./iterations/neb0_image07_iter220_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 06:45:54
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 0.496- 6 1.63 5 1.64
2 0.596 0.461 0.424- 8 1.64 6 1.65
3 0.309 0.349 0.676- 7 1.65 5 1.65
4 0.352 0.550 0.502- 8 1.64 7 1.65
5 0.334 0.217 0.581- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.616 0.300 0.453- 11 1.48 12 1.49 1 1.63 2 1.65
7 0.291 0.511 0.650- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.590 0.434- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.344 0.100 0.671- 5 1.48
10 0.223 0.204 0.484- 5 1.48
11 0.660 0.233 0.328- 6 1.48
12 0.716 0.287 0.563- 6 1.49
13 0.147 0.549 0.650- 7 1.49
14 0.367 0.580 0.758- 7 1.49
15 0.342 0.919 0.502- 18 0.75
16 0.468 0.637 0.296- 8 1.48
17 0.559 0.693 0.520- 8 1.49
18 0.315 0.863 0.544- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474561020 0.229100670 0.495856290
0.596209040 0.460639840 0.424390590
0.308973270 0.349047110 0.676031280
0.351927800 0.550353250 0.501699740
0.334437630 0.216514440 0.580995990
0.615581390 0.299689970 0.452785670
0.291207590 0.510609970 0.650177040
0.495998160 0.590234440 0.433817410
0.343506530 0.099691090 0.671054740
0.222598620 0.203854240 0.484160390
0.660484870 0.233377590 0.327859680
0.715679400 0.286903640 0.562548570
0.147364170 0.549274570 0.649886920
0.367102760 0.580400100 0.757895230
0.342152640 0.919194020 0.501738210
0.468403590 0.637222460 0.296219120
0.559297020 0.693397520 0.520396330
0.314600400 0.863012890 0.543544570
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)
0.47456102 0.22910067 0.49585629
0.59620904 0.46063984 0.42439059
0.30897327 0.34904711 0.67603128
0.35192780 0.55035325 0.50169974
0.33443763 0.21651444 0.58099599
0.61558139 0.29968997 0.45278567
0.29120759 0.51060997 0.65017704
0.49599816 0.59023444 0.43381741
0.34350653 0.09969109 0.67105474
0.22259862 0.20385424 0.48416039
0.66048487 0.23337759 0.32785968
0.71567940 0.28690364 0.56254857
0.14736417 0.54927457 0.64988692
0.36710276 0.58040010 0.75789523
0.34215264 0.91919402 0.50173821
0.46840359 0.63722246 0.29621912
0.55929702 0.69339752 0.52039633
0.31460040 0.86301289 0.54354457
position of ions in cartesian coordinates (Angst):
4.74561020 2.29100670 4.95856290
5.96209040 4.60639840 4.24390590
3.08973270 3.49047110 6.76031280
3.51927800 5.50353250 5.01699740
3.34437630 2.16514440 5.80995990
6.15581390 2.99689970 4.52785670
2.91207590 5.10609970 6.50177040
4.95998160 5.90234440 4.33817410
3.43506530 0.99691090 6.71054740
2.22598620 2.03854240 4.84160390
6.60484870 2.33377590 3.27859680
7.15679400 2.86903640 5.62548570
1.47364170 5.49274570 6.49886920
3.67102760 5.80400100 7.57895230
3.42152640 9.19194020 5.01738210
4.68403590 6.37222460 2.96219120
5.59297020 6.93397520 5.20396330
3.14600400 8.63012890 5.43544570
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4067 (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) : 0.3715394E+03 (-0.1432538E+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 = 1100.41571177
-Hartree energ DENC = -2891.44134130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17422267
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00215518
eigenvalues EBANDS = -270.33184755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.53940840 eV
energy without entropy = 371.54156358 energy(sigma->0) = 371.54012679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3677564E+03 (-0.3557421E+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 = 1100.41571177
-Hartree energ DENC = -2891.44134130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17422267
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01204662
eigenvalues EBANDS = -638.10241821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.78303954 eV
energy without entropy = 3.77099292 energy(sigma->0) = 3.77902400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003542E+03 (-0.1000504E+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 = 1100.41571177
