./iterations/neb0_image06_iter176_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:41:52
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 0.476 0.225 0.486- 6 1.64 5 1.65
2 0.569 0.474 0.450- 6 1.63 8 1.63
3 0.305 0.354 0.658- 5 1.64 7 1.65
4 0.330 0.577 0.508- 7 1.66 8 1.70
5 0.332 0.221 0.566- 9 1.48 10 1.50 3 1.64 1 1.65
6 0.608 0.316 0.453- 11 1.48 12 1.48 2 1.63 1 1.64
7 0.286 0.518 0.657- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.484 0.612 0.446- 16 1.49 17 1.50 2 1.63 4 1.70
9 0.339 0.107 0.660- 5 1.48
10 0.224 0.205 0.464- 5 1.50
11 0.662 0.283 0.320- 6 1.48
12 0.708 0.294 0.561- 6 1.48
13 0.144 0.544 0.697- 7 1.49
14 0.375 0.583 0.756- 7 1.48
15 0.392 0.818 0.519- 18 0.76
16 0.471 0.657 0.304- 8 1.49
17 0.580 0.704 0.517- 8 1.50
18 0.326 0.782 0.508- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.475801420 0.224617160 0.486129830
0.569423920 0.473747180 0.449686080
0.304872090 0.354461240 0.658479020
0.329518380 0.576505670 0.507877850
0.331992040 0.220962680 0.566416620
0.608340740 0.315769510 0.453315930
0.285562960 0.518243700 0.657400180
0.483906520 0.612303540 0.445951620
0.338589070 0.106532700 0.660481510
0.223935710 0.205037810 0.463712910
0.662003580 0.282869310 0.319644860
0.708113360 0.294347620 0.561155880
0.143780530 0.543672970 0.696582480
0.375481540 0.582539340 0.756343990
0.392303460 0.817710440 0.519130150
0.470593170 0.656951930 0.304256830
0.579858370 0.703785990 0.516625180
0.326009080 0.782459050 0.507867140
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)
0.47580142 0.22461716 0.48612983
0.56942392 0.47374718 0.44968608
0.30487209 0.35446124 0.65847902
0.32951838 0.57650567 0.50787785
0.33199204 0.22096268 0.56641662
0.60834074 0.31576951 0.45331593
0.28556296 0.51824370 0.65740018
0.48390652 0.61230354 0.44595162
0.33858907 0.10653270 0.66048151
0.22393571 0.20503781 0.46371291
0.66200358 0.28286931 0.31964486
0.70811336 0.29434762 0.56115588
0.14378053 0.54367297 0.69658248
0.37548154 0.58253934 0.75634399
0.39230346 0.81771044 0.51913015
0.47059317 0.65695193 0.30425683
0.57985837 0.70378599 0.51662518
0.32600908 0.78245905 0.50786714
position of ions in cartesian coordinates (Angst):
4.75801420 2.24617160 4.86129830
5.69423920 4.73747180 4.49686080
3.04872090 3.54461240 6.58479020
3.29518380 5.76505670 5.07877850
3.31992040 2.20962680 5.66416620
6.08340740 3.15769510 4.53315930
2.85562960 5.18243700 6.57400180
4.83906520 6.12303540 4.45951620
3.38589070 1.06532700 6.60481510
2.23935710 2.05037810 4.63712910
6.62003580 2.82869310 3.19644860
7.08113360 2.94347620 5.61155880
1.43780530 5.43672970 6.96582480
3.75481540 5.82539340 7.56343990
3.92303460 8.17710440 5.19130150
4.70593170 6.56951930 3.04256830
5.79858370 7.03785990 5.16625180
3.26009080 7.82459050 5.07867140
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1350
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 : 640
total energy-change (2. order) : 0.3706010E+03 (-0.1434458E+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 = 1134.88516195
-Hartree energ DENC = -2926.68322727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39832989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01809796
eigenvalues EBANDS = -270.70593682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.60104777 eV
energy without entropy = 370.61914573 energy(sigma->0) = 370.60708043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3672916E+03 (-0.3554102E+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 = 1134.88516195
-Hartree energ DENC = -2926.68322727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39832989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00510263
eigenvalues EBANDS = -638.02072784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30945735 eV
