./iterations/neb0_image06_iter224_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 06:57:04
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 0.475 0.229 0.488- 6 1.64 5 1.64
2 0.576 0.479 0.483- 6 1.63 8 1.63
3 0.293 0.351 0.651- 7 1.65 5 1.65
4 0.330 0.577 0.503- 7 1.66 8 1.73
5 0.331 0.216 0.565- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.609 0.320 0.461- 12 1.48 11 1.49 2 1.63 1 1.64
7 0.284 0.516 0.651- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.490 0.613 0.448- 16 1.48 17 1.52 2 1.63 4 1.73
9 0.334 0.105 0.664- 5 1.49
10 0.226 0.193 0.462- 5 1.49
11 0.650 0.302 0.320- 6 1.49
12 0.714 0.291 0.562- 6 1.48
13 0.146 0.547 0.697- 7 1.49
14 0.384 0.575 0.742- 7 1.48
15 0.388 0.811 0.528-
16 0.469 0.649 0.306- 8 1.48
17 0.590 0.717 0.496- 8 1.52
18 0.321 0.782 0.506-
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)
0.475032560 0.228856110 0.487526180
0.576182440 0.478626000 0.482554500
0.293287120 0.351487360 0.650681100
0.329638120 0.576649520 0.502808180
0.330775140 0.215885900 0.564845310
0.608585200 0.320429710 0.461432890
0.284369280 0.515937080 0.650749480
0.489727430 0.612989620 0.448137870
0.334072690 0.105006350 0.663826980
0.225773240 0.192516930 0.462036240
0.650224630 0.302018700 0.319877690
0.713724250 0.291353550 0.561700510
0.146037200 0.547002660 0.696970920
0.384461080 0.575031490 0.741914590
0.388237620 0.811136060 0.528478560
0.469395820 0.648735590 0.305909540
0.590009920 0.717149650 0.496077820
0.320552190 0.781705670 0.505529760
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)
0.47503256 0.22885611 0.48752618
0.57618244 0.47862600 0.48255450
0.29328712 0.35148736 0.65068110
0.32963812 0.57664952 0.50280818
0.33077514 0.21588590 0.56484531
0.60858520 0.32042971 0.46143289
0.28436928 0.51593708 0.65074948
0.48972743 0.61298962 0.44813787
0.33407269 0.10500635 0.66382698
0.22577324 0.19251693 0.46203624
0.65022463 0.30201870 0.31987769
0.71372425 0.29135355 0.56170051
0.14603720 0.54700266 0.69697092
0.38446108 0.57503149 0.74191459
0.38823762 0.81113606 0.52847856
0.46939582 0.64873559 0.30590954
0.59000992 0.71714965 0.49607782
0.32055219 0.78170567 0.50552976
position of ions in cartesian coordinates (Angst):
4.75032560 2.28856110 4.87526180
5.76182440 4.78626000 4.82554500
2.93287120 3.51487360 6.50681100
3.29638120 5.76649520 5.02808180
3.30775140 2.15885900 5.64845310
6.08585200 3.20429710 4.61432890
2.84369280 5.15937080 6.50749480
4.89727430 6.12989620 4.48137870
3.34072690 1.05006350 6.63826980
2.25773240 1.92516930 4.62036240
6.50224630 3.02018700 3.19877690
7.13724250 2.91353550 5.61700510
1.46037200 5.47002660 6.96970920
3.84461080 5.75031490 7.41914590
3.88237620 8.11136060 5.28478560
4.69395820 6.48735590 3.05909540
5.90009920 7.17149650 4.96077820
3.20552190 7.81705670 5.05529760
--------------------------------------------------------------------------------------------------------
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 1346
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 : 632
total energy-change (2. order) : 0.3728736E+03 (-0.1431193E+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 = 1144.10517521
-Hartree energ DENC = -2937.07131650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36426153
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01155794
eigenvalues EBANDS = -267.23781551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.87356479 eV
energy without entropy = 372.88512272 energy(sigma->0) = 372.87741743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3682830E+03 (-0.3559846E+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 = 1144.10517521
-Hartree energ DENC = -2937.07131650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36426153
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00194560
eigenvalues EBANDS = -635.53436519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.59051864 eV
energy without entropy = 4.58857304 energy(sigma->0) = 4.58987010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9994626E+02 (-0.9958264E+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 = 1144.10517521