-Hartree energ DENC = -2891.44134130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17422267
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01532635
eigenvalues EBANDS = -738.45988911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.57115163 eV
energy without entropy = -96.58647798 energy(sigma->0) = -96.57626041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4544369E+01 (-0.4532686E+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 = 1100.41571177
-Hartree energ DENC = -2891.44134130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17422267
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01951187
eigenvalues EBANDS = -743.00844401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11552100 eV
energy without entropy = -101.13503287 energy(sigma->0) = -101.12202496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9100162E-01 (-0.9094615E-01)
number of electron 50.0000027 magnetization
augmentation part 2.6929703 magnetization
Broyden mixing:
rms(total) = 0.22679E+01 rms(broyden)= 0.22670E+01
rms(prec ) = 0.27694E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -2891.44134130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17422267
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01918931
eigenvalues EBANDS = -743.09912306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20652262 eV
energy without entropy = -101.22571193 energy(sigma->0) = -101.21291906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) : 0.8618484E+01 (-0.3066611E+01)
number of electron 50.0000024 magnetization
augmentation part 2.1252076 magnetization
Broyden mixing:
rms(total) = 0.11880E+01 rms(broyden)= 0.11876E+01
rms(prec ) = 0.13199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
1.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -2992.88445795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98598693
PAW double counting = 3156.77361678 -3095.15562093
entropy T*S EENTRO = 0.01926647
eigenvalues EBANDS = -638.37769335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58803908 eV
energy without entropy = -92.60730555 energy(sigma->0) = -92.59446124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8540162E+00 (-0.1740202E+00)
number of electron 50.0000024 magnetization
augmentation part 2.0389972 magnetization
Broyden mixing:
rms(total) = 0.48011E+00 rms(broyden)= 0.48005E+00
rms(prec ) = 0.58353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
1.1158 1.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3019.34736831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15841983
PAW double counting = 4874.32125740 -4812.82708894
entropy T*S EENTRO = 0.01725551
eigenvalues EBANDS = -613.10736134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73402289 eV
energy without entropy = -91.75127840 energy(sigma->0) = -91.73977472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3730633E+00 (-0.5440923E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0593888 magnetization
Broyden mixing:
rms(total) = 0.16142E+00 rms(broyden)= 0.16141E+00
rms(prec ) = 0.22032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1949 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3034.88020897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44982037
PAW double counting = 5649.11817782 -5587.63358975
entropy T*S EENTRO = 0.01508060
eigenvalues EBANDS = -598.48110258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36095955 eV
energy without entropy = -91.37604015 energy(sigma->0) = -91.36598642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8060928E-01 (-0.1310153E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0605720 magnetization
Broyden mixing:
rms(total) = 0.42086E-01 rms(broyden)= 0.42065E-01
rms(prec ) = 0.84719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
2.4302 1.0942 1.0942 1.6679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3050.60366775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44811897
PAW double counting = 5950.01277786 -5888.58394012
entropy T*S EENTRO = 0.01445819