energy without entropy = 3.30435472 energy(sigma->0) = 3.30775648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9928402E+02 (-0.9894182E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -2926.68322727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39832989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01595571
eigenvalues EBANDS = -737.31559876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.97456050 eV
energy without entropy = -95.99051620 energy(sigma->0) = -95.97987906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4531671E+01 (-0.4519569E+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 = 1134.88516195
-Hartree energ DENC = -2926.68322727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39832989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02281808
eigenvalues EBANDS = -741.85413188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.50623124 eV
energy without entropy = -100.52904932 energy(sigma->0) = -100.51383727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8934965E-01 (-0.8930836E-01)
number of electron 49.9999929 magnetization
augmentation part 2.6917319 magnetization
Broyden mixing:
rms(total) = 0.22528E+01 rms(broyden)= 0.22519E+01
rms(prec ) = 0.27541E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -2926.68322727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39832989
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02248254
eigenvalues EBANDS = -741.94314598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.59558089 eV
energy without entropy = -100.61806343 energy(sigma->0) = -100.60307507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8542050E+01 (-0.3059333E+01)
number of electron 49.9999938 magnetization
augmentation part 2.1248134 magnetization
Broyden mixing:
rms(total) = 0.11776E+01 rms(broyden)= 0.11772E+01
rms(prec ) = 0.13091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
1.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3028.01246966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12083930
PAW double counting = 3134.31917470 -3072.68600392
entropy T*S EENTRO = 0.01898183
eigenvalues EBANDS = -637.33436643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.05353105 eV
energy without entropy = -92.07251287 energy(sigma->0) = -92.05985832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8299122E+00 (-0.1719553E+00)
number of electron 49.9999938 magnetization
augmentation part 2.0366384 magnetization
Broyden mixing:
rms(total) = 0.48025E+00 rms(broyden)= 0.48018E+00
rms(prec ) = 0.58532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
1.1223 1.4245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3054.54182161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23864407
PAW double counting = 4813.82248405 -4752.30704367
entropy T*S EENTRO = 0.01604548
eigenvalues EBANDS = -611.97224034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22361887 eV
energy without entropy = -91.23966436 energy(sigma->0) = -91.22896737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3776320E+00 (-0.5586701E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0585515 magnetization
Broyden mixing:
rms(total) = 0.16446E+00 rms(broyden)= 0.16445E+00
rms(prec ) = 0.22534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.1825 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3070.13592055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49334889
PAW double counting = 5553.03559463 -5491.52213127
entropy T*S EENTRO = 0.01406156
eigenvalues EBANDS = -597.25125325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84598685 eV
