.8013 0.9654 1.1763 1.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3069.54704847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71972727
PAW double counting = 5861.06789384 -5799.59631976
entropy T*S EENTRO = 0.01679364
eigenvalues EBANDS = -572.61077558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25721752 eV
energy without entropy = -91.27401116 energy(sigma->0) = -91.26281540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2897444E-02 (-0.2584502E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0547576 magnetization
Broyden mixing:
rms(total) = 0.93575E-02 rms(broyden)= 0.93567E-02
rms(prec ) = 0.18586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7881
3.6374 2.5595 2.0244 0.9763 1.0120 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3072.46178751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82076080
PAW double counting = 5879.96255029 -5818.49035981
entropy T*S EENTRO = 0.01669683
eigenvalues EBANDS = -569.80048710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26011497 eV
energy without entropy = -91.27681180 energy(sigma->0) = -91.26568058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3847347E-02 (-0.1374265E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0537064 magnetization
Broyden mixing:
rms(total) = 0.51585E-02 rms(broyden)= 0.51568E-02
rms(prec ) = 0.95361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7497
3.7829 2.4783 2.0993 0.9350 1.1568 1.1568 1.1942 1.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3074.14143598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82882122
PAW double counting = 5873.13199582 -5811.65591477
entropy T*S EENTRO = 0.01674803
eigenvalues EBANDS = -568.13668816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26396232 eV
energy without entropy = -91.28071034 energy(sigma->0) = -91.26954499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3003027E-02 (-0.6235296E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0539782 magnetization
Broyden mixing:
rms(total) = 0.35695E-02 rms(broyden)= 0.35676E-02
rms(prec ) = 0.62379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8668
5.1324 2.4872 2.4872 0.9015 1.2362 1.2362 1.0617 1.1293 1.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3074.57933216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83093967
PAW double counting = 5878.43787311 -5816.96288661
entropy T*S EENTRO = 0.01697701
eigenvalues EBANDS = -567.70304788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26696534 eV
energy without entropy = -91.28394235 energy(sigma->0) = -91.27262435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1611290E-02 (-0.3183868E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0528743 magnetization
Broyden mixing:
rms(total) = 0.33615E-02 rms(broyden)= 0.33602E-02
rms(prec ) = 0.48906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8601
5.7010 2.6975 2.2543 1.7945 1.1170 1.1170 0.9281 0.9281 1.0318 1.0318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3075.00698969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84349682
PAW double counting = 5884.36903057 -5822.89763901
entropy T*S EENTRO = 0.01695787
eigenvalues EBANDS = -567.28594472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26857663 eV
energy without entropy = -91.28553450 energy(sigma->0) = -91.27422926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.1038436E-02 (-0.1718167E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0531536 magnetization
Broyden mixing:
rms(total) = 0.14481E-02 rms(broyden)= 0.14469E-02
rms(prec ) = 0.24614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9855
6.7417 3.0942 2.5300 2.0046 1.1714 1.1714 1.1631 0.9555 0.9555 1.0269
1.0269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3074.92170471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83299056