eigenvalues EBANDS = -583.61896040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28035028 eV
energy without entropy = -91.29480847 energy(sigma->0) = -91.28516968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8610397E-02 (-0.4020093E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0508646 magnetization
Broyden mixing:
rms(total) = 0.28662E-01 rms(broyden)= 0.28652E-01
rms(prec ) = 0.52131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
2.4719 2.4719 0.9568 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3060.14477734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81923027
PAW double counting = 5963.35315270 -5901.93617808
entropy T*S EENTRO = 0.01482430
eigenvalues EBANDS = -574.42885470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27173988 eV
energy without entropy = -91.28656418 energy(sigma->0) = -91.27668131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4183784E-02 (-0.1068221E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0570697 magnetization
Broyden mixing:
rms(total) = 0.13380E-01 rms(broyden)= 0.13373E-01
rms(prec ) = 0.29449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6229
2.7524 1.9852 1.6779 0.9728 1.1744 1.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3061.76020199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74807163
PAW double counting = 5887.41618106 -5825.95562279
entropy T*S EENTRO = 0.01502121
eigenvalues EBANDS = -572.79023577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27592367 eV
energy without entropy = -91.29094488 energy(sigma->0) = -91.28093074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3028061E-02 (-0.2510111E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0565149 magnetization
Broyden mixing:
rms(total) = 0.87565E-02 rms(broyden)= 0.87558E-02
rms(prec ) = 0.18287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7838
3.6163 2.5650 2.0213 0.9966 0.9966 1.1455 1.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3064.68164771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84856237
PAW double counting = 5906.78642077 -5845.32532376
entropy T*S EENTRO = 0.01482107
eigenvalues EBANDS = -569.97264743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27895173 eV
energy without entropy = -91.29377280 energy(sigma->0) = -91.28389208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3794019E-02 (-0.1344546E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0561627 magnetization
Broyden mixing:
rms(total) = 0.57541E-02 rms(broyden)= 0.57526E-02
rms(prec ) = 0.10143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7443
3.6944 2.3781 2.1828 0.9380 1.1533 1.1533 1.2273 1.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3066.28129707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85045111
PAW double counting = 5897.42102375 -5835.95425772
entropy T*S EENTRO = 0.01482643
eigenvalues EBANDS = -568.38435522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28274575 eV
energy without entropy = -91.29757218 energy(sigma->0) = -91.28768789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.3227548E-02 (-0.1007109E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0562006 magnetization
Broyden mixing:
rms(total) = 0.48276E-02 rms(broyden)= 0.48251E-02
rms(prec ) = 0.74531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8373
5.0428 2.5425 2.3493 0.9164 1.0580 1.1874 1.1874 1.1261 1.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3066.79229439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85521847
PAW double counting = 5903.80487340 -5842.34024026
entropy T*S EENTRO = 0.01518166
eigenvalues EBANDS = -567.87957514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28597329 eV
energy without entropy = -91.30115495 energy(sigma->0) = -91.29103385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1324556E-02 (-0.3705341E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0550853 magnetization
Broyden mixing:
rms(total) = 0.37973E-02 rms(broyden)= 0.37961E-02