energy without entropy = -90.86004841 energy(sigma->0) = -90.85067403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8758177E-01 (-0.1258099E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0592995 magnetization
Broyden mixing:
rms(total) = 0.42175E-01 rms(broyden)= 0.42152E-01
rms(prec ) = 0.86847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
2.3909 1.0904 1.0904 1.5668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3086.39394728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49863155
PAW double counting = 5844.03544863 -5782.57915778
entropy T*S EENTRO = 0.01361375
eigenvalues EBANDS = -581.85330709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75840508 eV
energy without entropy = -90.77201883 energy(sigma->0) = -90.76294300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1033643E-01 (-0.3747582E-02)
number of electron 49.9999938 magnetization
augmentation part 2.0506131 magnetization
Broyden mixing:
rms(total) = 0.28590E-01 rms(broyden)= 0.28580E-01
rms(prec ) = 0.54030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6492
2.5048 2.5048 0.9483 1.1442 1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3095.57759430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85831252
PAW double counting = 5861.03138717 -5799.58638265
entropy T*S EENTRO = 0.01377497
eigenvalues EBANDS = -573.00787950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74806864 eV
energy without entropy = -90.76184361 energy(sigma->0) = -90.75266030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.4089839E-02 (-0.9265140E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0562878 magnetization
Broyden mixing:
rms(total) = 0.14388E-01 rms(broyden)= 0.14381E-01
rms(prec ) = 0.30180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6060
2.6830 2.0140 1.6706 0.9624 1.1531 1.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3098.14427635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81728082
PAW double counting = 5779.95604582 -5718.46898825
entropy T*S EENTRO = 0.01381856
eigenvalues EBANDS = -570.44635222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75215848 eV
energy without entropy = -90.76597704 energy(sigma->0) = -90.75676467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2789602E-02 (-0.2072092E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0552690 magnetization
Broyden mixing:
rms(total) = 0.85672E-02 rms(broyden)= 0.85664E-02
rms(prec ) = 0.19083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7586
3.5333 2.5029 2.0586 1.1288 1.1288 0.9790 0.9790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3100.76051569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90879731
PAW double counting = 5800.78013019 -5739.29263379
entropy T*S EENTRO = 0.01370561
eigenvalues EBANDS = -567.92474486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75494808 eV
energy without entropy = -90.76865369 energy(sigma->0) = -90.75951662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3865539E-02 (-0.1395027E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0551701 magnetization
Broyden mixing:
rms(total) = 0.59481E-02 rms(broyden)= 0.59467E-02
rms(prec ) = 0.10693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7446
3.5698 2.3427 2.3427 0.9367 1.1593 1.1593 1.2231 1.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3102.52553596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91751345
PAW double counting = 5793.15421355 -5731.65969357
entropy T*S EENTRO = 0.01370660
eigenvalues EBANDS = -566.17933084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75881362 eV
energy without entropy = -90.77252023 energy(sigma->0) = -90.76338249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3880223E-02 (-0.1281107E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0542439 magnetization
