./iterations/neb0_image08_iter73_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 2024.09.29 23:52:59
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 0.472 0.218 0.489- 6 1.64 5 1.64
2 0.557 0.459 0.402- 8 1.64 6 1.64
3 0.331 0.354 0.675- 5 1.65 7 1.65
4 0.367 0.586 0.544- 7 1.64 8 1.64
5 0.334 0.221 0.578- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.515 0.675- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.331 0.101 0.665- 5 1.48
10 0.218 0.225 0.485- 5 1.48
11 0.663 0.244 0.324- 6 1.48
12 0.696 0.316 0.559- 6 1.49
13 0.152 0.538 0.665- 7 1.49
14 0.356 0.573 0.800- 7 1.49
15 0.333 0.839 0.416- 18 0.75
16 0.473 0.684 0.332- 8 1.48
17 0.607 0.670 0.539- 8 1.49
18 0.317 0.817 0.486- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471775790 0.217905130 0.488892400
0.556619300 0.458739580 0.401572090
0.330510770 0.353888400 0.675118840
0.367123910 0.585975450 0.543573840
0.334054390 0.221069390 0.578080620
0.602044980 0.306984100 0.443945500
0.298543860 0.515308830 0.674622060
0.503678490 0.604840470 0.453921920
0.330691680 0.101344110 0.665011380
0.218344990 0.225341180 0.485437010
0.663057660 0.244197460 0.324388390
0.696210420 0.316146500 0.558766740
0.151750810 0.537715240 0.665053200
0.355942560 0.572909270 0.799517650
0.333152340 0.839038310 0.415670070
0.472824530 0.683939770 0.332498450
0.606897620 0.670270680 0.539308490
0.316862030 0.816904130 0.485679340
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)
0.47177579 0.21790513 0.48889240
0.55661930 0.45873958 0.40157209
0.33051077 0.35388840 0.67511884
0.36712391 0.58597545 0.54357384
0.33405439 0.22106939 0.57808062
0.60204498 0.30698410 0.44394550
0.29854386 0.51530883 0.67462206
0.50367849 0.60484047 0.45392192
0.33069168 0.10134411 0.66501138
0.21834499 0.22534118 0.48543701
0.66305766 0.24419746 0.32438839
0.69621042 0.31614650 0.55876674
0.15175081 0.53771524 0.66505320
0.35594256 0.57290927 0.79951765
0.33315234 0.83903831 0.41567007
0.47282453 0.68393977 0.33249845
0.60689762 0.67027068 0.53930849
0.31686203 0.81690413 0.48567934
position of ions in cartesian coordinates (Angst):
4.71775790 2.17905130 4.88892400
5.56619300 4.58739580 4.01572090
3.30510770 3.53888400 6.75118840
3.67123910 5.85975450 5.43573840
3.34054390 2.21069390 5.78080620
6.02044980 3.06984100 4.43945500
2.98543860 5.15308830 6.74622060
5.03678490 6.04840470 4.53921920
3.30691680 1.01344110 6.65011380
2.18344990 2.25341180 4.85437010
6.63057660 2.44197460 3.24388390
6.96210420 3.16146500 5.58766740
1.51750810 5.37715240 6.65053200
3.55942560 5.72909270 7.99517650
3.33152340 8.39038310 4.15670070
4.72824530 6.83939770 3.32498450
6.06897620 6.70270680 5.39308490
3.16862030 8.16904130 4.85679340
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1341
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3767349E+03 (-0.1428471E+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 = 1106.45491407
-Hartree energ DENC = -2896.32629537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27096465
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00622999
eigenvalues EBANDS = -266.39576333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.73486801 eV
energy without entropy = 376.72863801 energy(sigma->0) = 376.73279134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3728721E+03 (-0.3593063E+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 = 1106.45491407
-Hartree energ DENC = -2896.32629537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27096465
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00479377
eigenvalues EBANDS = -639.26639236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.86280276 eV
energy without entropy = 3.85800899 energy(sigma->0) = 3.86120484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1007122E+03 (-0.1003818E+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 = 1106.45491407
-Hartree energ DENC = -2896.32629537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27096465
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01534101
eigenvalues EBANDS = -739.98916973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.84942737 eV
