iterations/neb0_image08_iter173_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 04:33:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.493- 5 1.64 6 1.64
2 0.588 0.458 0.411- 8 1.64 6 1.64
3 0.314 0.348 0.681- 7 1.65 5 1.65
4 0.377 0.569 0.539- 8 1.64 7 1.64
5 0.330 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.300 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.598 0.450- 16 1.49 17 1.49 4 1.64 2 1.64
9 0.330 0.097 0.659- 5 1.49
10 0.218 0.222 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.291 0.564- 6 1.49
13 0.157 0.549 0.661- 7 1.49
14 0.364 0.568 0.795- 7 1.49
15 0.316 0.895 0.466- 18 0.76
16 0.468 0.666 0.325- 8 1.49
17 0.607 0.684 0.528- 8 1.49
18 0.273 0.835 0.452- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471051990 0.228331590 0.493000010
0.588404940 0.458314070 0.410918150
0.314278910 0.347781440 0.680787010
0.377048880 0.569286720 0.539086620
0.330093350 0.220697590 0.576694410
0.612139810 0.300304500 0.450025210
0.300812150 0.511829830 0.672759430
0.511929920 0.598499370 0.450195840
0.330231160 0.096723670 0.658556620
0.218319250 0.222328640 0.478119860
0.663057490 0.231134820 0.329319650
0.708001680 0.290766490 0.563937470
0.157329640 0.549010430 0.661096580
0.363620200 0.567855080 0.795380300
0.316312930 0.894861920 0.465829220
0.468366450 0.666350730 0.324999250
0.606561960 0.683633550 0.527919230
0.272525550 0.834807440 0.452432910
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)
0.47105199 0.22833159 0.49300001
0.58840494 0.45831407 0.41091815
0.31427891 0.34778144 0.68078701
0.37704888 0.56928672 0.53908662
0.33009335 0.22069759 0.57669441
0.61213981 0.30030450 0.45002521
0.30081215 0.51182983 0.67275943
0.51192992 0.59849937 0.45019584
0.33023116 0.09672367 0.65855662
0.21831925 0.22232864 0.47811986
0.66305749 0.23113482 0.32931965
0.70800168 0.29076649 0.56393747
0.15732964 0.54901043 0.66109658
0.36362020 0.56785508 0.79538030
0.31631293 0.89486192 0.46582922
0.46836645 0.66635073 0.32499925
0.60656196 0.68363355 0.52791923
0.27252555 0.83480744 0.45243291
position of ions in cartesian coordinates (Angst):
4.71051990 2.28331590 4.93000010
5.88404940 4.58314070 4.10918150
3.14278910 3.47781440 6.80787010
3.77048880 5.69286720 5.39086620
3.30093350 2.20697590 5.76694410
6.12139810 3.00304500 4.50025210
3.00812150 5.11829830 6.72759430
5.11929920 5.98499370 4.50195840
3.30231160 0.96723670 6.58556620
2.18319250 2.22328640 4.78119860
6.63057490 2.31134820 3.29319650
7.08001680 2.90766490 5.63937470
1.57329640 5.49010430 6.61096580
3.63620200 5.67855080 7.95380300
3.16312930 8.94861920 4.65829220
4.68366450 6.66350730 3.24999250
6.06561960 6.83633550 5.27919230
2.72525550 8.34807440 4.52432910
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1347
Maximum index for augmentation-charges 4055 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3737802E+03 (-0.1427912E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -2861.06390068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05016759
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00792914
eigenvalues EBANDS = -267.31603165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.78019884 eV
energy without entropy = 373.77226970 energy(sigma->0) = 373.77755580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 871
total energy-change (2. order) :-0.3711265E+03 (-0.3597290E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -2861.06390068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05016759
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01054557
eigenvalues EBANDS = -638.44516156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.65368536 eV
energy without entropy = 2.64313979 energy(sigma->0) = 2.65017017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9938837E+02 (-0.9908737E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -2861.06390068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05016759