Broyden mixing:
rms(total) = 0.47619E-02 rms(broyden)= 0.47582E-02
rms(prec ) = 0.74712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8721
5.2828 2.6692 2.2903 1.5179 1.1153 1.1153 0.9948 0.9948 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3103.29269027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92895914
PAW double counting = 5800.55968241 -5739.06921005
entropy T*S EENTRO = 0.01386761
eigenvalues EBANDS = -565.42361582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76269385 eV
energy without entropy = -90.77656146 energy(sigma->0) = -90.76731638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1280425E-02 (-0.2710134E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0538400 magnetization
Broyden mixing:
rms(total) = 0.42196E-02 rms(broyden)= 0.42190E-02
rms(prec ) = 0.59500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8439
5.6820 2.7146 2.3191 1.7074 1.1046 1.1046 0.9389 0.9389 0.9646 0.9646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3103.52445682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93114478
PAW double counting = 5803.03091997 -5741.54110388
entropy T*S EENTRO = 0.01383092
eigenvalues EBANDS = -565.19462239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76397427 eV
energy without entropy = -90.77780519 energy(sigma->0) = -90.76858458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1147782E-02 (-0.4148439E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0541687 magnetization
Broyden mixing:
rms(total) = 0.19744E-02 rms(broyden)= 0.19712E-02
rms(prec ) = 0.30635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9761
6.7913 3.1228 2.5518 1.9760 1.1524 1.1524 1.1258 1.0011 0.9072 0.9782
0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3103.49895505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92607489
PAW double counting = 5801.32171554 -5739.83098613
entropy T*S EENTRO = 0.01376766
eigenvalues EBANDS = -565.21705210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76512205 eV
energy without entropy = -90.77888971 energy(sigma->0) = -90.76971127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8509936E-03 (-0.1224379E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0546171 magnetization
Broyden mixing:
rms(total) = 0.15007E-02 rms(broyden)= 0.15000E-02
rms(prec ) = 0.20092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0000
7.0183 3.4770 2.5603 2.2238 1.5807 1.1361 1.1361 0.9214 1.0294 1.0294
0.9436 0.9436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3103.42024945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91958971
PAW double counting = 5799.72665442 -5738.23517542
entropy T*S EENTRO = 0.01378539
eigenvalues EBANDS = -565.29089083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76597305 eV
energy without entropy = -90.77975844 energy(sigma->0) = -90.77056818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3251740E-03 (-0.3541452E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0546700 magnetization
Broyden mixing:
rms(total) = 0.98358E-03 rms(broyden)= 0.98342E-03
rms(prec ) = 0.12627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0486
7.3889 4.1210 2.6275 2.4807 1.7986 0.9863 0.9863 1.1459 1.1459 1.0481
1.0481 0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3103.38311585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91731486
PAW double counting = 5798.52484566 -5737.03287916
entropy T*S EENTRO = 0.01379095
eigenvalues EBANDS = -565.32656783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76629822 eV
energy without entropy = -90.78008918 energy(sigma->0) = -90.77089521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1166464E-03 (-0.1884420E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0544841 magnetization