PAW double counting = 5880.00087041 -5818.52816209
entropy T*S EENTRO = 0.01688923
eigenvalues EBANDS = -567.36300999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26961507 eV
energy without entropy = -91.28650430 energy(sigma->0) = -91.27524481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.7680003E-03 (-0.9094916E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0536134 magnetization
Broyden mixing:
rms(total) = 0.12161E-02 rms(broyden)= 0.12156E-02
rms(prec ) = 0.16674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9853
6.9694 3.3397 2.3686 2.3686 1.0603 1.0603 1.3647 0.9291 1.0545 1.0545
1.1271 1.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3074.86602836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82821035
PAW double counting = 5878.41180858 -5816.93810312
entropy T*S EENTRO = 0.01688706
eigenvalues EBANDS = -567.41566910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27038307 eV
energy without entropy = -91.28727013 energy(sigma->0) = -91.27601209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2661511E-03 (-0.2977991E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0536244 magnetization
Broyden mixing:
rms(total) = 0.71321E-03 rms(broyden)= 0.71280E-03
rms(prec ) = 0.95464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0747
7.3822 4.1677 2.6492 2.4932 1.8113 1.0522 1.0522 1.1669 1.1669 1.0913
1.0913 0.9233 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3074.83658835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82643488
PAW double counting = 5877.88273025 -5816.40877913
entropy T*S EENTRO = 0.01691694
eigenvalues EBANDS = -567.44387533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27064922 eV
energy without entropy = -91.28756616 energy(sigma->0) = -91.27628820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1217607E-03 (-0.1499470E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0534770 magnetization
Broyden mixing:
rms(total) = 0.38762E-03 rms(broyden)= 0.38746E-03
rms(prec ) = 0.50653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0116
7.6300 4.3173 2.6868 2.3310 1.9432 1.0730 1.0730 1.1423 1.1423 1.0526
1.0526 0.9455 0.9190 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3074.85255328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82807317
PAW double counting = 5878.78552944 -5817.31181926
entropy T*S EENTRO = 0.01690820
eigenvalues EBANDS = -567.42942078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27077098 eV
energy without entropy = -91.28767918 energy(sigma->0) = -91.27640705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1424288E-04 (-0.4207844E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0533680 magnetization
Broyden mixing:
rms(total) = 0.19156E-03 rms(broyden)= 0.19128E-03
rms(prec ) = 0.28253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0244
7.7321 4.5735 2.6342 2.5335 1.8921 1.0992 1.0992 1.2176 1.2176 1.1627
1.1627 1.2249 0.9235 0.9465 0.9465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3074.86030627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82871052
PAW double counting = 5879.07667598 -5817.60311883
entropy T*S EENTRO = 0.01690011
eigenvalues EBANDS = -567.42215825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27078522 eV
energy without entropy = -91.28768533 energy(sigma->0) = -91.27641859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.2930203E-04 (-0.4058753E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0534035 magnetization
Broyden mixing:
rms(total) = 0.12044E-03 rms(broyden)= 0.12034E-03
rms(prec ) = 0.16265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0303
7.9573 4.8366 2.7466 2.7466 1.9784 1.9784 1.0834 1.0834 1.1191 1.1191