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01442870
eigenvalues EBANDS = -737.83741009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73468004 eV
energy without entropy = -96.74910875 energy(sigma->0) = -96.73948961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4484944E+01 (-0.4473306E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -2861.06390068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05016759
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01765209
eigenvalues EBANDS = -742.32557779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21962436 eV
energy without entropy = -101.23727645 energy(sigma->0) = -101.22550839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8919775E-01 (-0.8914654E-01)
number of electron 50.0000150 magnetization
augmentation part 2.7010785 magnetization
Broyden mixing:
rms(total) = 0.22678E+01 rms(broyden)= 0.22669E+01
rms(prec ) = 0.27708E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -2861.06390068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05016759
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01734480
eigenvalues EBANDS = -742.41446825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30882211 eV
energy without entropy = -101.32616690 energy(sigma->0) = -101.31460371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) : 0.8660189E+01 (-0.3094831E+01)
number of electron 50.0000126 magnetization
augmentation part 2.1319899 magnetization
Broyden mixing:
rms(total) = 0.11858E+01 rms(broyden)= 0.11854E+01
rms(prec ) = 0.13180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -2962.89260445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88567458
PAW double counting = 3154.39492224 -3092.78542519
entropy T*S EENTRO = 0.02062380
eigenvalues EBANDS = -637.28419143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64863280 eV
energy without entropy = -92.66925660 energy(sigma->0) = -92.65550740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8630405E+00 (-0.1716509E+00)
number of electron 50.0000125 magnetization
augmentation part 2.0464225 magnetization
Broyden mixing:
rms(total) = 0.47922E+00 rms(broyden)= 0.47915E+00
rms(prec ) = 0.58256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.1161 1.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -2989.23360846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06408892
PAW double counting = 4862.45958705 -4800.97486617
entropy T*S EENTRO = 0.01743170
eigenvalues EBANDS = -612.13059293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78559225 eV
energy without entropy = -91.80302395 energy(sigma->0) = -91.79140282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3740632E+00 (-0.5472841E-01)
number of electron 50.0000126 magnetization
augmentation part 2.0654478 magnetization
Broyden mixing:
rms(total) = 0.16106E+00 rms(broyden)= 0.16105E+00
rms(prec ) = 0.21946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.1912 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -3004.79949330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36924004
PAW double counting = 5633.87609078 -5572.40259840
entropy T*S EENTRO = 0.01505340
eigenvalues EBANDS = -597.48218921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41152906 eV
energy without entropy = -91.42658245 energy(sigma->0) = -91.41654686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7947297E-01 (-0.1292548E-01)
number of electron 50.0000126 magnetization
augmentation part 2.0676168 magnetization
Broyden mixing:
rms(total) = 0.41975E-01 rms(broyden)= 0.41955E-01
rms(prec ) = 0.84189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5727
2.4317 1.0978 1.0978 1.6636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -3020.36578120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36455017
PAW double counting = 5930.71555598 -5869.29531218
entropy T*S EENTRO = 0.01493463