Broyden mixing:
rms(total) = 0.26685E-03 rms(broyden)= 0.26631E-03
rms(prec ) = 0.38447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0070
7.5470 4.1862 2.6280 2.4051 1.8405 1.1769 1.1769 1.1209 1.1209 0.9189
1.0077 1.0077 0.9808 0.9808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3103.37960403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91785357
PAW double counting = 5799.18981704 -5737.69816471
entropy T*S EENTRO = 0.01380215
eigenvalues EBANDS = -565.33043204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76641487 eV
energy without entropy = -90.78021702 energy(sigma->0) = -90.77101559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2881166E-04 (-0.5395265E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0544546 magnetization
Broyden mixing:
rms(total) = 0.18307E-03 rms(broyden)= 0.18288E-03
rms(prec ) = 0.25975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0599
7.8131 4.7684 2.6587 2.6587 2.0800 1.7460 0.9895 0.9895 1.1425 1.1425
1.0641 1.0641 0.9047 0.9380 0.9380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3103.38656426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91835073
PAW double counting = 5799.50059302 -5738.00903192
entropy T*S EENTRO = 0.01380153
eigenvalues EBANDS = -565.32390591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76644368 eV
energy without entropy = -90.78024521 energy(sigma->0) = -90.77104419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.2430743E-04 (-0.3788758E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0544272 magnetization
Broyden mixing:
rms(total) = 0.25879E-03 rms(broyden)= 0.25873E-03
rms(prec ) = 0.32576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0143
7.9199 4.8100 2.7484 2.7484 1.9077 1.9077 1.1359 1.1359 0.9997 0.9997
0.9113 0.9113 1.0885 1.0885 0.9581 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3103.39119705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91862346
PAW double counting = 5799.50350092 -5738.01206111
entropy T*S EENTRO = 0.01380164
eigenvalues EBANDS = -565.31944899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76646799 eV
energy without entropy = -90.78026963 energy(sigma->0) = -90.77106853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3106938E-05 (-0.6725080E-07)
number of electron 49.9999938 magnetization
augmentation part 2.0544272 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1134.88516195
-Hartree energ DENC = -3103.39067118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91855416
PAW double counting = 5799.44413528 -5737.95267667
entropy T*S EENTRO = 0.01380050
eigenvalues EBANDS = -565.31992633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76647109 eV
energy without entropy = -90.78027160 energy(sigma->0) = -90.77107126
--------------------------------------------------------------------------------------------------------
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 -79.6317 2 -79.6190 3 -79.7071 4 -79.6708 5 -93.1047
6 -93.0353 7 -93.2337 8 -93.2857 9 -39.5744 10 -39.5832
11 -39.6527 12 -39.5911 13 -39.8399 14 -39.7448 15 -40.6815
16 -39.7308 17 -39.6737 18 -40.8190
E-fermi : -5.6411 XC(G=0): -2.5649 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2732 2.00000
2 -23.7544 2.00000
3 -23.7010 2.00000
4 -23.1703 2.00000
5 -14.2319 2.00000
6 -13.1884 2.00000
7 -12.8400 2.00000
8 -11.0774 2.00000
9 -10.7039 2.00000
10 -9.7356 2.00000
11 -9.5865 2.00000
12 -9.2718 2.00000
13 -9.1804 2.00000
14 -8.8364 2.00000
15 -8.6529 2.00000
16 -8.3890 2.00000
17 -8.1623 2.00000
18 -7.5486 2.00000
19 -7.4572 2.00000
20 -7.1691 2.00000
21 -7.0384 2.00000
22 -6.5340 2.00000
23 -6.2473 2.00016
24 -6.0929 2.00635
25 -5.8015 1.98106
26 0.1471 0.00000
27 0.2167 0.00000