1.0994 1.0994 0.9309 0.9309 0.9055 0.8706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3074.84678518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82796130
PAW double counting = 5878.72294971 -5817.24929877
entropy T*S EENTRO = 0.01690008
eigenvalues EBANDS = -567.43505318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27081453 eV
energy without entropy = -91.28771461 energy(sigma->0) = -91.27644789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5649100E-05 (-0.1115450E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0534035 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.05736033
-Hartree energ DENC = -3074.84920204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82809014
PAW double counting = 5878.84014290 -5817.36653882
entropy T*S EENTRO = 0.01690051
eigenvalues EBANDS = -567.43272440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27082018 eV
energy without entropy = -91.28772068 energy(sigma->0) = -91.27645368
--------------------------------------------------------------------------------------------------------
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 -79.7364 2 -79.7289 3 -79.6988 4 -79.7321 5 -93.1414
6 -93.1887 7 -93.1716 8 -93.1321 9 -39.6857 10 -39.6380
11 -39.7184 12 -39.6927 13 -39.7608 14 -39.7561 15 -40.5700
16 -39.6978 17 -39.6584 18 -40.5696
E-fermi : -5.7445 XC(G=0): -2.5771 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.691 -16.776 -0.023 -0.020 -0.003 0.029 0.025 0.004
-16.776 20.585 0.029 0.026 0.004 -0.037 -0.033 -0.005
-0.023 0.029 -10.246 0.012 -0.040 12.656 -0.017 0.053
-0.020 0.026 0.012 -10.257 0.063 -0.017 12.671 -0.084
-0.003 0.004 -0.040 0.063 -10.365 0.053 -0.084 12.815
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0.025 -0.033 -0.017 12.671 -0.084 0.022 -15.573 0.113
0.004 -0.005 0.053 -0.084 12.815 -0.071 0.113 -15.766
total augmentation occupancy for first ion, spin component: 1
3.028 0.584 0.080 0.070 0.009 0.032 0.028 0.004
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0.080 0.074 2.254 -0.034 0.080 0.267 -0.019 0.054
0.070 0.065 -0.034 2.292 -0.121 -0.019 0.286 -0.085
0.009 0.010 0.080 -0.121 2.500 0.054 -0.085 0.431
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0.004 0.002 0.054 -0.085 0.431 0.015 -0.024 0.083
------------------------ 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 343.91203 1111.65860 -347.51540 -62.65425 -132.89302 -710.05196
Hartree 993.32969 1594.46169 487.06269 -47.61910 -87.76471 -460.67259
E(xc) -204.45385 -204.07953 -204.83727 0.07106 -0.16816 -0.63964
Local -1911.80480 -3267.92521 -729.50765 112.32570 214.40787 1146.68081
n-local 15.11392 14.96841 15.46143 -1.35943 0.71200 0.93848
augment 7.35935 7.02470 7.85695 0.09988 0.08633 0.75680
Kinetic 745.99876 734.43702 760.82109 -0.73472 5.54529 22.98724
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0118518 -1.9212474 -3.1251227 0.1291391 -0.0743955 -0.0008463
in kB -4.8255207 -3.0781791 -5.0070007 0.2069037 -0.1191948 -0.0013559
external PRESSURE = -4.3035668 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
-----------------------------------------------------------------------------------------------
-.334E+02 0.173E+03 0.610E+02 0.322E+02 -.182E+03 -.693E+02 0.134E+01 0.925E+01 0.826E+01 0.180E-03 -.162E-03 -.192E-04
-.189E+03 -.687E+02 0.110E+03 0.206E+03 0.748E+02 -.120E+03 -.166E+02 -.624E+01 0.962E+01 0.196E-03 0.191E-03 -.218E-03
0.991E+02 0.626E+02 -.214E+03 -.102E+03 -.702E+02 0.238E+03 0.250E+01 0.742E+01 -.244E+02 -.225E-03 0.859E-04 0.191E-04
0.127E+03 -.119E+03 0.804E+02 -.142E+03 0.117E+03 -.958E+02 0.155E+02 0.207E+01 0.156E+02 -.787E-04 0.258E-03 -.569E-04
0.103E+03 0.150E+03 -.135E+02 -.105E+03 -.153E+03 0.134E+02 0.223E+01 0.299E+01 0.170E+00 -.459E-03 -.298E-03 0.203E-03
