./iterations/neb0_image08_iter143_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 03:09:17
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 0.225 0.493- 6 1.64 5 1.64
2 0.580 0.460 0.407- 6 1.64 8 1.64
3 0.322 0.350 0.680- 7 1.64 5 1.65
4 0.376 0.576 0.543- 8 1.64 7 1.64
5 0.331 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.608 0.303 0.448- 11 1.48 12 1.48 1 1.64 2 1.64
7 0.301 0.512 0.674- 14 1.48 13 1.48 4 1.64 3 1.64
8 0.510 0.602 0.452- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.328 0.096 0.657- 5 1.49
10 0.217 0.225 0.481- 5 1.49
11 0.662 0.232 0.330- 6 1.48
12 0.704 0.301 0.561- 6 1.48
13 0.158 0.546 0.660- 7 1.48
14 0.362 0.568 0.797- 7 1.48
15 0.327 0.879 0.446- 18 0.75
16 0.466 0.674 0.332- 8 1.48
17 0.607 0.680 0.533- 8 1.49
18 0.280 0.822 0.461- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471253600 0.225183830 0.492562940
0.579573990 0.459961090 0.406988210
0.321508430 0.349500080 0.679526700
0.376330720 0.576019040 0.542960680
0.330783810 0.220512040 0.577022550
0.608170370 0.303410290 0.447810860
0.301324610 0.512389130 0.674411950
0.510339050 0.602066030 0.452126250
0.327998740 0.095598070 0.657301540
0.216943150 0.224629540 0.480556450
0.662283560 0.232355310 0.329766730
0.704020550 0.301281070 0.561053850
0.157750000 0.545975060 0.659975270
0.362129640 0.568351560 0.797231630
0.326528980 0.878838180 0.445994820
0.465633010 0.674417420 0.331560760
0.607461690 0.680374580 0.532893780
0.280052300 0.821655610 0.461312920
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)
0.47125360 0.22518383 0.49256294
0.57957399 0.45996109 0.40698821
0.32150843 0.34950008 0.67952670
0.37633072 0.57601904 0.54296068
0.33078381 0.22051204 0.57702255
0.60817037 0.30341029 0.44781086
0.30132461 0.51238913 0.67441195
0.51033905 0.60206603 0.45212625
0.32799874 0.09559807 0.65730154
0.21694315 0.22462954 0.48055645
0.66228356 0.23235531 0.32976673
0.70402055 0.30128107 0.56105385
0.15775000 0.54597506 0.65997527
0.36212964 0.56835156 0.79723163
0.32652898 0.87883818 0.44599482
0.46563301 0.67441742 0.33156076
0.60746169 0.68037458 0.53289378
0.28005230 0.82165561 0.46131292
position of ions in cartesian coordinates (Angst):
4.71253600 2.25183830 4.92562940
5.79573990 4.59961090 4.06988210
3.21508430 3.49500080 6.79526700
3.76330720 5.76019040 5.42960680
3.30783810 2.20512040 5.77022550
6.08170370 3.03410290 4.47810860
3.01324610 5.12389130 6.74411950
5.10339050 6.02066030 4.52126250
3.27998740 0.95598070 6.57301540
2.16943150 2.24629540 4.80556450
6.62283560 2.32355310 3.29766730
7.04020550 3.01281070 5.61053850
1.57750000 5.45975060 6.59975270
3.62129640 5.68351560 7.97231630
3.26528980 8.78838180 4.45994820
4.65633010 6.74417420 3.31560760
6.07461690 6.80374580 5.32893780
2.80052300 8.21655610 4.61312920
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3751775E+03 (-0.1428505E+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 = 1081.76758826
-Hartree energ DENC = -2872.09724357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14581084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00652395
eigenvalues EBANDS = -267.36997852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.17751895 eV
energy without entropy = 375.17099500 energy(sigma->0) = 375.17534430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3715847E+03 (-0.3592879E+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 = 1081.76758826
-Hartree energ DENC = -2872.09724357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14581084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00150959
eigenvalues EBANDS = -638.94970725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.59277586 eV