28 0.4005 0.00000
29 0.6474 0.00000
30 0.8673 0.00000
31 1.3454 0.00000
32 1.4061 0.00000
33 1.4817 0.00000
34 1.5755 0.00000
35 1.6094 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2735 2.00000
2 -23.7549 2.00000
3 -23.7015 2.00000
4 -23.1708 2.00000
5 -14.2321 2.00000
6 -13.1887 2.00000
7 -12.8404 2.00000
8 -11.0780 2.00000
9 -10.7038 2.00000
10 -9.7340 2.00000
11 -9.5873 2.00000
12 -9.2752 2.00000
13 -9.1808 2.00000
14 -8.8366 2.00000
15 -8.6523 2.00000
16 -8.3896 2.00000
17 -8.1625 2.00000
18 -7.5495 2.00000
19 -7.4584 2.00000
20 -7.1698 2.00000
21 -7.0395 2.00000
22 -6.5353 2.00000
23 -6.2471 2.00016
24 -6.0928 2.00636
25 -5.8056 1.99102
26 0.1883 0.00000
27 0.3353 0.00000
28 0.4004 0.00000
29 0.7091 0.00000
30 0.8020 0.00000
31 1.1255 0.00000
32 1.3963 0.00000
33 1.4947 0.00000
34 1.5808 0.00000
35 1.6944 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2736 2.00000
2 -23.7549 2.00000
3 -23.7016 2.00000
4 -23.1707 2.00000
5 -14.2305 2.00000
6 -13.1897 2.00000
7 -12.8456 2.00000
8 -11.0659 2.00000
9 -10.6855 2.00000
10 -9.7995 2.00000
11 -9.5836 2.00000
12 -9.2719 2.00000
13 -9.1917 2.00000
14 -8.8066 2.00000
15 -8.6501 2.00000
16 -8.3468 2.00000
17 -8.1841 2.00000
18 -7.5455 2.00000
19 -7.4589 2.00000
20 -7.1573 2.00000
21 -7.0384 2.00000
22 -6.5677 2.00000
23 -6.2436 2.00017
24 -6.0928 2.00636
25 -5.8074 1.99533
26 0.2478 0.00000
27 0.3295 0.00000
28 0.4292 0.00000
29 0.5535 0.00000
30 0.9345 0.00000
31 1.1979 0.00000
32 1.2509 0.00000
33 1.5677 0.00000
34 1.5877 0.00000
35 1.7321 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2736 2.00000
2 -23.7550 2.00000
3 -23.7014 2.00000
4 -23.1708 2.00000
5 -14.2322 2.00000
6 -13.1886 2.00000
7 -12.8403 2.00000
8 -11.0779 2.00000
9 -10.7042 2.00000
10 -9.7357 2.00000
11 -9.5874 2.00000
12 -9.2722 2.00000
13 -9.1810 2.00000
14 -8.8362 2.00000
15 -8.6535 2.00000
16 -8.3895 2.00000
17 -8.1630 2.00000
18 -7.5494 2.00000
19 -7.4577 2.00000
20 -7.1698 2.00000
21 -7.0383 2.00000
22 -6.5352 2.00000
23 -6.2492 2.00015
24 -6.0931 2.00632
25 -5.8030 1.98481
26 0.1854 0.00000
27 0.2958 0.00000
28 0.5464 0.00000
29 0.6290 0.00000
30 0.7600 0.00000
31 0.9036 0.00000
32 1.3560 0.00000
33 1.5180 0.00000
34 1.6947 0.00000
35 1.7413 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2736 2.00000
2 -23.7549 2.00000
3 -23.7015 2.00000
4 -23.1708 2.00000
5 -14.2305 2.00000
6 -13.1896 2.00000
7 -12.8457 2.00000
8 -11.0658 2.00000
9 -10.6849 2.00000
10 -9.7976 2.00000
11 -9.5839 2.00000
12 -9.2747 2.00000
13 -9.1917 2.00000
14 -8.8061 2.00000
15 -8.6492 2.00000
16 -8.3469 2.00000
17 -8.1836 2.00000
18 -7.5456 2.00000
19 -7.4595 2.00000
20 -7.1571 2.00000
21 -7.0391 2.00000
22 -6.5679 2.00000
23 -6.2425 2.00018
24 -6.0922 2.00644
25 -5.8109 2.00307
26 0.2769 0.00000
27 0.4427 0.00000
28 0.5046 0.00000
29 0.5990 0.00000
30 0.9339 0.00000
31 1.0201 0.00000
32 1.3410 0.00000
33 1.3984 0.00000
34 1.5181 0.00000
35 1.6853 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2736 2.00000
2 -23.7548 2.00000
3 -23.7016 2.00000
4 -23.1707 2.00000
5 -14.2305 2.00000
6 -13.1896 2.00000
7 -12.8456 2.00000
8 -11.0657 2.00000
9 -10.6855 2.00000
10 -9.7994 2.00000
11 -9.5839 2.00000
12 -9.2719 2.00000
13 -9.1918 2.00000
14 -8.8059 2.00000
15 -8.6503 2.00000
16 -8.3466 2.00000
17 -8.1843 2.00000
18 -7.5456 2.00000
19 -7.4590 2.00000
20 -7.1569 2.00000
21 -7.0378 2.00000
22 -6.5681 2.00000
23 -6.2448 2.00017
24 -6.0920 2.00646
25 -5.8080 1.99664
26 0.2443 0.00000
27 0.3828 0.00000
28 0.5020 0.00000
29 0.6452 0.00000
30 0.9210 0.00000
31 1.0646 0.00000
32 1.2711 0.00000
33 1.3780 0.00000
34 1.5493 0.00000
35 1.6854 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2736 2.00000
2 -23.7548 2.00000
3 -23.7015 2.00000
4 -23.1708 2.00000
