./iterations/neb0_image02_iter230_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 07:13:56
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 0.460 0.261 0.491- 6 1.64 5 1.64
2 0.530 0.490 0.367- 6 1.64 8 1.65
3 0.314 0.357 0.699- 5 1.64 7 1.65
4 0.263 0.609 0.604- 18 0.97 7 1.65
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.583 0.348 0.429- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.246 0.504 0.730- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.559 0.652 0.358- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.343 0.109 0.656- 5 1.49
10 0.207 0.241 0.496- 5 1.49
11 0.642 0.268 0.318- 6 1.48
12 0.683 0.378 0.536- 6 1.49
13 0.099 0.488 0.746- 7 1.48
14 0.313 0.554 0.854- 7 1.49
15 0.434 0.719 0.312- 8 1.49
16 0.670 0.681 0.262- 8 1.49
17 0.596 0.706 0.493- 8 1.50
18 0.340 0.667 0.596- 4 0.97
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)
0.459751520 0.261093000 0.491192350
0.529623620 0.490412350 0.367166650
0.313938590 0.357024110 0.699059810
0.262639270 0.609156370 0.603803270
0.327058850 0.239216740 0.585265750
0.583477360 0.347903020 0.428765340
0.246027790 0.504148610 0.730202580
0.558864390 0.652294780 0.357774600
0.342933760 0.109146170 0.655990860
0.207376520 0.240719880 0.496320330
0.642499780 0.268461400 0.318055820
0.683295180 0.377742000 0.535562850
0.099218480 0.488443710 0.745769440
0.312574800 0.554072220 0.853654100
0.434363140 0.719112180 0.312028690
0.670171750 0.680589240 0.262269830
0.595857570 0.706293890 0.492667880
0.340413840 0.666688360 0.595507870
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)
0.45975152 0.26109300 0.49119235
0.52962362 0.49041235 0.36716665
0.31393859 0.35702411 0.69905981
0.26263927 0.60915637 0.60380327
0.32705885 0.23921674 0.58526575
0.58347736 0.34790302 0.42876534
0.24602779 0.50414861 0.73020258
0.55886439 0.65229478 0.35777460
0.34293376 0.10914617 0.65599086
0.20737652 0.24071988 0.49632033
0.64249978 0.26846140 0.31805582
0.68329518 0.37774200 0.53556285
0.09921848 0.48844371 0.74576944
0.31257480 0.55407222 0.85365410
0.43436314 0.71911218 0.31202869
0.67017175 0.68058924 0.26226983
0.59585757 0.70629389 0.49266788
0.34041384 0.66668836 0.59550787
position of ions in cartesian coordinates (Angst):
4.59751520 2.61093000 4.91192350
5.29623620 4.90412350 3.67166650
3.13938590 3.57024110 6.99059810
2.62639270 6.09156370 6.03803270
3.27058850 2.39216740 5.85265750
5.83477360 3.47903020 4.28765340
2.46027790 5.04148610 7.30202580
5.58864390 6.52294780 3.57774600
3.42933760 1.09146170 6.55990860
2.07376520 2.40719880 4.96320330
6.42499780 2.68461400 3.18055820
6.83295180 3.77742000 5.35562850
0.99218480 4.88443710 7.45769440
3.12574800 5.54072220 8.53654100
4.34363140 7.19112180 3.12028690
6.70171750 6.80589240 2.62269830
5.95857570 7.06293890 4.92667880
3.40413840 6.66688360 5.95507870
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4064 (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) : 0.3662374E+03 (-0.1429519E+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 = 843.78350392
-Hartree energ DENC = -2638.64956033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80281695
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00139819
eigenvalues EBANDS = -271.42555585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.23742087 eV
energy without entropy = 366.23602268 energy(sigma->0) = 366.23695481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3658753E+03 (-0.3554652E+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 = 843.78350392
-Hartree energ DENC = -2638.64956033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80281695
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00398936
eigenvalues EBANDS = -637.30348224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.36208566 eV
energy without entropy = 0.35809629 energy(sigma->0) = 0.36075587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9603299E+02 (-0.9570208E+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 = 843.78350392