energy without entropy = -96.86476838 energy(sigma->0) = -96.85454104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4298778E+01 (-0.4289006E+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 = 1106.45491407
-Hartree energ DENC = -2896.32629537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27096465
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02014553
eigenvalues EBANDS = -744.29275220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14820532 eV
energy without entropy = -101.16835085 energy(sigma->0) = -101.15492050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8392495E-01 (-0.8388853E-01)
number of electron 49.9999962 magnetization
augmentation part 2.6992490 magnetization
Broyden mixing:
rms(total) = 0.22781E+01 rms(broyden)= 0.22772E+01
rms(prec ) = 0.27798E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -2896.32629537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27096465
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01974535
eigenvalues EBANDS = -744.37627696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23213027 eV
energy without entropy = -101.25187561 energy(sigma->0) = -101.23871205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8651428E+01 (-0.3082278E+01)
number of electron 49.9999964 magnetization
augmentation part 2.1322752 magnetization
Broyden mixing:
rms(total) = 0.11933E+01 rms(broyden)= 0.11929E+01
rms(prec ) = 0.13259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
1.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -2998.42865923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07816591
PAW double counting = 3169.67299300 -3108.06893559
entropy T*S EENTRO = 0.01879508
eigenvalues EBANDS = -638.94312636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58070192 eV
energy without entropy = -92.59949700 energy(sigma->0) = -92.58696695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8731230E+00 (-0.1700391E+00)
number of electron 49.9999964 magnetization
augmentation part 2.0451487 magnetization
Broyden mixing:
rms(total) = 0.48138E+00 rms(broyden)= 0.48131E+00
rms(prec ) = 0.58591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.1134 1.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3025.37883951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26543634
PAW double counting = 4910.25915533 -4848.78713378
entropy T*S EENTRO = 0.01641638
eigenvalues EBANDS = -613.17267897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70757894 eV
energy without entropy = -91.72399532 energy(sigma->0) = -91.71305106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3808198E+00 (-0.5546487E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0647213 magnetization
Broyden mixing:
rms(total) = 0.16269E+00 rms(broyden)= 0.16267E+00
rms(prec ) = 0.22272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.1925 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3041.22379616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.56357521
PAW double counting = 5688.58820980 -5627.12823887
entropy T*S EENTRO = 0.01488207
eigenvalues EBANDS = -598.23145647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32675914 eV
energy without entropy = -91.34164121 energy(sigma->0) = -91.33171983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8400542E-01 (-0.1308118E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0668624 magnetization
Broyden mixing:
rms(total) = 0.42564E-01 rms(broyden)= 0.42541E-01
rms(prec ) = 0.86826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
2.4685 1.0970 1.0970 1.7262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3057.13084892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56183991
PAW double counting = 5996.93203876 -5935.52590637
entropy T*S EENTRO = 0.01479718
eigenvalues EBANDS = -583.18473956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24275373 eV
energy without entropy = -91.25755091 energy(sigma->0) = -91.24768612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9462643E-02 (-0.4821648E-02)
number of electron 49.9999965 magnetization
augmentation part 2.0559169 magnetization
Broyden mixing:
rms(total) = 0.31145E-01 rms(broyden)= 0.31132E-01