-Hartree energ DENC = -2937.07131650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36426153
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01924013
eigenvalues EBANDS = -735.49791928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.35574092 eV
energy without entropy = -95.37498105 energy(sigma->0) = -95.36215430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4851563E+01 (-0.4836252E+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 = 1144.10517521
-Hartree energ DENC = -2937.07131650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36426153
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02652409
eigenvalues EBANDS = -740.35676586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20730354 eV
energy without entropy = -100.23382763 energy(sigma->0) = -100.21614490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.1012629E+00 (-0.1012215E+00)
number of electron 50.0000001 magnetization
augmentation part 2.6849066 magnetization
Broyden mixing:
rms(total) = 0.22444E+01 rms(broyden)= 0.22435E+01
rms(prec ) = 0.27472E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -2937.07131650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36426153
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02620585
eigenvalues EBANDS = -740.45771055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30856647 eV
energy without entropy = -100.33477232 energy(sigma->0) = -100.31730175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8536564E+01 (-0.3029966E+01)
number of electron 50.0000001 magnetization
augmentation part 2.1167405 magnetization
Broyden mixing:
rms(total) = 0.11752E+01 rms(broyden)= 0.11749E+01
rms(prec ) = 0.13066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
1.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3038.14737227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06516067
PAW double counting = 3121.73021111 -3060.08065859
entropy T*S EENTRO = 0.01720687
eigenvalues EBANDS = -636.09687667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77200248 eV
energy without entropy = -91.78920935 energy(sigma->0) = -91.77773811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8206281E+00 (-0.1758938E+00)
number of electron 50.0000001 magnetization
augmentation part 2.0269569 magnetization
Broyden mixing:
rms(total) = 0.48064E+00 rms(broyden)= 0.48057E+00
rms(prec ) = 0.58594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
1.1246 1.4094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3064.43983230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15698878
PAW double counting = 4785.69311502 -4724.15495102
entropy T*S EENTRO = 0.01542597
eigenvalues EBANDS = -610.96244723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.95137438 eV
energy without entropy = -90.96680034 energy(sigma->0) = -90.95651637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3752178E+00 (-0.5655272E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0504491 magnetization
Broyden mixing:
rms(total) = 0.16649E+00 rms(broyden)= 0.16648E+00
rms(prec ) = 0.22778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.1829 1.1056 1.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3079.71757245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38279283
PAW double counting = 5505.33937914 -5443.79455228
entropy T*S EENTRO = 0.01426496
eigenvalues EBANDS = -596.54079517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57615656 eV
energy without entropy = -90.59042152 energy(sigma->0) = -90.58091155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8910701E-01 (-0.1291751E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0506871 magnetization
Broyden mixing:
rms(total) = 0.42912E-01 rms(broyden)= 0.42890E-01
rms(prec ) = 0.87305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
2.3876 1.0856 1.0856 1.5476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3096.14147980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39526629
PAW double counting = 5802.39139609 -5740.90324309
entropy T*S EENTRO = 0.01408707