-Hartree energ DENC = -2638.64956033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80281695
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02221749
eigenvalues EBANDS = -733.35469613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67090011 eV
energy without entropy = -95.69311760 energy(sigma->0) = -95.67830594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4556855E+01 (-0.4546315E+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 = 843.78350392
-Hartree energ DENC = -2638.64956033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80281695
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02760135
eigenvalues EBANDS = -737.91693534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22775546 eV
energy without entropy = -100.25535681 energy(sigma->0) = -100.23695591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9071761E-01 (-0.9068356E-01)
number of electron 50.0000132 magnetization
augmentation part 2.6710412 magnetization
Broyden mixing:
rms(total) = 0.22195E+01 rms(broyden)= 0.22185E+01
rms(prec ) = 0.27313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2638.64956033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80281695
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02728535
eigenvalues EBANDS = -738.00733695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31847308 eV
energy without entropy = -100.34575842 energy(sigma->0) = -100.32756819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8646954E+01 (-0.3093810E+01)
number of electron 50.0000109 magnetization
augmentation part 2.1081764 magnetization
Broyden mixing:
rms(total) = 0.11698E+01 rms(broyden)= 0.11695E+01
rms(prec ) = 0.13028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2741.77329945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57678746
PAW double counting = 3101.63925708 -3040.05285079
entropy T*S EENTRO = 0.02363826
eigenvalues EBANDS = -631.50370682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67151915 eV
energy without entropy = -91.69515741 energy(sigma->0) = -91.67939857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8171887E+00 (-0.1824483E+00)
number of electron 50.0000106 magnetization
augmentation part 2.0204789 magnetization
Broyden mixing:
rms(total) = 0.48424E+00 rms(broyden)= 0.48417E+00
rms(prec ) = 0.59054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
1.1444 1.3719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2767.94585830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66756391
PAW double counting = 4725.26511865 -4663.78789096
entropy T*S EENTRO = 0.02229304
eigenvalues EBANDS = -606.49421195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85433049 eV
energy without entropy = -90.87662353 energy(sigma->0) = -90.86176150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3807442E+00 (-0.5554660E-01)
number of electron 50.0000108 magnetization
augmentation part 2.0441100 magnetization
Broyden mixing:
rms(total) = 0.16928E+00 rms(broyden)= 0.16926E+00
rms(prec ) = 0.22990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.2006 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2782.70927244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89606492
PAW double counting = 5430.57745868 -5369.09980996
entropy T*S EENTRO = 0.02191672
eigenvalues EBANDS = -592.57859931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47358628 eV
energy without entropy = -90.49550300 energy(sigma->0) = -90.48089186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8549206E-01 (-0.1355548E-01)
number of electron 50.0000108 magnetization
augmentation part 2.0474291 magnetization
Broyden mixing:
rms(total) = 0.42838E-01 rms(broyden)= 0.42815E-01
rms(prec ) = 0.84727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5333
2.3973 1.1057 1.1057 1.5245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2798.69686823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93358242
PAW double counting = 5741.06119507 -5679.63943445
entropy T*S EENTRO = 0.02166723