energy without entropy = 3.59126627 energy(sigma->0) = 3.59227266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1003354E+03 (-0.1000170E+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 = 1081.76758826
-Hartree energ DENC = -2872.09724357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14581084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01467633
eigenvalues EBANDS = -739.29825114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74260129 eV
energy without entropy = -96.75727762 energy(sigma->0) = -96.74749340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4514375E+01 (-0.4502924E+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 = 1081.76758826
-Hartree energ DENC = -2872.09724357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14581084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01872815
eigenvalues EBANDS = -743.81667818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25697650 eV
energy without entropy = -101.27570465 energy(sigma->0) = -101.26321922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8853777E-01 (-0.8850177E-01)
number of electron 50.0000106 magnetization
augmentation part 2.7016289 magnetization
Broyden mixing:
rms(total) = 0.22781E+01 rms(broyden)= 0.22772E+01
rms(prec ) = 0.27810E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -2872.09724357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14581084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01833071
eigenvalues EBANDS = -743.90481851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34551427 eV
energy without entropy = -101.36384499 energy(sigma->0) = -101.35162451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8691468E+01 (-0.3085552E+01)
number of electron 50.0000090 magnetization
augmentation part 2.1343952 magnetization
Broyden mixing:
rms(total) = 0.11925E+01 rms(broyden)= 0.11921E+01
rms(prec ) = 0.13254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
1.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -2974.22443778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98889374
PAW double counting = 3168.07101733 -3106.47106856
entropy T*S EENTRO = 0.01902075
eigenvalues EBANDS = -638.44021135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65404643 eV
energy without entropy = -92.67306718 energy(sigma->0) = -92.66038668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8784765E+00 (-0.1729489E+00)
number of electron 50.0000089 magnetization
augmentation part 2.0475253 magnetization
Broyden mixing:
rms(total) = 0.48069E+00 rms(broyden)= 0.48062E+00
rms(prec ) = 0.58458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
1.1162 1.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3001.05942396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19429191
PAW double counting = 4904.99262557 -4843.52657227
entropy T*S EENTRO = 0.01633672
eigenvalues EBANDS = -612.79556735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77556993 eV
energy without entropy = -91.79190664 energy(sigma->0) = -91.78101550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3799493E+00 (-0.5556629E-01)
number of electron 50.0000090 magnetization
augmentation part 2.0669060 magnetization
Broyden mixing:
rms(total) = 0.16121E+00 rms(broyden)= 0.16119E+00
rms(prec ) = 0.22015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1915 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3016.75554509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50342373
PAW double counting = 5687.45172899 -5625.99901817
entropy T*S EENTRO = 0.01447858
eigenvalues EBANDS = -598.01342809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39562061 eV
energy without entropy = -91.41009919 energy(sigma->0) = -91.40044680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8049505E-01 (-0.1320968E-01)