rms(prec ) = 0.54429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8611
5.7185 2.7318 2.1857 1.9144 1.1336 1.1336 0.9512 0.9512 0.9454 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3067.16550816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86586143
PAW double counting = 5909.34986031 -5847.88838278
entropy T*S EENTRO = 0.01509212
eigenvalues EBANDS = -567.51508372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28729785 eV
energy without entropy = -91.30238996 energy(sigma->0) = -91.29232855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1143979E-02 (-0.2154937E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0552854 magnetization
Broyden mixing:
rms(total) = 0.14641E-02 rms(broyden)= 0.14626E-02
rms(prec ) = 0.25070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9852
6.7881 3.1043 2.5269 2.0274 1.1644 1.1644 1.1138 0.9392 0.9896 1.0096
1.0096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3067.12794570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85712522
PAW double counting = 5905.70100358 -5844.23866825
entropy T*S EENTRO = 0.01502884
eigenvalues EBANDS = -567.54584850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28844183 eV
energy without entropy = -91.30347067 energy(sigma->0) = -91.29345144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8169049E-03 (-0.1086023E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0557423 magnetization
Broyden mixing:
rms(total) = 0.12626E-02 rms(broyden)= 0.12618E-02
rms(prec ) = 0.17414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0108
7.1511 3.4445 2.5605 2.1824 1.5967 1.0123 1.0123 1.1476 1.1476 0.9813
0.9813 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3067.07414036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85289539
PAW double counting = 5904.14954675 -5842.68601383
entropy T*S EENTRO = 0.01500253
eigenvalues EBANDS = -567.59741218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28925873 eV
energy without entropy = -91.30426127 energy(sigma->0) = -91.29425958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2879959E-03 (-0.2457334E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0556649 magnetization
Broyden mixing:
rms(total) = 0.60877E-03 rms(broyden)= 0.60867E-03
rms(prec ) = 0.80918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0859
7.4166 4.2533 2.6329 2.5738 1.8635 1.0411 1.0411 1.1599 1.1599 1.0789
1.0789 0.9359 0.8813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3067.04967653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85180201
PAW double counting = 5903.72235139 -5842.25865416
entropy T*S EENTRO = 0.01503928
eigenvalues EBANDS = -567.62127168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28954673 eV
energy without entropy = -91.30458601 energy(sigma->0) = -91.29455982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1177866E-03 (-0.2383922E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0555403 magnetization
Broyden mixing:
rms(total) = 0.44349E-03 rms(broyden)= 0.44299E-03
rms(prec ) = 0.57582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0223
7.6069 4.4050 2.6465 2.4373 1.8958 1.0526 1.0526 1.1570 1.1570 1.1205
0.9918 0.9918 0.8986 0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3067.04264441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85178164
PAW double counting = 5904.05805520 -5842.59434642
entropy T*S EENTRO = 0.01505937
eigenvalues EBANDS = -567.62843286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28966452 eV
energy without entropy = -91.30472389 energy(sigma->0) = -91.29468431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1381716E-04 (-0.1805664E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0555383 magnetization
Broyden mixing:
rms(total) = 0.22521E-03 rms(broyden)= 0.22518E-03
rms(prec ) = 0.31047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0485
7.8028 4.5888 2.5866 2.5866 1.9592 1.4370 1.4370 1.0674 1.0674 1.1650