5 -14.2322 2.00000
6 -13.1886 2.00000
7 -12.8404 2.00000
8 -11.0779 2.00000
9 -10.7036 2.00000
10 -9.7338 2.00000
11 -9.5876 2.00000
12 -9.2752 2.00000
13 -9.1811 2.00000
14 -8.8359 2.00000
15 -8.6522 2.00000
16 -8.3897 2.00000
17 -8.1627 2.00000
18 -7.5495 2.00000
19 -7.4582 2.00000
20 -7.1696 2.00000
21 -7.0392 2.00000
22 -6.5352 2.00000
23 -6.2481 2.00015
24 -6.0923 2.00643
25 -5.8062 1.99261
26 0.1691 0.00000
27 0.3419 0.00000
28 0.5437 0.00000
29 0.8129 0.00000
30 0.8906 0.00000
31 0.9647 0.00000
32 1.2193 0.00000
33 1.3868 0.00000
34 1.5620 0.00000
35 1.7091 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2732 2.00000
2 -23.7545 2.00000
3 -23.7011 2.00000
4 -23.1704 2.00000
5 -14.2303 2.00000
6 -13.1894 2.00000
7 -12.8455 2.00000
8 -11.0654 2.00000
9 -10.6846 2.00000
10 -9.7973 2.00000
11 -9.5839 2.00000
12 -9.2746 2.00000
13 -9.1916 2.00000
14 -8.8052 2.00000
15 -8.6487 2.00000
16 -8.3464 2.00000
17 -8.1834 2.00000
18 -7.5450 2.00000
19 -7.4589 2.00000
20 -7.1561 2.00000
21 -7.0382 2.00000
22 -6.5672 2.00000
23 -6.2431 2.00018
24 -6.0911 2.00657
25 -5.8108 2.00285
26 0.2394 0.00000
27 0.4259 0.00000
28 0.6074 0.00000
29 0.6864 0.00000
30 1.0449 0.00000
31 1.1666 0.00000
32 1.2270 0.00000
33 1.3252 0.00000
34 1.4188 0.00000
35 1.6921 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
13.670 -16.750 -0.042 -0.022 0.004 0.052 0.027 -0.005
-16.750 20.552 0.053 0.028 -0.005 -0.067 -0.035 0.007
-0.042 0.053 -10.240 0.009 -0.041 12.648 -0.011 0.055
-0.022 0.028 0.009 -10.232 0.055 -0.011 12.637 -0.074
0.004 -0.005 -0.041 0.055 -10.339 0.055 -0.074 12.780
0.052 -0.067 12.648 -0.011 0.055 -15.540 0.015 -0.074
0.027 -0.035 -0.011 12.637 -0.074 0.015 -15.526 0.100
-0.005 0.007 0.055 -0.074 12.780 -0.074 0.100 -15.718
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.146 0.076 -0.015 0.059 0.031 -0.006
0.573 0.140 0.136 0.071 -0.014 0.027 0.014 -0.003
0.146 0.136 2.272 -0.029 0.088 0.283 -0.014 0.058
0.076 0.071 -0.029 2.274 -0.101 -0.014 0.276 -0.075
-0.015 -0.014 0.088 -0.101 2.471 0.058 -0.075 0.419
0.059 0.027 0.283 -0.014 0.058 0.040 -0.004 0.016
0.031 0.014 -0.014 0.276 -0.075 -0.004 0.039 -0.021
-0.006 -0.003 0.058 -0.075 0.419 0.016 -0.021 0.079
------------------------ 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 326.34822 1288.25477 -479.71997 -91.04754 -81.61845 -635.11480
Hartree 981.49956 1724.74137 397.14208 -64.45167 -61.50298 -420.95031
E(xc) -204.34828 -203.83991 -205.03616 -0.07146 0.01485 -0.48510
Local -1880.30052 -3571.88558 -511.98028 154.83418 142.96151 1038.80466
n-local 14.96187 13.48072 15.58758 0.60066 -0.52994 -0.16951
augment 7.29626 7.07562 7.99789 -0.02589 0.05529 0.63431
Kinetic 741.79312 735.21477 764.67346 -1.39070 0.97462 18.28574
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2167069 0.5748226 -3.8023469 -1.5524302 0.3549070 1.0049842
in kB -8.3580896 0.9209678 -6.0920339 -2.4872685 0.5686239 1.6101630
external PRESSURE = -4.5097186 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
-----------------------------------------------------------------------------------------------
-.451E+02 0.192E+03 0.712E+02 0.468E+02 -.209E+03 -.801E+02 -.177E+01 0.171E+02 0.887E+01 0.127E-03 -.481E-03 -.654E-04
-.170E+03 -.604E+02 0.691E+02 0.180E+03 0.648E+02 -.691E+02 -.983E+01 -.462E+01 -.349E-01 0.262E-03 0.360E-03 -.783E-04
0.101E+03 0.677E+02 -.183E+03 -.103E+03 -.736E+02 0.201E+03 0.187E+01 0.606E+01 -.182E+02 -.192E-03 -.230E-03 0.121E-02
0.149E+03 -.118E+03 0.831E+02 -.167E+03 0.122E+03 -.100E+03 0.184E+02 -.395E+01 0.174E+02 0.318E-03 0.151E-03 0.208E-03
0.106E+03 0.147E+03 -.826E+01 -.108E+03 -.150E+03 0.844E+01 0.202E+01 0.297E+01 -.270E+00 -.190E-03 0.837E-03 0.856E-03