number of electron 50.0000089 magnetization
augmentation part 2.0691720 magnetization
Broyden mixing:
rms(total) = 0.42325E-01 rms(broyden)= 0.42304E-01
rms(prec ) = 0.85258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5819
2.4371 1.0995 1.0995 1.6916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3032.41883901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49977722
PAW double counting = 5989.82230473 -5928.42345600
entropy T*S EENTRO = 0.01431234
eigenvalues EBANDS = -583.21196429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31512556 eV
energy without entropy = -91.32943790 energy(sigma->0) = -91.31989634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8280338E-02 (-0.4511683E-02)
number of electron 50.0000089 magnetization
augmentation part 2.0585116 magnetization
Broyden mixing:
rms(total) = 0.30185E-01 rms(broyden)= 0.30172E-01
rms(prec ) = 0.52903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6453
2.4766 2.4766 0.9501 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3042.36941656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89207698
PAW double counting = 6004.71399091 -5943.33077760
entropy T*S EENTRO = 0.01467164
eigenvalues EBANDS = -573.63013005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30684522 eV
energy without entropy = -91.32151686 energy(sigma->0) = -91.31173577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4467985E-02 (-0.1210283E-02)
number of electron 50.0000089 magnetization
augmentation part 2.0652396 magnetization
Broyden mixing:
rms(total) = 0.13358E-01 rms(broyden)= 0.13350E-01
rms(prec ) = 0.29267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6443
2.7860 1.8872 1.8872 0.9594 1.1731 1.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3043.58320388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80316654
PAW double counting = 5925.74839184 -5864.31910937
entropy T*S EENTRO = 0.01462044
eigenvalues EBANDS = -572.37791823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31131321 eV
energy without entropy = -91.32593365 energy(sigma->0) = -91.31618669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3076588E-02 (-0.2812090E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0657701 magnetization
Broyden mixing:
rms(total) = 0.10408E-01 rms(broyden)= 0.10407E-01
rms(prec ) = 0.19064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7450
3.4473 2.5349 1.9769 0.9860 0.9860 1.1420 1.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3046.50299962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90036311
PAW double counting = 5942.69806433 -5881.26614014
entropy T*S EENTRO = 0.01454639
eigenvalues EBANDS = -569.56096332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31438979 eV
energy without entropy = -91.32893619 energy(sigma->0) = -91.31923859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3387526E-02 (-0.1049568E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0644494 magnetization
Broyden mixing:
rms(total) = 0.50530E-02 rms(broyden)= 0.50518E-02
rms(prec ) = 0.97414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8161
4.0937 2.4681 2.2135 0.9456 1.2135 1.2135 1.1904 1.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3047.99847519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90767239
PAW double counting = 5938.46987564 -5877.03647084
entropy T*S EENTRO = 0.01458554
eigenvalues EBANDS = -568.07770431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31777732 eV
energy without entropy = -91.33236286 energy(sigma->0) = -91.32263917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3342971E-02 (-0.8874428E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0631742 magnetization