eigenvalues EBANDS = -582.77837111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33205608 eV
energy without entropy = -91.34699071 energy(sigma->0) = -91.33703429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8108049E-02 (-0.4319610E-02)
number of electron 50.0000126 magnetization
augmentation part 2.0572095 magnetization
Broyden mixing:
rms(total) = 0.29727E-01 rms(broyden)= 0.29715E-01
rms(prec ) = 0.52227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6564
2.4971 2.4971 0.9549 1.1665 1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -3030.07462534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75038052
PAW double counting = 5945.30019264 -5883.89515926
entropy T*S EENTRO = 0.01545574
eigenvalues EBANDS = -573.43255998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32394804 eV
energy without entropy = -91.33940378 energy(sigma->0) = -91.32909995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4711838E-02 (-0.1244175E-02)
number of electron 50.0000126 magnetization
augmentation part 2.0641899 magnetization
Broyden mixing:
rms(total) = 0.14116E-01 rms(broyden)= 0.14108E-01
rms(prec ) = 0.29154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6554
2.7960 1.9242 1.9242 0.9557 1.1663 1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -3031.35837321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66120361
PAW double counting = 5864.42737912 -5802.97608259
entropy T*S EENTRO = 0.01541638
eigenvalues EBANDS = -572.11057084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32865987 eV
energy without entropy = -91.34407626 energy(sigma->0) = -91.33379867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2915161E-02 (-0.2683241E-03)
number of electron 50.0000126 magnetization
augmentation part 2.0639073 magnetization
Broyden mixing:
rms(total) = 0.94498E-02 rms(broyden)= 0.94490E-02
rms(prec ) = 0.18104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7711
3.5590 2.4679 2.1316 1.1542 1.1542 0.9652 0.9652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -3034.27677980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76618891
PAW double counting = 5885.97977292 -5824.52789745
entropy T*S EENTRO = 0.01539109
eigenvalues EBANDS = -569.30061834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33157503 eV
energy without entropy = -91.34696612 energy(sigma->0) = -91.33670540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3355385E-02 (-0.1312848E-03)
number of electron 50.0000126 magnetization
augmentation part 2.0623728 magnetization
Broyden mixing:
rms(total) = 0.47645E-02 rms(broyden)= 0.47625E-02
rms(prec ) = 0.92511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7857
3.7811 2.2994 2.2994 0.9439 1.3910 1.1751 1.1977 1.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -3035.84549618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77745056
PAW double counting = 5881.51638821 -5820.06254186
entropy T*S EENTRO = 0.01545362
eigenvalues EBANDS = -567.74855240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33493042 eV
energy without entropy = -91.35038404 energy(sigma->0) = -91.34008163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.3808858E-02 (-0.1186924E-03)
number of electron 50.0000126 magnetization
augmentation part 2.0629815 magnetization
Broyden mixing:
rms(total) = 0.51609E-02 rms(broyden)= 0.51585E-02
rms(prec ) = 0.74539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
5.2105 2.6163 2.3035 1.4819 1.1163 1.1163 0.9123 0.9908 0.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -3036.32248084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77275408
PAW double counting = 5885.57470372 -5824.12156145
entropy T*S EENTRO = 0.01554125
eigenvalues EBANDS = -567.27006367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33873928 eV
energy without entropy = -91.35428052 energy(sigma->0) = -91.34391969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.6475136E-03 (-0.2950900E-04)