eigenvalues EBANDS = -580.98340252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48704955 eV
energy without entropy = -90.50113663 energy(sigma->0) = -90.49174524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1021704E-01 (-0.3632381E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0421035 magnetization
Broyden mixing:
rms(total) = 0.28706E-01 rms(broyden)= 0.28697E-01
rms(prec ) = 0.54648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
2.5049 2.5049 0.9600 1.1485 1.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3105.07343339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74548380
PAW double counting = 5821.14133768 -5759.66399164
entropy T*S EENTRO = 0.01426630
eigenvalues EBANDS = -572.38082168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47683252 eV
energy without entropy = -90.49109882 energy(sigma->0) = -90.48158795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4143295E-02 (-0.1004320E-02)
number of electron 50.0000001 magnetization
augmentation part 2.0483065 magnetization
Broyden mixing:
rms(total) = 0.15559E-01 rms(broyden)= 0.15551E-01
rms(prec ) = 0.31358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
2.6960 1.9264 1.5580 0.9888 1.1658 1.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3107.78285030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70953521
PAW double counting = 5739.72637186 -5678.20679061
entropy T*S EENTRO = 0.01436377
eigenvalues EBANDS = -569.68193216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48097581 eV
energy without entropy = -90.49533958 energy(sigma->0) = -90.48576374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2353106E-02 (-0.2926728E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0456073 magnetization
Broyden mixing:
rms(total) = 0.82877E-02 rms(broyden)= 0.82847E-02
rms(prec ) = 0.20044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7048
3.3305 2.4652 1.9637 1.1132 1.1132 0.9741 0.9741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3110.47108648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81586460
PAW double counting = 5767.20951282 -5705.69445834
entropy T*S EENTRO = 0.01431488
eigenvalues EBANDS = -567.09780281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48332892 eV
energy without entropy = -90.49764379 energy(sigma->0) = -90.48810054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.3906121E-02 (-0.1699635E-03)
number of electron 50.0000001 magnetization
augmentation part 2.0468223 magnetization
Broyden mixing:
rms(total) = 0.69584E-02 rms(broyden)= 0.69567E-02
rms(prec ) = 0.12004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7241
3.5504 2.4012 2.4012 0.9401 1.1243 1.1243 1.1257 1.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3112.08848194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80767743
PAW double counting = 5750.29105665 -5688.76305721
entropy T*S EENTRO = 0.01431478
eigenvalues EBANDS = -565.48907116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48723504 eV
energy without entropy = -90.50154982 energy(sigma->0) = -90.49200663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3352890E-02 (-0.9972954E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0459086 magnetization
Broyden mixing:
rms(total) = 0.37896E-02 rms(broyden)= 0.37860E-02
rms(prec ) = 0.68595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8573
5.2232 2.6658 2.2331 1.3548 0.9156 1.0985 1.0985 1.0630 1.0630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3112.96640831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82560921
PAW double counting = 5759.17987346 -5697.65608299
entropy T*S EENTRO = 0.01435071
eigenvalues EBANDS = -564.62825643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49058793 eV
energy without entropy = -90.50493864 energy(sigma->0) = -90.49537150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1886376E-02 (-0.2946277E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0453119 magnetization
Broyden mixing:
rms(total) = 0.36299E-02 rms(broyden)= 0.36290E-02
rms(prec ) = 0.53329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9129