Broyden mixing:
rms(total) = 0.38038E-02 rms(broyden)= 0.38006E-02
rms(prec ) = 0.61815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8748
5.2584 2.6391 2.3152 1.3671 0.9149 1.1102 1.1102 1.0790 1.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3048.80443522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92233032
PAW double counting = 5947.45109168 -5886.02073565
entropy T*S EENTRO = 0.01466784
eigenvalues EBANDS = -567.28677872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32112029 eV
energy without entropy = -91.33578813 energy(sigma->0) = -91.32600957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1383734E-02 (-0.1940542E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0626558 magnetization
Broyden mixing:
rms(total) = 0.37905E-02 rms(broyden)= 0.37899E-02
rms(prec ) = 0.53038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
6.0476 2.7973 2.3285 1.8519 1.1651 1.1651 1.1014 1.1014 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3049.00319079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92634263
PAW double counting = 5949.34612208 -5887.91693427
entropy T*S EENTRO = 0.01463479
eigenvalues EBANDS = -567.09221792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32250403 eV
energy without entropy = -91.33713882 energy(sigma->0) = -91.32738229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1408095E-02 (-0.3397142E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0638149 magnetization
Broyden mixing:
rms(total) = 0.16267E-02 rms(broyden)= 0.16240E-02
rms(prec ) = 0.24820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0100
6.8695 3.1786 2.5557 2.0001 1.1586 1.1586 1.2330 0.9500 0.9500 1.0280
1.0280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3048.86545118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91251895
PAW double counting = 5942.89267404 -5881.46064999
entropy T*S EENTRO = 0.01459916
eigenvalues EBANDS = -567.22034256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32391212 eV
energy without entropy = -91.33851128 energy(sigma->0) = -91.32877851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4995942E-03 (-0.7615226E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0641194 magnetization
Broyden mixing:
rms(total) = 0.14395E-02 rms(broyden)= 0.14390E-02
rms(prec ) = 0.18661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0117
6.9695 3.4016 2.5432 2.3916 1.5648 1.0542 1.0542 0.9251 1.0233 1.0233
1.0949 1.0949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3048.85094729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91065346
PAW double counting = 5942.70830309 -5881.27619686
entropy T*S EENTRO = 0.01462157
eigenvalues EBANDS = -567.23358514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32441172 eV
energy without entropy = -91.33903329 energy(sigma->0) = -91.32928557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2725612E-03 (-0.4849841E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0638758 magnetization
Broyden mixing:
rms(total) = 0.91046E-03 rms(broyden)= 0.91003E-03
rms(prec ) = 0.11241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0333
7.3146 4.0717 2.6488 2.3813 1.7529 1.1632 1.1632 1.0842 1.0842 0.9225
0.9225 0.9621 0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3048.83240589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90966834
PAW double counting = 5942.85917297 -5881.42748004
entropy T*S EENTRO = 0.01463039
eigenvalues EBANDS = -567.25100950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32468428 eV
energy without entropy = -91.33931467 energy(sigma->0) = -91.32956107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5132643E-04 (-0.6827527E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0637281 magnetization