-.165E+03 0.930E+02 0.373E+02 0.168E+03 -.948E+02 -.372E+02 -.302E+01 0.194E+01 -.682E-01 0.490E-03 0.565E-03 -.238E-03
0.991E+02 -.113E+03 -.127E+03 -.100E+03 0.115E+03 0.129E+03 0.882E+00 -.191E+01 -.188E+01 -.408E-04 0.312E-03 0.295E-04
-.503E+02 -.163E+03 0.729E+02 0.507E+02 0.166E+03 -.734E+02 -.535E+00 -.332E+01 0.452E+00 0.205E-03 -.192E-03 -.744E-04
0.521E+01 0.424E+02 -.295E+02 -.497E+01 -.451E+02 0.314E+02 -.295E+00 0.266E+01 -.183E+01 -.309E-04 -.846E-04 0.280E-04
0.436E+02 0.194E+02 0.291E+02 -.459E+02 -.196E+02 -.311E+02 0.233E+01 0.188E+00 0.212E+01 -.474E-04 -.223E-04 0.504E-05
-.275E+02 0.268E+02 0.403E+02 0.285E+02 -.282E+02 -.430E+02 -.105E+01 0.144E+01 0.267E+01 0.365E-04 0.109E-05 -.344E-04
-.430E+02 0.143E+02 -.291E+02 0.451E+02 -.147E+02 0.315E+02 -.205E+01 0.425E+00 -.239E+01 0.448E-04 0.229E-04 0.792E-05
0.490E+02 -.203E+02 -.122E+02 -.521E+02 0.211E+02 0.122E+02 0.310E+01 -.844E+00 -.279E-01 -.546E-05 0.204E-04 0.359E-04
-.116E+02 -.299E+02 -.453E+02 0.133E+02 0.314E+02 0.475E+02 -.166E+01 -.158E+01 -.220E+01 -.421E-05 0.599E-04 0.447E-04
-.149E+01 -.152E+02 0.132E+02 0.351E+01 0.192E+02 -.156E+02 -.200E+01 -.400E+01 0.238E+01 0.128E-04 -.263E-04 0.388E-04
0.474E+01 -.284E+02 0.474E+02 -.544E+01 0.296E+02 -.504E+02 0.757E+00 -.120E+01 0.289E+01 0.263E-04 0.209E-04 -.219E-04
-.279E+02 -.410E+02 -.187E+02 0.294E+02 0.432E+02 0.206E+02 -.135E+01 -.216E+01 -.189E+01 -.290E-04 0.187E-04 -.117E-04
0.172E+02 0.479E+01 -.965E+01 -.192E+02 -.880E+01 0.120E+02 0.202E+01 0.398E+01 -.239E+01 0.402E-04 0.306E-04 0.191E-04
-----------------------------------------------------------------------------------------------
-.210E+01 -.111E+02 -.713E+01 -.284E-13 -.533E-14 0.266E-13 0.209E+01 0.111E+02 0.713E+01 0.310E-03 0.802E-03 -.243E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71722 2.39143 4.94555 0.072435 -0.074693 -0.033653
5.99039 4.64073 4.19602 0.044538 -0.167696 0.044247
3.04398 3.48212 6.81923 0.081614 -0.105925 -0.111815
3.53299 5.43794 5.05481 -0.058601 0.055220 0.117784
3.32531 2.21466 5.79304 -0.015975 -0.015989 0.014112
6.16162 3.03207 4.51200 -0.099535 0.075953 -0.008379
2.90909 5.09958 6.54763 0.037847 0.145554 -0.095151
4.96038 5.90498 4.37093 -0.117356 0.152890 0.003581
3.45386 1.00104 6.63089 -0.058522 -0.026725 0.062614
2.21864 2.12410 4.79666 0.016060 -0.034962 0.065515
6.64358 2.36362 3.27632 -0.046779 -0.009241 -0.015377
7.12351 2.84022 5.63001 0.039768 0.062751 0.027188
1.47668 5.49177 6.55919 -0.013710 -0.005565 -0.028538
3.68837 5.83749 7.57945 -0.002937 -0.041350 0.055476
3.46666 9.04265 4.97603 0.016944 0.012081 -0.033460
4.62180 6.45474 3.03553 0.062998 -0.001782 -0.046438
5.59656 6.91470 5.25898 0.079086 0.011063 -0.016522
3.17023 8.45132 5.32830 -0.037873 -0.031584 -0.001185
-----------------------------------------------------------------------------------
total drift: -0.011960 0.017967 -0.003105
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2708201759 eV
energy without entropy= -91.2877206832 energy(sigma->0) = -91.27645368
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.985 0.004 4.221
2 1.236 2.972 0.005 4.214
3 1.242 2.959 0.006 4.207
4 1.239 2.964 0.005 4.209
5 0.673 0.954 0.304 1.931
6 0.671 0.954 0.307 1.932
7 0.676 0.960 0.301 1.936
8 0.674 0.958 0.305 1.938
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 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 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.18 15.71 1.24 26.13
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.020
User time (sec): 157.708
System time (sec): 1.312
Elapsed time (sec): 159.265
Maximum memory used (kb): 887004.
Average memory used (kb): N/A
Minor page faults: 176338
Major page faults: 0
Voluntary context switches: 3686