5.9617 2.7492 2.2989 1.8760 0.9538 0.9538 1.1050 1.1050 1.0630 1.0630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3113.26601875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82742856
PAW double counting = 5762.20454727 -5700.68193090
entropy T*S EENTRO = 0.01433512
eigenvalues EBANDS = -564.33116202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49247431 eV
energy without entropy = -90.50680943 energy(sigma->0) = -90.49725268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.1587316E-02 (-0.3503226E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0456253 magnetization
Broyden mixing:
rms(total) = 0.17060E-02 rms(broyden)= 0.17035E-02
rms(prec ) = 0.26785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0132
6.8074 3.2156 2.5784 1.9785 1.3022 1.1336 1.1336 0.9096 0.9510 1.0675
1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3113.28281318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82122476
PAW double counting = 5760.39453389 -5698.87137308
entropy T*S EENTRO = 0.01431333
eigenvalues EBANDS = -564.31027374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49406162 eV
energy without entropy = -90.50837495 energy(sigma->0) = -90.49883273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.7249764E-03 (-0.1018583E-04)
number of electron 50.0000001 magnetization
augmentation part 2.0460285 magnetization
Broyden mixing:
rms(total) = 0.12943E-02 rms(broyden)= 0.12936E-02
rms(prec ) = 0.16730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0063
7.1635 3.4889 2.5586 2.1163 1.5521 1.0195 1.0195 1.1264 1.1264 0.9917
0.9917 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3113.19992103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81599051
PAW double counting = 5759.33668534 -5697.81285133
entropy T*S EENTRO = 0.01431375
eigenvalues EBANDS = -564.38933025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49478660 eV
energy without entropy = -90.50910035 energy(sigma->0) = -90.49955785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2208448E-03 (-0.1983910E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0460010 magnetization
Broyden mixing:
rms(total) = 0.79559E-03 rms(broyden)= 0.79552E-03
rms(prec ) = 0.10349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1044
7.5115 4.2809 2.6797 2.5299 1.8191 1.0690 1.0690 1.1550 1.1550 1.1179
1.1179 0.9263 0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3113.17692833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81485171
PAW double counting = 5759.09031716 -5697.56642092
entropy T*S EENTRO = 0.01431300
eigenvalues EBANDS = -564.41146646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49500744 eV
energy without entropy = -90.50932044 energy(sigma->0) = -90.49977844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.1392025E-03 (-0.2374849E-05)
number of electron 50.0000001 magnetization
augmentation part 2.0458220 magnetization
Broyden mixing:
rms(total) = 0.22296E-03 rms(broyden)= 0.22229E-03
rms(prec ) = 0.32782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0737
7.6090 4.4910 2.6136 2.4481 1.7830 1.7830 1.0666 1.0666 1.1423 1.1423
1.0110 1.0110 0.9325 0.9325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3113.17393950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81505779
PAW double counting = 5759.60815466 -5698.08443865
entropy T*S EENTRO = 0.01431632
eigenvalues EBANDS = -564.41462368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49514665 eV
energy without entropy = -90.50946297 energy(sigma->0) = -90.49991875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2297543E-04 (-0.3587375E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0458261 magnetization
Broyden mixing:
rms(total) = 0.25229E-03 rms(broyden)= 0.25219E-03
rms(prec ) = 0.32241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1022
7.8694 4.7441 2.6884 2.6884 2.2556 1.7447 1.0773 1.0773 1.1613 1.1613
1.1360 1.1360 0.9175 0.9383 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3113.17703678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81523499
PAW double counting = 5759.78163458 -5698.25792374