Broyden mixing:
rms(total) = 0.43504E-03 rms(broyden)= 0.43488E-03
rms(prec ) = 0.58162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0418
7.6620 4.3431 2.7345 2.3897 1.9147 1.0414 1.0414 1.0428 0.9553 0.9553
1.1357 1.1357 1.1170 1.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3048.84531087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91088800
PAW double counting = 5943.91141615 -5882.48009214
entropy T*S EENTRO = 0.01462564
eigenvalues EBANDS = -567.23900184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32473560 eV
energy without entropy = -91.33936124 energy(sigma->0) = -91.32961082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3517355E-04 (-0.8414871E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0636691 magnetization
Broyden mixing:
rms(total) = 0.23138E-03 rms(broyden)= 0.23090E-03
rms(prec ) = 0.31922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0334
7.8289 4.5810 2.6367 2.6367 1.7651 1.7651 1.0082 1.0082 1.1480 1.1480
1.1032 1.1032 0.9334 0.9334 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3048.84764736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91134716
PAW double counting = 5944.09928882 -5882.66805927
entropy T*S EENTRO = 0.01461951
eigenvalues EBANDS = -567.23705909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32477078 eV
energy without entropy = -91.33939029 energy(sigma->0) = -91.32964395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1848696E-04 (-0.2587661E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0636927 magnetization
Broyden mixing:
rms(total) = 0.21485E-03 rms(broyden)= 0.21481E-03
rms(prec ) = 0.27473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0326
7.9144 4.8163 2.7484 2.7484 2.1079 1.8462 1.0402 1.0402 1.1560 1.1560
0.9262 0.9262 1.0224 1.0224 1.0253 1.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3048.83811055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91078476
PAW double counting = 5944.01524812 -5882.58395024
entropy T*S EENTRO = 0.01461951
eigenvalues EBANDS = -567.24612031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32478926 eV
energy without entropy = -91.33940877 energy(sigma->0) = -91.32966243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.5316683E-05 (-0.9288183E-07)
number of electron 50.0000089 magnetization
augmentation part 2.0636927 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.76758826
-Hartree energ DENC = -3048.83951597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91087186
PAW double counting = 5944.11238330 -5882.68108997
entropy T*S EENTRO = 0.01462125
eigenvalues EBANDS = -567.24480452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32479458 eV
energy without entropy = -91.33941584 energy(sigma->0) = -91.32966833
--------------------------------------------------------------------------------------------------------
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 -79.7242 2 -79.7258 3 -79.7353 4 -79.7151 5 -93.1665
6 -93.1212 7 -93.1376 8 -93.1219 9 -39.7153 10 -39.6517
11 -39.6824 12 -39.6266 13 -39.7235 14 -39.7334 15 -40.3934
16 -39.7041 17 -39.6688 18 -40.4089
E-fermi : -5.7153 XC(G=0): -2.5941 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3392 2.00000
2 -23.8213 2.00000
3 -23.7975 2.00000
4 -23.2601 2.00000
5 -14.3100 2.00000
6 -13.1562 2.00000
7 -12.9976 2.00000
8 -11.0903 2.00000
9 -10.2864 2.00000
10 -9.6587 2.00000
11 -9.4594 2.00000
12 -9.2127 2.00000
13 -9.1610 2.00000
14 -8.9771 2.00000
15 -8.7858 2.00000
16 -8.5410 2.00000
17 -8.1299 2.00000
18 -7.6778 2.00000
19 -7.6374 2.00000
20 -7.1952 2.00000
21 -6.9923 2.00000
22 -6.8657 2.00000
23 -6.2089 2.00267
24 -6.1675 2.00630