rms(prec ) = 0.54094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6556
2.5057 2.5057 0.9484 1.1591 1.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3067.57442476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96891004
PAW double counting = 6011.90534280 -5950.51466675
entropy T*S EENTRO = 0.01515444
eigenvalues EBANDS = -573.12367212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23329108 eV
energy without entropy = -91.24844552 energy(sigma->0) = -91.23834256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4819502E-02 (-0.1497966E-02)
number of electron 49.9999965 magnetization
augmentation part 2.0639283 magnetization
Broyden mixing:
rms(total) = 0.16218E-01 rms(broyden)= 0.16209E-01
rms(prec ) = 0.30939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6804
2.8308 2.0077 2.0077 0.9399 1.1482 1.1482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3068.65527331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85554907
PAW double counting = 5919.41237784 -5857.97115640
entropy T*S EENTRO = 0.01507464
eigenvalues EBANDS = -571.98474769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23811058 eV
energy without entropy = -91.25318523 energy(sigma->0) = -91.24313547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2871014E-02 (-0.3237310E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0646747 magnetization
Broyden mixing:
rms(total) = 0.13204E-01 rms(broyden)= 0.13203E-01
rms(prec ) = 0.21052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8033
3.7151 2.6028 1.9770 0.9713 1.0536 1.1517 1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3071.64708283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95618369
PAW double counting = 5942.26548047 -5880.82138843
entropy T*S EENTRO = 0.01501848
eigenvalues EBANDS = -569.09925825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24098160 eV
energy without entropy = -91.25600008 energy(sigma->0) = -91.24598776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3901259E-02 (-0.2381596E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0607651 magnetization
Broyden mixing:
rms(total) = 0.48866E-02 rms(broyden)= 0.48799E-02
rms(prec ) = 0.90914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8545
4.4329 2.5410 2.2016 1.3854 0.9736 1.0062 1.1474 1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3073.41637582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98296016
PAW double counting = 5947.92944548 -5886.48981653
entropy T*S EENTRO = 0.01508579
eigenvalues EBANDS = -567.35624720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24488286 eV
energy without entropy = -91.25996865 energy(sigma->0) = -91.24991146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3050415E-02 (-0.5026181E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0607132 magnetization
Broyden mixing:
rms(total) = 0.36606E-02 rms(broyden)= 0.36594E-02
rms(prec ) = 0.58302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9837
5.7509 2.7247 2.4590 1.6575 0.9149 1.0793 1.0793 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3073.98073105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99025949
PAW double counting = 5953.75916807 -5892.31976849
entropy T*S EENTRO = 0.01510665
eigenvalues EBANDS = -566.80203321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24793327 eV
energy without entropy = -91.26303993 energy(sigma->0) = -91.25296882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2163971E-02 (-0.1903847E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0604905 magnetization
Broyden mixing:
rms(total) = 0.34423E-02 rms(broyden)= 0.34421E-02
rms(prec ) = 0.46320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0021
6.3266 2.7849 2.3984 2.0062 1.1848 1.1848 0.9486 0.9486 1.1187 1.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3074.21039008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99281391
PAW double counting = 5954.26385325 -5892.82622793
entropy T*S EENTRO = 0.01509401
eigenvalues EBANDS = -566.57530568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25009724 eV
energy without entropy = -91.26519126 energy(sigma->0) = -91.25512858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1036173E-02 (-0.3089827E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0619075 magnetization