eigenvalues EBANDS = -577.48689138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38809422 eV
energy without entropy = -90.40976145 energy(sigma->0) = -90.39531663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4897988E-02 (-0.4861928E-02)
number of electron 50.0000107 magnetization
augmentation part 2.0366365 magnetization
Broyden mixing:
rms(total) = 0.32898E-01 rms(broyden)= 0.32883E-01
rms(prec ) = 0.54748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
2.2501 2.2501 0.9239 1.1256 1.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2807.45067034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30860014
PAW double counting = 5780.13069907 -5718.72391935
entropy T*S EENTRO = 0.02134548
eigenvalues EBANDS = -569.08790635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38319623 eV
energy without entropy = -90.40454172 energy(sigma->0) = -90.39031139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3741525E-02 (-0.7884948E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0399837 magnetization
Broyden mixing:
rms(total) = 0.11689E-01 rms(broyden)= 0.11686E-01
rms(prec ) = 0.31030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
2.6583 2.0658 1.0739 1.0739 1.1944 1.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2807.96576499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23231932
PAW double counting = 5722.62759114 -5661.18543442
entropy T*S EENTRO = 0.02131117
eigenvalues EBANDS = -568.53561510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38693776 eV
energy without entropy = -90.40824893 energy(sigma->0) = -90.39404148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2890325E-02 (-0.6248111E-03)
number of electron 50.0000108 magnetization
augmentation part 2.0432954 magnetization
Broyden mixing:
rms(total) = 0.13125E-01 rms(broyden)= 0.13118E-01
rms(prec ) = 0.23604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5167
2.6417 2.6417 0.9747 1.1465 1.1465 1.0331 1.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2810.47037992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31097352
PAW double counting = 5724.78080765 -5663.32830208
entropy T*S EENTRO = 0.02107035
eigenvalues EBANDS = -566.12265271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38982808 eV
energy without entropy = -90.41089843 energy(sigma->0) = -90.39685153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2731726E-02 (-0.1835364E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0413728 magnetization
Broyden mixing:
rms(total) = 0.82288E-02 rms(broyden)= 0.82267E-02
rms(prec ) = 0.15089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
3.3691 2.5183 2.0769 0.9312 1.0803 1.0803 1.0544 1.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2811.51832556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30840767
PAW double counting = 5708.74179555 -5647.28651274
entropy T*S EENTRO = 0.02103513
eigenvalues EBANDS = -565.07761497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39255981 eV
energy without entropy = -90.41359494 energy(sigma->0) = -90.39957152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3133160E-02 (-0.1270936E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0401292 magnetization
Broyden mixing:
rms(total) = 0.68364E-02 rms(broyden)= 0.68343E-02
rms(prec ) = 0.10056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7027
4.2667 2.4491 2.4491 1.1623 1.1623 1.0633 0.8923 0.9397 0.9397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2813.01875972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35084797
PAW double counting = 5720.47657104 -5659.02125477
entropy T*S EENTRO = 0.02092621
eigenvalues EBANDS = -563.62267882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39569297 eV
energy without entropy = -90.41661918 energy(sigma->0) = -90.40266837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1844748E-02 (-0.3281259E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0394451 magnetization
Broyden mixing:
rms(total) = 0.48400E-02 rms(broyden)= 0.48392E-02
rms(prec ) = 0.70427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8000
5.2475 2.6760 2.3848 1.5185 1.0531 1.0531 1.0876 1.0876 0.9459 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2813.49294010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36141823
PAW double counting = 5721.47318290 -5660.01981027
entropy T*S EENTRO = 0.02086886
eigenvalues EBANDS = -563.15891245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39753772 eV
energy without entropy = -90.41840658 energy(sigma->0) = -90.40449400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1449623E-02 (-0.9294833E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0416694 magnetization
Broyden mixing:
rms(total) = 0.39573E-02 rms(broyden)= 0.39523E-02
rms(prec ) = 0.53782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8362
5.8768 2.7857 2.5814 1.7569 1.0255 1.0255 1.1346 1.1346 1.0176 0.9682
0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2813.33549653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34107582
PAW double counting = 5714.47978973 -5653.02191687
entropy T*S EENTRO = 0.02087863
eigenvalues EBANDS = -563.30197324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39898734 eV
energy without entropy = -90.41986597 energy(sigma->0) = -90.40594688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.6067604E-03 (-0.1492144E-04)
number of electron 50.0000107 magnetization
augmentation part 2.0412621 magnetization
Broyden mixing:
rms(total) = 0.22962E-02 rms(broyden)= 0.22959E-02
rms(prec ) = 0.28971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8064
6.0998 2.8508 2.2614 2.1353 1.0506 1.0506 1.1613 1.1613 1.0348 1.0348
0.9061 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2813.42956456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34363386
PAW double counting = 5717.25271386 -5655.79656873
entropy T*S EENTRO = 0.02089950
eigenvalues EBANDS = -563.20936314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39959410 eV
energy without entropy = -90.42049359 energy(sigma->0) = -90.40656060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2686980E-03 (-0.6856805E-05)
number of electron 50.0000107 magnetization
augmentation part 2.0410878 magnetization
Broyden mixing:
rms(total) = 0.76803E-03 rms(broyden)= 0.76682E-03
rms(prec ) = 0.11821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9374
7.0613 3.5322 2.5552 2.2541 1.0603 1.0603 1.4686 1.1482 1.1482 1.0523
1.0523 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2813.38191685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34033808
PAW double counting = 5717.76681774 -5656.31038800
entropy T*S EENTRO = 0.02087490
eigenvalues EBANDS = -563.25424378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39986280 eV
energy without entropy = -90.42073769 energy(sigma->0) = -90.40682110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 582
total energy-change (2. order) :-0.1978186E-03 (-0.3204960E-05)
number of electron 50.0000107 magnetization
augmentation part 2.0407961 magnetization
Broyden mixing:
rms(total) = 0.55553E-03 rms(broyden)= 0.55472E-03
rms(prec ) = 0.75654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9125
7.2511 3.9312 2.5912 2.2113 1.5738 1.0658 1.0658 1.0965 1.0965 1.1165
1.1165 0.9617 0.8874 0.8101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2813.41517921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34224545
PAW double counting = 5720.00824000 -5658.55234283
entropy T*S EENTRO = 0.02086492
eigenvalues EBANDS = -563.22254406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40006062 eV
energy without entropy = -90.42092553 energy(sigma->0) = -90.40701559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3534205E-04 (-0.2934171E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0407889 magnetization
Broyden mixing:
rms(total) = 0.47739E-03 rms(broyden)= 0.47735E-03
rms(prec ) = 0.62585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9670
7.4747 4.1553 2.5459 2.5459 1.9942 1.0733 1.0733 1.1914 1.1914 1.3223