-.172E+03 0.787E+02 0.474E+02 0.175E+03 -.791E+02 -.480E+02 -.299E+01 0.457E+00 0.603E+00 -.626E-04 0.276E-03 -.169E-04
0.968E+02 -.912E+02 -.141E+03 -.967E+02 0.930E+02 0.144E+03 0.264E-01 -.203E+01 -.320E+01 0.468E-04 -.138E-02 0.739E-03
-.525E+02 -.158E+03 0.744E+02 0.573E+02 0.159E+03 -.772E+02 -.494E+01 -.149E+01 0.271E+01 0.694E-03 -.482E-04 -.171E-03
0.751E+01 0.412E+02 -.314E+02 -.742E+01 -.438E+02 0.334E+02 -.166E+00 0.247E+01 -.205E+01 -.229E-04 -.267E-04 0.899E-04
0.419E+02 0.200E+02 0.300E+02 -.440E+02 -.203E+02 -.320E+02 0.223E+01 0.346E+00 0.214E+01 -.540E-04 -.103E-04 0.778E-05
-.299E+02 0.172E+02 0.445E+02 0.311E+02 -.181E+02 -.476E+02 -.118E+01 0.671E+00 0.294E+01 0.458E-04 -.184E-04 -.892E-04
-.445E+02 0.139E+02 -.276E+02 0.467E+02 -.143E+02 0.299E+02 -.214E+01 0.454E+00 -.232E+01 0.518E-04 0.591E-05 0.535E-04
0.469E+02 -.154E+02 -.231E+02 -.499E+02 0.160E+02 0.236E+02 0.300E+01 -.492E+00 -.911E+00 -.177E-04 -.659E-04 0.105E-03
-.149E+02 -.259E+02 -.478E+02 0.170E+02 0.272E+02 0.501E+02 -.191E+01 -.140E+01 -.213E+01 0.173E-04 -.145E-04 0.998E-04
-.135E+02 -.347E+02 -.483E+01 0.175E+02 0.375E+02 0.564E+01 -.426E+01 -.241E+01 -.822E+00 0.287E-04 0.871E-04 0.159E-04
-.175E+01 -.248E+02 0.499E+02 0.126E+01 0.257E+02 -.528E+02 0.211E+00 -.936E+00 0.303E+01 0.603E-04 0.625E-04 -.798E-04
-.358E+02 -.375E+02 -.139E+02 0.373E+02 0.393E+02 0.155E+02 -.210E+01 -.180E+01 -.137E+01 0.431E-05 0.418E-04 -.760E-05
0.304E+02 -.252E+02 0.447E+01 -.347E+02 0.234E+02 -.515E+01 0.446E+01 0.230E+01 0.682E+00 0.322E-04 0.133E-03 0.227E-04
-----------------------------------------------------------------------------------------------
-.951E+00 -.137E+02 -.711E+01 -.142E-13 -.117E-12 0.959E-13 0.955E+00 0.137E+02 0.712E+01 0.115E-02 -.322E-03 0.290E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75801 2.24617 4.86130 -0.097458 0.063796 -0.009818
5.69424 4.73747 4.49686 0.121699 -0.214199 -0.023643
3.04872 3.54461 6.58479 0.067217 0.141449 -0.010897
3.29518 5.76506 5.07878 0.663234 -0.112941 0.022897
3.31992 2.20963 5.66417 0.008027 -0.221165 -0.087480
6.08341 3.15770 4.53316 -0.048639 0.018290 0.067968
2.85563 5.18244 6.57400 0.130459 -0.276814 -0.134760
4.83907 6.12304 4.45952 -0.198938 -0.291795 -0.031758
3.38589 1.06533 6.60482 -0.082250 -0.064840 0.019167
2.23936 2.05038 4.63713 0.097885 0.060361 0.151143
6.62004 2.82869 3.19645 0.026750 -0.233764 -0.118989
7.08113 2.94348 5.61156 0.080429 -0.024743 0.023523
1.43781 5.43673 6.96582 0.061214 0.141101 -0.359473
3.75482 5.82539 7.56344 0.115573 -0.071393 0.151459
3.92303 8.17710 5.19130 -0.263355 0.466222 -0.015553
4.70593 6.56952 3.04257 -0.281375 0.013036 0.158374
5.79858 7.03786 5.16625 -0.569900 0.057084 0.201678
3.26009 7.82459 5.07867 0.169426 0.550315 -0.003838
-----------------------------------------------------------------------------------
total drift: 0.004959 -0.023902 0.012008
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7664710940 eV
energy without entropy= -90.7802715959 energy(sigma->0) = -90.77107126
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.214
2 1.232 2.996 0.004 4.233
3 1.236 2.971 0.005 4.212
4 1.243 2.937 0.006 4.186
5 0.671 0.951 0.304 1.927
6 0.673 0.965 0.317 1.954
7 0.673 0.951 0.295 1.919
8 0.671 0.931 0.290 1.892
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.151
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.159 0.001 0.000 0.160
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.68 1.23 26.07
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.000
User time (sec): 158.083
System time (sec): 0.916
Elapsed time (sec): 159.182
Maximum memory used (kb): 890524.
Average memory used (kb): N/A
Minor page faults: 164637
Major page faults: 0
Voluntary context switches: 3499