entropy T*S EENTRO = 0.01431490
eigenvalues EBANDS = -564.41171998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49516962 eV
energy without entropy = -90.50948452 energy(sigma->0) = -90.49994125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.1590448E-04 (-0.2263876E-06)
number of electron 50.0000001 magnetization
augmentation part 2.0458406 magnetization
Broyden mixing:
rms(total) = 0.10337E-03 rms(broyden)= 0.10332E-03
rms(prec ) = 0.13179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0875
7.9925 4.9792 3.0669 2.6253 2.0202 1.6818 1.0700 1.0700 1.3392 1.3392
1.1672 1.1672 1.0255 1.0255 0.9346 0.8962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3113.17726225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81531263
PAW double counting = 5759.59952617 -5698.07580963
entropy T*S EENTRO = 0.01431368
eigenvalues EBANDS = -564.41159254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49518552 eV
energy without entropy = -90.50949921 energy(sigma->0) = -90.49995675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1848799E-05 (-0.6636062E-07)
number of electron 50.0000001 magnetization
augmentation part 2.0458406 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.10517521
-Hartree energ DENC = -3113.17684826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81528444
PAW double counting = 5759.51054116 -5697.98682030
entropy T*S EENTRO = 0.01431367
eigenvalues EBANDS = -564.41198450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49518737 eV
energy without entropy = -90.50950104 energy(sigma->0) = -90.49995860
--------------------------------------------------------------------------------------------------------
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 -79.7446 2 -79.7311 3 -79.6298 4 -79.4889 5 -93.1148
6 -93.1113 7 -93.1089 8 -93.3723 9 -39.6235 10 -39.5952
11 -39.6890 12 -39.7076 13 -39.8215 14 -39.6131 15 -40.5666
16 -39.7537 17 -39.6414 18 -40.6958
E-fermi : -5.6826 XC(G=0): -2.5655 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2946 2.00000
2 -23.7679 2.00000
3 -23.6637 2.00000
4 -23.1081 2.00000
5 -14.2058 2.00000
6 -13.1590 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.689 -16.773 -0.037 -0.025 0.004 0.046 0.032 -0.005
-16.773 20.583 0.047 0.032 -0.005 -0.059 -0.040 0.007
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-0.025 0.032 0.010 -10.252 0.051 -0.014 12.665 -0.068
0.004 -0.005 -0.047 0.051 -10.364 0.063 -0.068 12.814
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-0.005 0.007 0.063 -0.068 12.814 -0.085 0.092 -15.766
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.132 0.085 -0.017 0.053 0.034 -0.007
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0.132 0.120 2.277 -0.026 0.098 0.285 -0.015 0.065
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-0.007 -0.003 0.065 -0.069 0.424 0.019 -0.019 0.080
------------------------ 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 427.28843 1292.20029 -575.38569 -48.67751 -86.39892 -574.48079
Hartree 1064.19638 1728.63255 320.34908 -41.02281 -59.71160 -382.12308
E(xc) -204.18536 -203.74891 -204.92159 -0.04037 0.04325 -0.44028
Local -2063.89703 -3580.28078 -339.16836 89.44777 146.21141 941.79577
n-local 15.67342 14.13175 15.19560 1.59554 -1.67609 0.36592
augment 7.18660 6.96665 7.98664 -0.18765 0.16825 0.48241
Kinetic 739.78076 735.04547 765.63616 -3.59275 2.11431 15.60346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4237463 0.4800680 -2.7751085 -2.4777680 0.7506099 1.2034033
in kB -10.2919807 0.7691541 -4.4462159 -3.9698237 1.2026102 1.9280654
external PRESSURE = -4.6563475 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
-----------------------------------------------------------------------------------------------
-.479E+02 0.188E+03 0.785E+02 0.496E+02 -.203E+03 -.888E+02 -.171E+01 0.149E+02 0.104E+02 0.644E-04 -.328E-03 -.964E-04
-.185E+03 -.662E+02 0.833E+01 0.197E+03 0.717E+02 0.336E+01 -.117E+02 -.540E+01 -.119E+02 -.106E-03 0.254E-03 -.731E-04
0.123E+03 0.691E+02 -.170E+03 -.129E+03 -.749E+02 0.187E+03 0.597E+01 0.587E+01 -.167E+02 -.139E-03 0.102E-03 0.235E-03