1.1448 1.1448 0.9008 0.8734 0.8734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2813.40830235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34190260
PAW double counting = 5719.58970558 -5658.13370120
entropy T*S EENTRO = 0.02087677
eigenvalues EBANDS = -563.22923248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40009596 eV
energy without entropy = -90.42097273 energy(sigma->0) = -90.40705488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5669665E-04 (-0.1195623E-05)
number of electron 50.0000107 magnetization
augmentation part 2.0408299 magnetization
Broyden mixing:
rms(total) = 0.31579E-03 rms(broyden)= 0.31555E-03
rms(prec ) = 0.40652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9682
7.7282 4.4954 2.7815 2.7815 2.0809 1.5855 1.0680 1.0680 1.0453 1.0453
1.1076 1.1076 0.9185 0.9185 0.9071 0.8529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2813.39041372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34136888
PAW double counting = 5718.50700247 -5657.05077352
entropy T*S EENTRO = 0.02088918
eigenvalues EBANDS = -563.24688107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40015265 eV
energy without entropy = -90.42104183 energy(sigma->0) = -90.40711571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4605520E-05 (-0.3122884E-06)
number of electron 50.0000107 magnetization
augmentation part 2.0408299 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.78350392
-Hartree energ DENC = -2813.38916096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34132095
PAW double counting = 5718.53065492 -5657.07437174
entropy T*S EENTRO = 0.02087744
eigenvalues EBANDS = -563.24813298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40015726 eV
energy without entropy = -90.42103470 energy(sigma->0) = -90.40711641
--------------------------------------------------------------------------------------------------------
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 -79.7153 2 -79.6905 3 -79.6085 4 -79.6517 5 -93.1148
6 -93.1199 7 -92.9588 8 -92.8417 9 -39.6740 10 -39.6290
11 -39.6376 12 -39.6454 13 -39.5520 14 -39.6179 15 -39.8120
16 -39.7944 17 -39.8353 18 -43.9844
E-fermi : -5.8076 XC(G=0): -2.6725 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1978 2.00000
2 -24.0063 2.00000
3 -23.6621 2.00000
4 -23.3399 2.00000
5 -14.0994 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.770 20.578 0.041 0.019 -0.004 -0.052 -0.024 0.005
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-0.015 0.019 0.026 -10.267 0.069 -0.035 12.684 -0.092
0.003 -0.004 -0.047 0.069 -10.337 0.063 -0.092 12.778
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total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.112 0.051 -0.011 0.045 0.021 -0.005
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-0.005 -0.002 0.064 -0.095 0.396 0.018 -0.027 0.073
------------------------ 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 -20.21515 867.18628 -3.18969 8.24952 -166.74629 -602.57149
Hartree 729.09542 1310.91166 773.39273 -30.10602 -96.73241 -428.91978
E(xc) -204.16143 -203.49401 -204.32128 0.19590 -0.18213 -0.32530
Local -1287.56674 -2733.03264 -1362.44007 34.89218 255.17734 1017.25352
n-local 16.78090 16.64626 16.19711 0.24743 -0.32484 -0.27975
augment 7.16664 6.51532 8.05487 -0.78676 0.41025 0.54028
Kinetic 748.22641 724.65835 761.58013 -12.87574 8.48696 14.30884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1408795 -3.0757147 -3.1931439 -0.1834908 0.0888715 0.0063091
in kB -5.0322460 -4.9278404 -5.1159828 -0.2939848 0.1423878 0.0101084
external PRESSURE = -5.0253564 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
-----------------------------------------------------------------------------------------------
-.393E+02 0.159E+03 0.516E+02 0.406E+02 -.172E+03 -.578E+02 -.132E+01 0.132E+02 0.618E+01 0.169E-03 -.436E-04 0.536E-03
-.117E+02 -.413E+02 0.125E+03 -.472E+01 0.370E+02 -.136E+03 0.164E+02 0.427E+01 0.105E+02 0.891E-03 0.339E-03 0.286E-03