number of electron 50.0000126 magnetization
augmentation part 2.0619153 magnetization
Broyden mixing:
rms(total) = 0.37664E-02 rms(broyden)= 0.37655E-02
rms(prec ) = 0.53886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8432
5.7340 2.7332 2.1706 1.9017 1.1374 1.1374 0.9376 0.9376 0.8715 0.8715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -3036.58713967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78275206
PAW double counting = 5889.58046455 -5828.12982891
entropy T*S EENTRO = 0.01552604
eigenvalues EBANDS = -567.01352850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33938679 eV
energy without entropy = -91.35491283 energy(sigma->0) = -91.34456214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.8669253E-03 (-0.2364664E-04)
number of electron 50.0000126 magnetization
augmentation part 2.0619852 magnetization
Broyden mixing:
rms(total) = 0.14230E-02 rms(broyden)= 0.14206E-02
rms(prec ) = 0.25810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9688
6.7426 3.1018 2.5389 1.9488 1.1677 1.1677 1.1799 0.9922 0.9426 0.9376
0.9376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -3036.56435263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77692395
PAW double counting = 5886.57729680 -5825.12564395
entropy T*S EENTRO = 0.01549829
eigenvalues EBANDS = -567.03234383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34025372 eV
energy without entropy = -91.35575201 energy(sigma->0) = -91.34541981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9432833E-03 (-0.1243111E-04)
number of electron 50.0000126 magnetization
augmentation part 2.0623748 magnetization
Broyden mixing:
rms(total) = 0.15273E-02 rms(broyden)= 0.15267E-02
rms(prec ) = 0.20146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9602
6.9437 3.4010 2.5600 2.0356 1.6834 1.1522 1.1522 0.9321 0.9321 0.9018
0.9139 0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -3036.52769774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77357070
PAW double counting = 5885.96452933 -5824.51187275
entropy T*S EENTRO = 0.01547990
eigenvalues EBANDS = -567.06757407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34119700 eV
energy without entropy = -91.35667690 energy(sigma->0) = -91.34635697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2482735E-03 (-0.2060129E-05)
number of electron 50.0000126 magnetization
augmentation part 2.0624629 magnetization
Broyden mixing:
rms(total) = 0.11541E-02 rms(broyden)= 0.11540E-02
rms(prec ) = 0.14675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0734
7.4216 4.2170 2.7156 2.4618 1.7634 0.9690 0.9690 1.1770 1.1770 1.1088
1.1088 0.9328 0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -3036.48807922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77128084
PAW double counting = 5884.39809453 -5822.94502167
entropy T*S EENTRO = 0.01548569
eigenvalues EBANDS = -567.10557309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34144527 eV
energy without entropy = -91.35693097 energy(sigma->0) = -91.34660717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1516387E-03 (-0.4482094E-05)
number of electron 50.0000126 magnetization
augmentation part 2.0622013 magnetization
Broyden mixing:
rms(total) = 0.55342E-03 rms(broyden)= 0.55227E-03
rms(prec ) = 0.72112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0068
7.5129 4.4086 2.5911 2.5911 1.7931 0.9752 0.9752 1.1759 1.1759 1.2490
0.9819 0.9819 0.9389 0.7441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -3036.48839609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77156295
PAW double counting = 5885.04992144 -5823.59738041
entropy T*S EENTRO = 0.01550231
eigenvalues EBANDS = -567.10517476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34159691 eV
energy without entropy = -91.35709923 energy(sigma->0) = -91.34676435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1567741E-04 (-0.3685563E-06)