0.149E+03 -.118E+03 0.971E+02 -.165E+03 0.123E+03 -.116E+03 0.175E+02 -.493E+01 0.191E+02 0.269E-03 0.167E-03 0.175E-03
0.990E+02 0.154E+03 -.906E+01 -.102E+03 -.156E+03 0.910E+01 0.239E+01 0.281E+01 0.119E+00 0.585E-06 -.172E-03 0.221E-04
-.171E+03 0.807E+02 0.565E+02 0.174E+03 -.804E+02 -.573E+02 -.277E+01 -.349E+00 0.685E+00 0.103E-04 -.493E-04 -.174E-04
0.985E+02 -.900E+02 -.140E+03 -.973E+02 0.921E+02 0.143E+03 -.824E+00 -.233E+01 -.310E+01 0.300E-04 0.110E-03 0.130E-03
-.542E+02 -.154E+03 0.840E+02 0.585E+02 0.156E+03 -.883E+02 -.500E+01 -.133E+01 0.454E+01 -.373E-04 0.105E-03 -.220E-04
0.755E+01 0.403E+02 -.321E+02 -.740E+01 -.427E+02 0.342E+02 -.420E-01 0.237E+01 -.214E+01 -.613E-05 -.466E-04 0.187E-04
0.405E+02 0.220E+02 0.307E+02 -.428E+02 -.225E+02 -.329E+02 0.224E+01 0.500E+00 0.219E+01 0.191E-05 -.301E-04 -.226E-05
-.272E+02 0.135E+02 0.478E+02 0.282E+02 -.140E+02 -.508E+02 -.874E+00 0.358E+00 0.304E+01 0.923E-05 -.159E-04 -.359E-04
-.450E+02 0.167E+02 -.253E+02 0.473E+02 -.175E+02 0.274E+02 -.228E+01 0.572E+00 -.220E+01 0.145E-04 -.215E-05 0.152E-04
0.458E+02 -.170E+02 -.248E+02 -.487E+02 0.177E+02 0.255E+02 0.293E+01 -.601E+00 -.107E+01 0.102E-04 0.313E-05 0.490E-04
-.171E+02 -.253E+02 -.491E+02 0.193E+02 0.265E+02 0.515E+02 -.218E+01 -.131E+01 -.195E+01 -.109E-04 0.239E-04 0.348E-04
-.129E+02 -.342E+02 -.920E+01 0.164E+02 0.365E+02 0.105E+02 -.410E+01 -.190E+01 -.150E+01 -.172E-05 0.259E-04 0.229E-05
-.134E+01 -.222E+02 0.514E+02 0.806E+00 0.228E+02 -.547E+02 0.430E+00 -.845E+00 0.308E+01 0.841E-05 0.380E-04 -.160E-04
-.347E+02 -.387E+02 -.571E+01 0.359E+02 0.406E+02 0.690E+01 -.209E+01 -.195E+01 -.806E+00 -.491E-04 0.200E-04 -.210E-04
0.309E+02 -.267E+02 0.786E+01 -.346E+02 0.255E+02 -.905E+01 0.430E+01 0.185E+01 0.138E+01 0.440E-04 0.384E-04 0.163E-04
-----------------------------------------------------------------------------------------------
-.218E+01 -.832E+01 -.324E+01 0.782E-13 0.355E-13 -.101E-12 0.218E+01 0.831E+01 0.324E+01 0.113E-03 0.244E-03 0.413E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75033 2.28856 4.87526 0.014626 -0.099120 0.071938
5.76182 4.78626 4.82554 -0.003655 0.129961 -0.164794
2.93287 3.51487 6.50681 0.082181 0.023387 -0.075346
3.29638 5.76650 5.02808 0.977221 -0.096901 -0.179441
3.30775 2.15886 5.64845 -0.225064 0.089209 0.162379
6.08585 3.20430 4.61433 0.016721 -0.074632 -0.108864
2.84369 5.15937 6.50749 0.327490 -0.256101 -0.101307
4.89727 6.12990 4.48138 -0.631794 -0.145094 0.167438
3.34073 1.05006 6.63827 0.109654 -0.033891 -0.047434
2.25773 1.92517 4.62036 0.024984 0.002565 -0.037283
6.50225 3.02019 3.19878 0.075606 -0.175971 0.030210
7.13724 2.91354 5.61701 0.077107 -0.235908 -0.024033
1.46037 5.47003 6.96971 0.041947 0.188439 -0.358417
3.84461 5.75031 7.41915 0.096477 -0.065435 0.429126
3.88238 8.11136 5.28479 -0.606508 0.413711 -0.157907
4.69396 6.48736 3.05910 -0.103248 -0.248781 -0.180587
5.90010 7.17150 4.96078 -0.843349 -0.111687 0.389713
3.20552 7.81706 5.05530 0.569603 0.696249 0.184611
-----------------------------------------------------------------------------------
total drift: 0.005671 -0.016290 0.002825
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4951873737 eV
energy without entropy= -90.5095010432 energy(sigma->0) = -90.49995860
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.237 2.986 0.005 4.228
3 1.236 2.971 0.005 4.212
4 1.246 2.926 0.006 4.178
5 0.671 0.953 0.305 1.930
6 0.674 0.965 0.315 1.955
7 0.673 0.956 0.298 1.927
8 0.670 0.919 0.275 1.864
9 0.152 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 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.147 0.001 0.000 0.148
18 0.151 0.001 0.000 0.153
--------------------------------------------------
tot 9.17 15.66 1.21 26.04
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): 157.897
User time (sec): 156.993
System time (sec): 0.904
Elapsed time (sec): 158.053
Maximum memory used (kb): 888580.
Average memory used (kb): N/A
Minor page faults: 164473
Major page faults: 0
Voluntary context switches: 3150