25 -5.8787 1.98849
26 0.1803 0.00000
27 0.3926 0.00000
28 0.5061 0.00000
29 0.5693 0.00000
30 0.7727 0.00000
31 1.3056 0.00000
32 1.3958 0.00000
33 1.5068 0.00000
34 1.5993 0.00000
35 1.7174 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3397 2.00000
2 -23.8217 2.00000
3 -23.7979 2.00000
4 -23.2606 2.00000
5 -14.3102 2.00000
6 -13.1567 2.00000
7 -12.9978 2.00000
8 -11.0909 2.00000
9 -10.2848 2.00000
10 -9.6610 2.00000
11 -9.4591 2.00000
12 -9.2132 2.00000
13 -9.1622 2.00000
14 -8.9776 2.00000
15 -8.7860 2.00000
16 -8.5413 2.00000
17 -8.1307 2.00000
18 -7.6792 2.00000
19 -7.6377 2.00000
20 -7.1962 2.00000
21 -6.9929 2.00000
22 -6.8667 2.00000
23 -6.2081 2.00272
24 -6.1667 2.00640
25 -5.8850 2.00275
26 0.2944 0.00000
27 0.3651 0.00000
28 0.5499 0.00000
29 0.6745 0.00000
30 0.7461 0.00000
31 0.9966 0.00000
32 1.3550 0.00000
33 1.5659 0.00000
34 1.6442 0.00000
35 1.7050 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3397 2.00000
2 -23.8218 2.00000
3 -23.7979 2.00000
4 -23.2606 2.00000
5 -14.3096 2.00000
6 -13.1581 2.00000
7 -12.9982 2.00000
8 -11.0899 2.00000
9 -10.2565 2.00000
10 -9.6431 2.00000
11 -9.5296 2.00000
12 -9.3106 2.00000
13 -9.1589 2.00000
14 -8.8770 2.00000
15 -8.7274 2.00000
16 -8.5429 2.00000
17 -8.1694 2.00000
18 -7.6779 2.00000
19 -7.6320 2.00000
20 -7.1970 2.00000
21 -6.9878 2.00000
22 -6.8799 2.00000
23 -6.2150 2.00233
24 -6.1689 2.00613
25 -5.8741 1.97680
26 0.2622 0.00000
27 0.4051 0.00000
28 0.5085 0.00000
29 0.6754 0.00000
30 0.8975 0.00000
31 1.1008 0.00000
32 1.2825 0.00000
33 1.5536 0.00000
34 1.6403 0.00000
35 1.6866 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3396 2.00000
2 -23.8218 2.00000
3 -23.7978 2.00000
4 -23.2607 2.00000
5 -14.3102 2.00000
6 -13.1566 2.00000
7 -12.9978 2.00000
8 -11.0909 2.00000
9 -10.2864 2.00000
10 -9.6593 2.00000
11 -9.4598 2.00000
12 -9.2131 2.00000
13 -9.1620 2.00000
14 -8.9777 2.00000
15 -8.7862 2.00000
16 -8.5404 2.00000
17 -8.1309 2.00000
18 -7.6789 2.00000
19 -7.6381 2.00000
20 -7.1965 2.00000
21 -6.9914 2.00000
22 -6.8665 2.00000
23 -6.2094 2.00264
24 -6.1693 2.00608
25 -5.8809 1.99356
26 0.2502 0.00000
27 0.4267 0.00000
28 0.5490 0.00000
29 0.6524 0.00000
30 0.7571 0.00000
31 0.8902 0.00000
32 1.3245 0.00000
33 1.4865 0.00000
34 1.6893 0.00000
35 1.7295 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3397 2.00000
2 -23.8216 2.00000
3 -23.7978 2.00000
4 -23.2607 2.00000
5 -14.3096 2.00000
6 -13.1582 2.00000
7 -12.9981 2.00000
8 -11.0898 2.00000
9 -10.2546 2.00000
10 -9.6449 2.00000
11 -9.5289 2.00000
12 -9.3106 2.00000
13 -9.1597 2.00000
14 -8.8769 2.00000
15 -8.7272 2.00000
16 -8.5424 2.00000
17 -8.1697 2.00000
18 -7.6782 2.00000
19 -7.6318 2.00000
20 -7.1973 2.00000
21 -6.9879 2.00000
22 -6.8795 2.00000
23 -6.2141 2.00238
24 -6.1669 2.00638
25 -5.8795 1.99041
26 0.3127 0.00000
27 0.4978 0.00000
28 0.5627 0.00000
29 0.6882 0.00000
30 0.9169 0.00000
31 1.0757 0.00000
32 1.2639 0.00000
33 1.4124 0.00000
34 1.4829 0.00000
35 1.6563 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3396 2.00000
2 -23.8218 2.00000
3 -23.7980 2.00000
4 -23.2606 2.00000
5 -14.3096 2.00000
6 -13.1581 2.00000
7 -12.9981 2.00000
8 -11.0899 2.00000
9 -10.2563 2.00000
10 -9.6431 2.00000
11 -9.5296 2.00000
12 -9.3106 2.00000
13 -9.1594 2.00000
14 -8.8770 2.00000
15 -8.7273 2.00000
16 -8.5419 2.00000
17 -8.1699 2.00000
18 -7.6779 2.00000
19 -7.6320 2.00000
20 -7.1973 2.00000
21 -6.9865 2.00000
22 -6.8797 2.00000
23 -6.2147 2.00235
24 -6.1698 2.00602
25 -5.8753 1.98012
26 0.3200 0.00000
27 0.3804 0.00000
28 0.5730 0.00000
29 0.7423 0.00000
30 0.9378 0.00000
31 1.0200 0.00000
32 1.2944 0.00000
33 1.3690 0.00000
34 1.5436 0.00000
35 1.6913 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3396 2.00000