0.166E+02 0.702E+02 -.163E+03 -.611E+01 -.753E+02 0.179E+03 -.105E+02 0.507E+01 -.165E+02 0.209E-03 -.662E-03 0.574E-03
0.105E+03 -.145E+03 0.525E+02 -.135E+03 0.142E+03 -.739E+02 0.301E+02 0.307E+01 0.214E+02 -.666E-03 0.698E-03 -.255E-03
0.940E+02 0.145E+03 -.137E+01 -.968E+02 -.148E+03 0.108E+01 0.277E+01 0.236E+01 0.251E+00 -.974E-03 -.170E-06 0.137E-02
-.155E+03 0.624E+02 0.312E+02 0.159E+03 -.631E+02 -.314E+02 -.396E+01 0.710E+00 0.872E-01 0.131E-02 -.132E-03 0.532E-04
0.863E+02 -.491E+02 -.140E+03 -.881E+02 0.508E+02 0.142E+03 0.172E+01 -.174E+01 -.238E+01 0.170E-03 0.426E-05 -.531E-03
-.487E+02 -.141E+03 0.460E+02 0.491E+02 0.145E+03 -.462E+02 -.301E+00 -.318E+01 0.181E+00 0.722E-04 0.939E-03 0.708E-04
0.323E+01 0.453E+02 -.222E+02 -.290E+01 -.480E+02 0.237E+02 -.340E+00 0.277E+01 -.151E+01 -.763E-04 -.947E-04 0.116E-03
0.440E+02 0.168E+02 0.265E+02 -.465E+02 -.168E+02 -.283E+02 0.252E+01 -.364E-01 0.189E+01 -.108E-03 -.463E-04 0.103E-03
-.296E+02 0.284E+02 0.353E+02 0.308E+02 -.301E+02 -.377E+02 -.127E+01 0.171E+01 0.240E+01 0.852E-04 -.795E-04 -.262E-04
-.440E+02 -.210E+00 -.270E+02 0.461E+02 0.789E+00 0.292E+02 -.210E+01 -.619E+00 -.224E+01 0.863E-04 -.199E-04 0.581E-04
0.487E+02 -.581E+00 -.180E+02 -.519E+02 0.229E+00 0.184E+02 0.317E+01 0.318E+00 -.329E+00 -.678E-04 -.805E-05 -.256E-05
-.930E+01 -.193E+02 -.449E+02 0.107E+02 0.204E+02 0.475E+02 -.140E+01 -.104E+01 -.263E+01 0.214E-04 0.435E-04 0.386E-04
0.235E+02 -.294E+02 0.219E+02 -.262E+02 0.308E+02 -.229E+02 0.266E+01 -.141E+01 0.983E+00 0.371E-04 0.791E-04 0.374E-04
-.309E+02 -.187E+02 0.276E+02 0.332E+02 0.193E+02 -.295E+02 -.231E+01 -.595E+00 0.199E+01 -.189E-04 0.821E-04 -.702E-05
-.205E+02 -.284E+02 -.250E+02 0.212E+02 0.295E+02 0.277E+02 -.790E+00 -.111E+01 -.270E+01 -.412E-04 0.713E-04 0.220E-04
-.607E+02 -.725E+02 0.508E+01 0.672E+02 0.774E+02 -.591E+01 -.651E+01 -.503E+01 0.912E+00 -.491E-03 -.242E-03 0.679E-04
-----------------------------------------------------------------------------------------------
-.286E+02 -.187E+02 -.184E+02 0.284E-13 0.213E-12 0.808E-13 0.286E+02 0.187E+02 0.184E+02 0.607E-03 0.928E-03 0.251E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59752 2.61093 4.91192 -0.003338 -0.008446 0.015599
5.29624 4.90412 3.67167 0.019997 -0.015074 -0.002745
3.13939 3.57024 6.99060 0.007191 -0.000296 -0.043644
2.62639 6.09156 6.03803 0.023154 0.138219 -0.043635
3.27059 2.39217 5.85266 0.038213 0.039660 -0.032341
5.83477 3.47903 4.28765 0.037307 0.022894 -0.018518
2.46028 5.04149 7.30203 -0.016690 -0.026930 0.014119
5.58864 6.52295 3.57775 0.032005 -0.007778 -0.005184
3.42934 1.09146 6.55991 -0.009972 0.045009 -0.021717
2.07377 2.40720 4.96320 0.003003 -0.026838 0.030080
6.42500 2.68461 3.18056 -0.001273 -0.029985 0.011104
6.83295 3.77742 5.35563 -0.008636 -0.038677 0.026118
0.99218 4.88444 7.45769 -0.002592 -0.034239 0.018262
3.12575 5.54072 8.53654 0.000967 0.042206 -0.014111
4.34363 7.19112 3.12029 -0.063232 0.037115 -0.038639
6.70172 6.80589 2.62270 -0.024419 -0.008282 0.026796
5.95858 7.06294 4.92668 -0.012619 -0.022622 -0.002165
3.40414 6.66688 5.95508 -0.019066 -0.105937 0.080620
-----------------------------------------------------------------------------------
total drift: 0.003984 -0.008954 -0.007430
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4001572596 eV
energy without entropy= -90.4210346984 energy(sigma->0) = -90.40711641
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.982 0.004 4.219
2 1.235 2.972 0.005 4.212
3 1.238 2.969 0.005 4.212
4 1.243 2.948 0.010 4.202
5 0.670 0.955 0.306 1.932
6 0.670 0.959 0.310 1.938
7 0.675 0.961 0.299 1.934
8 0.687 0.980 0.204 1.871
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 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 159.487
User time (sec): 158.659
System time (sec): 0.828
Elapsed time (sec): 159.729
Maximum memory used (kb): 897956.
Average memory used (kb): N/A
Minor page faults: 169326
Major page faults: 0
Voluntary context switches: 2618