1.1650 1.0105 1.0105 0.9492 0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3067.04575655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85204709
PAW double counting = 5904.29771381 -5842.83412911
entropy T*S EENTRO = 0.01504436
eigenvalues EBANDS = -567.62546090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28967833 eV
energy without entropy = -91.30472270 energy(sigma->0) = -91.29469312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.2509331E-04 (-0.5926134E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0555597 magnetization
Broyden mixing:
rms(total) = 0.24570E-03 rms(broyden)= 0.24539E-03
rms(prec ) = 0.31553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0504
7.9304 4.8791 2.8908 2.6053 2.0606 1.8785 1.1138 1.1138 1.1133 1.1133
1.1551 1.1551 0.9899 0.9899 0.9088 0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3067.04460123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85198924
PAW double counting = 5904.28068836 -5842.81720633
entropy T*S EENTRO = 0.01502822
eigenvalues EBANDS = -567.62646465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28970343 eV
energy without entropy = -91.30473165 energy(sigma->0) = -91.29471283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4196864E-05 (-0.9808570E-07)
number of electron 50.0000024 magnetization
augmentation part 2.0555597 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.41571177
-Hartree energ DENC = -3067.04622882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85208394
PAW double counting = 5904.46213840 -5842.99871957
entropy T*S EENTRO = 0.01503951
eigenvalues EBANDS = -567.62488405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28970762 eV
energy without entropy = -91.30474713 energy(sigma->0) = -91.29472079
--------------------------------------------------------------------------------------------------------
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 -79.7604 2 -79.6984 3 -79.7103 4 -79.7580 5 -93.1451
6 -93.1517 7 -93.1827 8 -93.1165 9 -39.7031 10 -39.6871
11 -39.6768 12 -39.6363 13 -39.7418 14 -39.7230 15 -40.5580
16 -39.7199 17 -39.6587 18 -40.5461
E-fermi : -5.7181 XC(G=0): -2.5775 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3613 2.00000
2 -23.8277 2.00000
3 -23.8040 2.00000
4 -23.2724 2.00000
5 -14.2479 2.00000
6 -13.1005 2.00000
7 -12.9897 2.00000
8 -11.0571 2.00000
9 -10.3616 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
13.694 -16.779 -0.029 -0.020 -0.002 0.036 0.026 0.002
-16.779 20.590 0.036 0.026 0.002 -0.046 -0.033 -0.003
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-0.020 0.026 0.013 -10.262 0.062 -0.017 12.678 -0.082
-0.002 0.002 -0.040 0.062 -10.368 0.054 -0.082 12.820
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0.002 -0.003 0.054 -0.082 12.820 -0.072 0.111 -15.774
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.101 0.068 0.008 0.041 0.027 0.003
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0.008 0.005 0.080 -0.121 2.492 0.055 -0.084 0.427
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0.003 0.001 0.055 -0.084 0.427 0.016 -0.024 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 328.44909 1151.58561 -379.62111 -72.97683 -139.83195 -688.67391
Hartree 981.46524 1624.18316 461.39872 -54.32442 -90.08184 -447.61912
E(xc) -204.51060 -204.08549 -204.88645 0.03289 -0.17707 -0.61425
Local -1884.88340 -3336.63485 -672.26077 128.36940 222.61428 1112.81395
n-local 15.06001 14.83825 15.69003 -0.73344 0.72548 0.98652
augment 7.40242 6.97925 7.90193 0.07421 0.13393 0.71906
Kinetic 746.87873 733.58416 761.24716 -0.26388 6.50047 22.13538
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6054534 -2.0168606 -2.9974297 0.1779285 -0.1167016 -0.2523593
in kB -4.1743984 -3.2313683 -4.8024139 0.2850730 -0.1869767 -0.4043244
external PRESSURE = -4.0693935 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.176E+03 0.589E+02 0.349E+02 -.187E+03 -.672E+02 0.588E+00 0.116E+02 0.846E+01 0.116E-03 -.117E-03 -.117E-03
-.186E+03 -.658E+02 0.101E+03 0.201E+03 0.716E+02 -.109E+03 -.158E+02 -.585E+01 0.733E+01 0.167E-03 0.108E-03 -.187E-03