2 -23.8217 2.00000
3 -23.7979 2.00000
4 -23.2607 2.00000
5 -14.3102 2.00000
6 -13.1567 2.00000
7 -12.9977 2.00000
8 -11.0910 2.00000
9 -10.2845 2.00000
10 -9.6611 2.00000
11 -9.4591 2.00000
12 -9.2131 2.00000
13 -9.1628 2.00000
14 -8.9777 2.00000
15 -8.7859 2.00000
16 -8.5402 2.00000
17 -8.1312 2.00000
18 -7.6792 2.00000
19 -7.6378 2.00000
20 -7.1966 2.00000
21 -6.9917 2.00000
22 -6.8664 2.00000
23 -6.2077 2.00274
24 -6.1678 2.00627
25 -5.8863 2.00557
26 0.2774 0.00000
27 0.4192 0.00000
28 0.5446 0.00000
29 0.7226 0.00000
30 0.8663 0.00000
31 1.0908 0.00000
32 1.2029 0.00000
33 1.3649 0.00000
34 1.6272 0.00000
35 1.6985 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3393 2.00000
2 -23.8213 2.00000
3 -23.7975 2.00000
4 -23.2603 2.00000
5 -14.3094 2.00000
6 -13.1580 2.00000
7 -12.9979 2.00000
8 -11.0894 2.00000
9 -10.2542 2.00000
10 -9.6447 2.00000
11 -9.5285 2.00000
12 -9.3102 2.00000
13 -9.1599 2.00000
14 -8.8766 2.00000
15 -8.7269 2.00000
16 -8.5412 2.00000
17 -8.1698 2.00000
18 -7.6775 2.00000
19 -7.6312 2.00000
20 -7.1967 2.00000
21 -6.9864 2.00000
22 -6.8788 2.00000
23 -6.2133 2.00243
24 -6.1675 2.00630
25 -5.8803 1.99216
26 0.3257 0.00000
27 0.4525 0.00000
28 0.5902 0.00000
29 0.7295 0.00000
30 1.0319 0.00000
31 1.2064 0.00000
32 1.2559 0.00000
33 1.3846 0.00000
34 1.5475 0.00000
35 1.6187 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.687 -16.770 -0.036 -0.019 0.002 0.045 0.024 -0.003
-16.770 20.579 0.045 0.025 -0.003 -0.057 -0.031 0.003
-0.036 0.045 -10.251 0.013 -0.039 12.663 -0.017 0.052
-0.019 0.025 0.013 -10.255 0.062 -0.017 12.669 -0.083
0.002 -0.003 -0.039 0.062 -10.358 0.052 -0.083 12.806
0.045 -0.057 12.663 -0.017 0.052 -15.562 0.023 -0.070
0.024 -0.031 -0.017 12.669 -0.083 0.023 -15.570 0.111
-0.003 0.003 0.052 -0.083 12.806 -0.070 0.111 -15.754
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.125 0.066 -0.006 0.050 0.027 -0.003
0.579 0.141 0.116 0.062 -0.007 0.023 0.012 -0.001
0.125 0.116 2.260 -0.028 0.076 0.275 -0.018 0.053
0.066 0.062 -0.028 2.293 -0.122 -0.018 0.286 -0.084
-0.006 -0.007 0.076 -0.122 2.484 0.053 -0.084 0.423
0.050 0.023 0.275 -0.018 0.053 0.037 -0.005 0.015
0.027 0.012 -0.018 0.286 -0.084 -0.005 0.041 -0.024
-0.003 -0.001 0.053 -0.084 0.423 0.015 -0.024 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 172.37821 1199.96940 -290.58209 -28.61190 -49.02651 -730.90876
Hartree 858.51122 1656.13379 534.19955 -32.02853 -33.66771 -474.02685
E(xc) -204.62530 -204.11708 -204.97699 0.08949 -0.06776 -0.65958
Local -1607.70965 -3414.69473 -834.24901 64.76559 80.26616 1180.01698
n-local 14.83988 14.72170 15.19395 -0.59580 0.26852 1.27018
augment 7.59838 6.95061 7.97673 -0.04391 0.04981 0.75554
Kinetic 749.08236 730.93712 762.63390 -3.72402 2.09750 23.25370
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3918543 -2.5661234 -2.2709124 -0.1490786 -0.0799908 -0.2987803
in kB -3.8321748 -4.1113847 -3.6384044 -0.2388503 -0.1281595 -0.4786991
external PRESSURE = -3.8606546 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
-----------------------------------------------------------------------------------------------
-.318E+02 0.181E+03 0.633E+02 0.327E+02 -.196E+03 -.713E+02 -.882E+00 0.146E+02 0.787E+01 0.351E-04 0.841E-04 0.204E-03
-.144E+03 -.489E+02 0.154E+03 0.152E+03 0.517E+02 -.171E+03 -.790E+01 -.279E+01 0.169E+02 0.163E-03 0.220E-03 -.210E-03
0.832E+02 0.657E+02 -.196E+03 -.807E+02 -.727E+02 0.216E+03 -.249E+01 0.685E+01 -.207E+02 -.134E-03 0.218E-04 0.311E-03
0.885E+02 -.148E+03 0.154E+02 -.100E+03 0.156E+03 -.234E+02 0.119E+02 -.771E+01 0.807E+01 0.772E-04 0.184E-03 0.103E-03
0.117E+03 0.141E+03 -.905E+01 -.120E+03 -.143E+03 0.856E+01 0.249E+01 0.230E+01 0.480E+00 -.493E-03 0.126E-04 0.435E-03