number of electron 50.0000126 magnetization
augmentation part 2.0622097 magnetization
Broyden mixing:
rms(total) = 0.43014E-03 rms(broyden)= 0.43010E-03
rms(prec ) = 0.54620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9947
7.7462 4.5154 2.6793 2.5501 1.8839 1.0315 1.0315 1.2909 1.1729 1.1729
1.0463 1.0463 0.9356 0.9356 0.8822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -3036.48943014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77169735
PAW double counting = 5885.16198977 -5823.70941210
entropy T*S EENTRO = 0.01549777
eigenvalues EBANDS = -567.10432288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34161259 eV
energy without entropy = -91.35711036 energy(sigma->0) = -91.34677851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1633559E-04 (-0.4441521E-06)
number of electron 50.0000126 magnetization
augmentation part 2.0622109 magnetization
Broyden mixing:
rms(total) = 0.12137E-03 rms(broyden)= 0.12079E-03
rms(prec ) = 0.16764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0020
7.9102 4.7288 2.7568 2.5253 2.2056 1.8123 1.0146 1.0146 1.1324 1.1324
1.0544 1.0544 0.9475 0.9475 0.8976 0.8976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -3036.49465391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77212889
PAW double counting = 5885.30449918 -5823.85198257
entropy T*S EENTRO = 0.01549359
eigenvalues EBANDS = -567.09948174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34162893 eV
energy without entropy = -91.35712251 energy(sigma->0) = -91.34679345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9131419E-05 (-0.1457007E-06)
number of electron 50.0000126 magnetization
augmentation part 2.0622109 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.37721645
-Hartree energ DENC = -3036.49486791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77211881
PAW double counting = 5885.30661936 -5823.85413063
entropy T*S EENTRO = 0.01549263
eigenvalues EBANDS = -567.09923796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34163806 eV
energy without entropy = -91.35713069 energy(sigma->0) = -91.34680227
--------------------------------------------------------------------------------------------------------
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 -79.7190 2 -79.7130 3 -79.7070 4 -79.7856 5 -93.1536
6 -93.1552 7 -93.1774 8 -93.1700 9 -39.6922 10 -39.6557
11 -39.6861 12 -39.6571 13 -39.7028 14 -39.7223 15 -40.4169
16 -39.6527 17 -39.6554 18 -40.4211
E-fermi : -5.7198 XC(G=0): -2.6039 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3329 2.00000
2 -23.8070 2.00000
3 -23.7958 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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-0.000 -0.000 0.052 -0.083 0.428 0.015 -0.023 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 226.14136 1159.60881 -316.37501 -20.05397 -47.25480 -730.08003
Hartree 899.56976 1625.70719 511.21241 -24.37991 -34.78073 -474.58583
E(xc) -204.43450 -203.96618 -204.81038 0.10913 -0.01054 -0.61109
Local -1701.57300 -3344.46260 -785.58129 48.59747 81.74428 1181.13763
n-local 14.63637 14.24333 15.22682 -0.77043 0.00887 0.87023
augment 7.56867 7.03381 7.97145 -0.01679 0.02596 0.76486
Kinetic 747.30453 731.37626 761.62201 -3.55147 0.41748 22.27582
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2537387 -2.9263171 -3.2009377 -0.0659684 0.1505300 -0.2284150
in kB -5.2130664 -4.6884789 -5.1284699 -0.1056931 0.2411758 -0.3659613
external PRESSURE = -5.0100050 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
-----------------------------------------------------------------------------------------------
-.292E+02 0.176E+03 0.633E+02 0.292E+02 -.189E+03 -.715E+02 0.266E-01 0.127E+02 0.827E+01 0.555E-04 0.540E-04 0.244E-03
-.156E+03 -.518E+02 0.143E+03 0.166E+03 0.551E+02 -.159E+03 -.102E+02 -.330E+01 0.156E+02 0.835E-04 0.137E-03 -.174E-03