Broyden mixing:
rms(total) = 0.19491E-02 rms(broyden)= 0.19468E-02
rms(prec ) = 0.26545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0131
6.8736 3.1691 2.5271 2.0082 1.2200 0.9382 0.9382 1.1482 1.1482 1.0869
1.0869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3073.96594435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97509101
PAW double counting = 5945.10988592 -5883.66874092
entropy T*S EENTRO = 0.01506678
eigenvalues EBANDS = -566.80655712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25113342 eV
energy without entropy = -91.26620020 energy(sigma->0) = -91.25615568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3233502E-03 (-0.3520392E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0617699 magnetization
Broyden mixing:
rms(total) = 0.14068E-02 rms(broyden)= 0.14066E-02
rms(prec ) = 0.17942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0743
7.2172 3.6147 2.6187 2.3101 1.8204 1.1983 1.1983 1.1118 1.1118 0.9363
0.9363 0.8184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3073.99517666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97666547
PAW double counting = 5946.63722444 -5885.19686088
entropy T*S EENTRO = 0.01508288
eigenvalues EBANDS = -566.77845729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25145677 eV
energy without entropy = -91.26653964 energy(sigma->0) = -91.25648439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2578701E-03 (-0.5426522E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0614052 magnetization
Broyden mixing:
rms(total) = 0.82961E-03 rms(broyden)= 0.82903E-03
rms(prec ) = 0.10591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0388
7.3993 4.1519 2.5171 2.5171 1.8319 1.1347 1.1347 1.0539 1.0539 0.9276
0.9276 0.9276 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3073.98518169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97688399
PAW double counting = 5947.62674570 -5886.18671916
entropy T*S EENTRO = 0.01509222
eigenvalues EBANDS = -566.78860096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25171464 eV
energy without entropy = -91.26680685 energy(sigma->0) = -91.25674538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2885992E-04 (-0.5421990E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0614132 magnetization
Broyden mixing:
rms(total) = 0.39550E-03 rms(broyden)= 0.39539E-03
rms(prec ) = 0.50883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0296
7.6001 4.2681 2.6531 2.4038 1.8941 1.1990 1.1990 1.1245 1.1245 0.9464
0.9540 0.9540 1.0472 1.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3073.97278855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97625467
PAW double counting = 5947.41912431 -5885.97905186
entropy T*S EENTRO = 0.01508206
eigenvalues EBANDS = -566.80042940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25174350 eV
energy without entropy = -91.26682556 energy(sigma->0) = -91.25677085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3889710E-04 (-0.1370481E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0614141 magnetization
Broyden mixing:
rms(total) = 0.53086E-03 rms(broyden)= 0.53050E-03
rms(prec ) = 0.67392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0374
7.8115 4.6460 2.6980 2.6423 1.8473 1.8473 0.9578 0.9578 1.1339 1.1339
1.1027 1.1027 0.9350 0.9350 0.8091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3073.97555768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97659586
PAW double counting = 5947.73608489 -5886.29610199
entropy T*S EENTRO = 0.01507442
eigenvalues EBANDS = -566.79794317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25178239 eV
energy without entropy = -91.26685682 energy(sigma->0) = -91.25680720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1716036E-04 (-0.2725804E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0614070 magnetization
Broyden mixing:
rms(total) = 0.38184E-03 rms(broyden)= 0.38182E-03
rms(prec ) = 0.48368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0219
7.9403 4.8364 2.9073 2.5052 2.0198 2.0198 1.0452 1.0452 1.1310 1.1310