0.960E+02 0.552E+02 -.207E+03 -.970E+02 -.613E+02 0.230E+03 0.104E+01 0.609E+01 -.232E+02 -.239E-03 0.112E-03 -.154E-03
0.130E+03 -.123E+03 0.817E+02 -.146E+03 0.123E+03 -.968E+02 0.164E+02 -.287E+00 0.153E+02 0.458E-04 0.203E-03 -.154E-03
0.102E+03 0.147E+03 -.175E+02 -.105E+03 -.150E+03 0.178E+02 0.277E+01 0.286E+01 -.197E+00 -.127E-03 -.432E-03 -.147E-03
-.165E+03 0.887E+02 0.382E+02 0.168E+03 -.904E+02 -.384E+02 -.284E+01 0.186E+01 0.187E+00 0.150E-03 0.514E-03 -.176E-03
0.101E+03 -.109E+03 -.125E+03 -.102E+03 0.111E+03 0.127E+03 0.862E+00 -.197E+01 -.203E+01 0.551E-05 0.542E-03 -.130E-03
-.538E+02 -.160E+03 0.788E+02 0.541E+02 0.163E+03 -.794E+02 -.214E+00 -.304E+01 0.555E+00 0.146E-03 -.298E-03 -.117E-04
0.612E+01 0.407E+02 -.319E+02 -.590E+01 -.433E+02 0.340E+02 -.197E+00 0.258E+01 -.199E+01 -.162E-04 -.774E-04 0.541E-05
0.439E+02 0.195E+02 0.280E+02 -.463E+02 -.198E+02 -.301E+02 0.241E+01 0.270E+00 0.208E+01 -.166E-04 -.209E-04 -.322E-06
-.272E+02 0.262E+02 0.412E+02 0.282E+02 -.277E+02 -.440E+02 -.960E+00 0.144E+01 0.271E+01 0.202E-04 0.579E-05 -.285E-04
-.437E+02 0.127E+02 -.286E+02 0.458E+02 -.130E+02 0.309E+02 -.212E+01 0.251E+00 -.232E+01 0.142E-04 0.278E-04 -.861E-05
0.491E+02 -.196E+02 -.117E+02 -.521E+02 0.203E+02 0.117E+02 0.307E+01 -.839E+00 0.130E-01 0.342E-05 0.196E-04 0.283E-04
-.110E+02 -.290E+02 -.460E+02 0.126E+02 0.304E+02 0.482E+02 -.160E+01 -.146E+01 -.230E+01 -.110E-06 0.624E-04 0.311E-04
-.441E+00 -.104E+02 0.151E+02 0.226E+01 0.141E+02 -.178E+02 -.184E+01 -.374E+01 0.279E+01 0.224E-04 -.245E-04 0.308E-04
0.316E+01 -.265E+02 0.488E+02 -.378E+01 0.276E+02 -.518E+02 0.610E+00 -.101E+01 0.302E+01 0.307E-04 0.110E-04 -.801E-05
-.279E+02 -.412E+02 -.175E+02 0.293E+02 0.434E+02 0.193E+02 -.133E+01 -.220E+01 -.186E+01 -.336E-04 0.480E-05 -.230E-04
0.162E+02 0.823E+01 -.121E+02 -.180E+02 -.119E+02 0.148E+02 0.185E+01 0.374E+01 -.280E+01 0.460E-04 0.221E-04 0.708E-05
-----------------------------------------------------------------------------------------------
-.266E+01 -.103E+02 -.580E+01 -.391E-13 -.110E-12 -.284E-13 0.266E+01 0.103E+02 0.581E+01 0.334E-03 0.662E-03 -.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74561 2.29101 4.95856 -0.209801 -0.091271 0.129709
5.96209 4.60640 4.24391 -0.036503 -0.113892 0.016752
3.08973 3.49047 6.76031 -0.000028 -0.002209 -0.085409
3.51928 5.50353 5.01700 -0.228634 -0.075385 0.205260
3.34438 2.16514 5.80996 0.087350 0.081171 0.052503
6.15581 2.99690 4.52786 0.136583 0.134657 -0.019520
2.91208 5.10610 6.50177 -0.023461 0.131477 0.000532
4.95998 5.90234 4.33817 0.152760 0.072115 -0.028391
3.43507 0.99691 6.71055 0.018960 -0.024764 0.083695
2.22599 2.03854 4.84160 -0.025072 -0.041307 -0.079916
6.60485 2.33378 3.27860 0.048051 0.019005 -0.029997
7.15679 2.86904 5.62549 -0.035029 -0.064625 -0.017123
1.47364 5.49275 6.49887 0.046787 -0.081378 0.010522
3.67103 5.80400 7.57895 -0.017800 0.021863 -0.039693
3.42153 9.19194 5.01738 -0.024699 -0.107903 0.003403
4.68404 6.37222 2.96219 -0.004288 0.085151 -0.066055
5.59297 6.93398 5.20396 0.102886 0.025183 -0.067816
3.14600 8.63013 5.43545 0.011937 0.032112 -0.068457
-----------------------------------------------------------------------------------
total drift: -0.001620 0.006056 0.005056
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2897076228 eV
energy without entropy= -91.3047471344 energy(sigma->0) = -91.29472079
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.004 4.220
2 1.235 2.975 0.005 4.215
3 1.240 2.964 0.006 4.209
4 1.239 2.967 0.006 4.211
5 0.674 0.957 0.304 1.934
6 0.671 0.956 0.310 1.937
7 0.675 0.957 0.300 1.932
8 0.675 0.962 0.309 1.946
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.18 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.689
User time (sec): 157.897
System time (sec): 0.792
Elapsed time (sec): 158.843
Maximum memory used (kb): 895304.
Average memory used (kb): N/A
Minor page faults: 149660
Major page faults: 0
Voluntary context switches: 2256