0.929E+02 0.651E+02 -.196E+03 -.931E+02 -.724E+02 0.217E+03 0.302E+00 0.738E+01 -.216E+02 -.725E-04 0.486E-04 0.174E-03
0.888E+02 -.146E+03 0.230E+02 -.101E+03 0.152E+03 -.319E+02 0.119E+02 -.582E+01 0.900E+01 0.104E-03 0.202E-03 0.908E-04
0.113E+03 0.141E+03 -.694E+01 -.115E+03 -.144E+03 0.661E+01 0.260E+01 0.238E+01 0.350E+00 -.406E-03 0.602E-04 0.438E-03
-.164E+03 0.879E+02 0.352E+02 0.167E+03 -.896E+02 -.353E+02 -.317E+01 0.173E+01 0.921E-01 0.295E-03 0.686E-03 -.238E-03
0.101E+03 -.978E+02 -.132E+03 -.103E+03 0.995E+02 0.134E+03 0.157E+01 -.173E+01 -.224E+01 0.146E-03 -.138E-04 -.413E-04
-.651E+02 -.158E+03 0.647E+02 0.663E+02 0.161E+03 -.655E+02 -.115E+01 -.322E+01 0.686E+00 0.328E-05 -.377E-03 0.249E-05
0.955E+01 0.424E+02 -.277E+02 -.955E+01 -.451E+02 0.295E+02 -.249E-02 0.267E+01 -.177E+01 -.228E-04 -.185E-04 0.221E-04
0.443E+02 0.148E+02 0.291E+02 -.466E+02 -.148E+02 -.312E+02 0.236E+01 -.249E-01 0.209E+01 0.277E-05 -.177E-05 0.506E-04
-.284E+02 0.269E+02 0.396E+02 0.295E+02 -.284E+02 -.423E+02 -.110E+01 0.151E+01 0.264E+01 0.567E-05 0.190E-04 -.303E-04
-.436E+02 0.121E+02 -.294E+02 0.456E+02 -.122E+02 0.318E+02 -.202E+01 0.213E+00 -.240E+01 -.943E-05 0.442E-04 0.284E-05
0.498E+02 -.189E+02 -.948E+01 -.529E+02 0.197E+02 0.923E+01 0.308E+01 -.795E+00 0.252E+00 0.424E-04 -.889E-05 0.527E-04
-.811E+01 -.243E+02 -.483E+02 0.946E+01 0.255E+02 0.509E+02 -.134E+01 -.120E+01 -.263E+01 -.537E-05 0.128E-04 -.324E-05
-.229E+01 -.175E+02 0.305E+01 0.508E+01 0.214E+02 -.220E+01 -.289E+01 -.396E+01 -.880E+00 0.950E-05 -.465E-04 0.202E-04
0.556E+01 -.302E+02 0.443E+02 -.645E+01 0.316E+02 -.469E+02 0.942E+00 -.147E+01 0.268E+01 0.334E-04 -.626E-05 0.170E-04
-.355E+02 -.366E+02 -.168E+02 0.374E+02 0.383E+02 0.185E+02 -.200E+01 -.180E+01 -.163E+01 -.732E-04 -.328E-04 -.236E-04
0.249E+02 0.532E+01 0.114E+02 -.277E+02 -.917E+01 -.122E+02 0.290E+01 0.398E+01 0.887E+00 0.855E-04 0.461E-04 0.404E-04
-----------------------------------------------------------------------------------------------
-.180E+01 -.926E+01 -.937E+01 0.924E-13 0.355E-14 -.338E-13 0.183E+01 0.927E+01 0.937E+01 0.277E-03 0.805E-03 0.644E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71052 2.28332 4.93000 -0.015883 -0.010661 0.029107
5.88405 4.58314 4.10918 -0.041093 -0.003270 0.049944
3.14279 3.47781 6.80787 0.046303 0.002402 -0.101307
3.77049 5.69287 5.39087 -0.012025 -0.005336 0.036038
3.30093 2.20698 5.76694 0.005133 -0.025581 0.028359
6.12140 3.00305 4.50025 -0.049039 0.008120 -0.001296
3.00812 5.11830 6.72759 -0.017549 0.010707 0.021086
5.11930 5.98499 4.50196 0.070939 0.073463 -0.080697
3.30231 0.96724 6.58557 -0.000853 0.013327 -0.002396
2.18319 2.22329 4.78120 0.008343 -0.003336 0.013795
6.63057 2.31135 3.29320 0.028215 -0.015849 -0.040498
7.08002 2.90766 5.63937 -0.020470 0.036508 -0.018702
1.57330 5.49010 6.61097 0.001816 0.009035 0.004174
3.63620 5.67855 7.95380 -0.002755 -0.002149 0.004454
3.16313 8.94862 4.65829 -0.090582 -0.093359 -0.026042
4.68366 6.66351 3.24999 0.050051 -0.089410 0.040267
6.06562 6.83634 5.27919 -0.035315 -0.023912 0.020826
2.72526 8.34807 4.52433 0.074763 0.119302 0.022890
-----------------------------------------------------------------------------------
total drift: 0.026112 0.010551 0.004530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3416380566 eV
energy without entropy= -91.3571306868 energy(sigma->0) = -91.34680227
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.980 0.004 4.218
2 1.236 2.973 0.005 4.214
3 1.239 2.964 0.005 4.209
4 1.234 2.979 0.005 4.218
5 0.672 0.954 0.304 1.931
6 0.671 0.955 0.307 1.932
7 0.673 0.956 0.305 1.934
8 0.671 0.953 0.306 1.931
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 160.188
User time (sec): 159.260
System time (sec): 0.928
Elapsed time (sec): 160.381
Maximum memory used (kb): 891860.
Average memory used (kb): N/A
Minor page faults: 172073
Major page faults: 0
Voluntary context switches: 3392