-.164E+03 0.833E+02 0.385E+02 0.167E+03 -.849E+02 -.382E+02 -.348E+01 0.163E+01 -.346E+00 0.443E-03 0.387E-03 -.181E-03
0.105E+03 -.926E+02 -.134E+03 -.106E+03 0.944E+02 0.136E+03 0.155E+01 -.173E+01 -.217E+01 0.789E-05 -.707E-04 0.161E-03
-.711E+02 -.156E+03 0.628E+02 0.720E+02 0.159E+03 -.633E+02 -.892E+00 -.341E+01 0.620E+00 0.749E-04 -.390E-04 -.705E-04
0.107E+02 0.422E+02 -.272E+02 -.108E+02 -.449E+02 0.290E+02 0.649E-01 0.271E+01 -.173E+01 -.445E-04 -.404E-04 0.450E-04
0.449E+02 0.143E+02 0.283E+02 -.473E+02 -.142E+02 -.303E+02 0.240E+01 -.698E-01 0.203E+01 -.430E-04 -.636E-05 0.317E-04
-.294E+02 0.268E+02 0.390E+02 0.306E+02 -.284E+02 -.417E+02 -.118E+01 0.157E+01 0.258E+01 0.424E-04 -.449E-05 -.547E-04
-.448E+02 0.102E+02 -.295E+02 0.469E+02 -.102E+02 0.320E+02 -.206E+01 0.504E-01 -.242E+01 0.423E-04 0.292E-04 0.256E-04
0.508E+02 -.176E+02 -.906E+01 -.540E+02 0.183E+02 0.879E+01 0.312E+01 -.738E+00 0.333E+00 -.714E-05 -.775E-05 0.509E-04
-.744E+01 -.241E+02 -.489E+02 0.878E+01 0.253E+02 0.517E+02 -.134E+01 -.122E+01 -.267E+01 0.409E-05 0.164E-04 0.394E-04
-.297E+01 -.208E+02 0.122E+02 0.600E+01 0.246E+02 -.132E+02 -.310E+01 -.381E+01 0.103E+01 0.300E-05 -.327E-04 0.299E-04
0.528E+01 -.312E+02 0.439E+02 -.623E+01 0.328E+02 -.467E+02 0.102E+01 -.162E+01 0.266E+01 0.232E-04 0.267E-04 -.264E-04
-.372E+02 -.352E+02 -.181E+02 0.394E+02 0.370E+02 0.198E+02 -.206E+01 -.168E+01 -.173E+01 -.252E-04 0.419E-05 -.492E-05
0.269E+02 0.116E+01 0.369E+01 -.300E+02 -.492E+01 -.268E+01 0.311E+01 0.384E+01 -.102E+01 0.586E-04 0.380E-04 0.192E-04
-----------------------------------------------------------------------------------------------
-.277E+00 -.871E+01 -.979E+01 0.000E+00 -.471E-13 -.187E-13 0.265E+00 0.872E+01 0.980E+01 0.228E-03 0.823E-03 0.907E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71254 2.25184 4.92563 -0.068012 -0.031261 -0.031210
5.79574 4.59961 4.06988 -0.065663 0.007767 -0.034601
3.21508 3.49500 6.79527 -0.041388 -0.189250 -0.019292
3.76331 5.76019 5.42961 -0.070432 -0.089792 0.033234
3.30784 2.20512 5.77023 -0.054959 0.016114 -0.009131
6.08170 3.03410 4.47811 0.056170 -0.024350 0.000281
3.01325 5.12389 6.74412 0.075342 0.113553 -0.129415
5.10339 6.02066 4.52126 -0.008201 -0.050372 0.108860
3.27999 0.95598 6.57302 0.025270 0.047615 0.048912
2.16943 2.24630 4.80556 0.045413 0.021025 0.016736
6.62284 2.32355 3.29767 0.019244 0.026821 -0.097779
7.04021 3.01281 5.61054 0.072077 -0.004625 0.101525
1.57750 5.45975 6.59975 -0.108027 -0.007374 0.059837
3.62130 5.68352 7.97232 -0.001956 0.028860 0.133787
3.26529 8.78838 4.45995 -0.066133 0.008221 0.007106
4.65633 6.74417 3.31561 0.074401 0.014764 -0.175450
6.07462 6.80375 5.32894 0.090750 0.031165 -0.006007
2.80052 8.21656 4.61313 0.026103 0.081121 -0.007393
-----------------------------------------------------------------------------------
total drift: -0.012261 0.006313 0.017968
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3247945806 eV
energy without entropy= -91.3394158351 energy(sigma->0) = -91.32966833
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.219
2 1.236 2.974 0.005 4.215
3 1.238 2.968 0.005 4.212
4 1.235 2.981 0.005 4.220
5 0.672 0.955 0.304 1.931
6 0.672 0.960 0.310 1.942
7 0.674 0.962 0.309 1.945
8 0.674 0.960 0.309 1.942
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
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 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.766
User time (sec): 157.859
System time (sec): 0.908
Elapsed time (sec): 158.930
Maximum memory used (kb): 890860.
Average memory used (kb): N/A
Minor page faults: 170731
Major page faults: 0
Voluntary context switches: 2130