1.0721 1.0721 0.9422 0.9422 0.8705 0.8705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3073.97760494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97670405
PAW double counting = 5948.19692701 -5886.75702831
entropy T*S EENTRO = 0.01507899
eigenvalues EBANDS = -566.79594162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25179955 eV
energy without entropy = -91.26687854 energy(sigma->0) = -91.25682588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.4608675E-05 (-0.3872712E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0614070 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.45491407
-Hartree energ DENC = -3073.98529107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97716348
PAW double counting = 5948.54236365 -5887.10257728
entropy T*S EENTRO = 0.01508423
eigenvalues EBANDS = -566.78861244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25180416 eV
energy without entropy = -91.26688840 energy(sigma->0) = -91.25683224
--------------------------------------------------------------------------------------------------------
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 -79.6861 2 -79.6888 3 -79.7204 4 -79.7334 5 -93.1144
6 -93.1041 7 -93.1611 8 -93.1279 9 -39.7088 10 -39.6670
11 -39.7103 12 -39.6448 13 -39.6990 14 -39.7027 15 -40.3424
16 -39.6897 17 -39.6844 18 -40.3660
E-fermi : -5.7444 XC(G=0): -2.5803 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.760 -0.044 -0.021 0.003 0.055 0.027 -0.004
-16.760 20.566 0.055 0.027 -0.004 -0.070 -0.034 0.005
-0.044 0.055 -10.249 0.012 -0.038 12.660 -0.016 0.051
-0.021 0.027 0.012 -10.252 0.063 -0.016 12.664 -0.084
0.003 -0.004 -0.038 0.063 -10.343 0.051 -0.084 12.786
0.055 -0.070 12.660 -0.016 0.051 -15.558 0.021 -0.068
0.027 -0.034 -0.016 12.664 -0.084 0.021 -15.563 0.113
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total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.154 0.073 -0.013 0.062 0.030 -0.005
0.575 0.141 0.141 0.069 -0.011 0.028 0.014 -0.002
0.154 0.141 2.271 -0.028 0.076 0.282 -0.017 0.052
0.073 0.069 -0.028 2.295 -0.121 -0.017 0.289 -0.085
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-0.005 -0.002 0.052 -0.085 0.411 0.015 -0.024 0.077
------------------------ 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 72.04835 1257.06565 -222.66122 -73.49834 -51.26793 -724.75886
Hartree 785.49764 1707.73578 580.73682 -56.43511 -37.44544 -470.91687
E(xc) -204.79405 -204.18127 -204.86121 -0.07990 -0.06863 -0.62370
Local -1438.43208 -3525.83596 -942.38013 129.36946 86.26916 1171.71672
n-local 15.29167 14.70730 15.25317 0.12811 0.18219 0.48286
augment 7.62505 6.97139 7.82135 0.01110 0.02986 0.77755
Kinetic 753.04969 734.64356 755.73227 0.00620 2.06930 23.11612
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1806751 -1.3605015 -2.8259086 -0.4984826 -0.2314849 -0.2061887
in kB -3.4938282 -2.1797647 -4.5276067 -0.7986575 -0.3708799 -0.3303509
external PRESSURE = -3.4003999 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
-----------------------------------------------------------------------------------------------
-.364E+02 0.194E+03 0.651E+02 0.378E+02 -.212E+03 -.739E+02 -.138E+01 0.177E+02 0.871E+01 0.650E-04 -.454E-03 -.147E-03
-.118E+03 -.430E+02 0.170E+03 0.119E+03 0.440E+02 -.190E+03 -.125E+01 -.104E+01 0.191E+02 -.811E-06 0.166E-03 -.249E-03
0.681E+02 0.627E+02 -.194E+03 -.626E+02 -.683E+02 0.213E+03 -.553E+01 0.566E+01 -.189E+02 -.441E-05 0.652E-04 0.341E-03
0.975E+02 -.153E+03 0.128E+02 -.111E+03 0.163E+03 -.212E+02 0.132E+02 -.994E+01 0.838E+01 -.679E-04 0.218E-03 -.435E-04
0.118E+03 0.141E+03 -.162E+02 -.120E+03 -.143E+03 0.159E+02 0.278E+01 0.208E+01 0.279E+00 0.578E-03 0.162E-03 -.146E-03
-.172E+03 0.764E+02 0.400E+02 0.175E+03 -.770E+02 -.397E+02 -.318E+01 0.608E+00 -.290E+00 -.593E-03 -.290E-03 0.122E-03
0.109E+03 -.855E+02 -.138E+03 -.111E+03 0.870E+02 0.140E+03 0.162E+01 -.157E+01 -.193E+01 0.253E-03 -.113E-03 -.235E-03
-.811E+02 -.154E+03 0.565E+02 0.830E+02 0.157E+03 -.573E+02 -.183E+01 -.264E+01 0.743E+00 -.328E-03 -.134E-03 0.160E-03
0.109E+02 0.416E+02 -.294E+02 -.110E+02 -.443E+02 0.313E+02 0.753E-01 0.262E+01 -.190E+01 -.752E-06 -.398E-04 0.152E-04
0.464E+02 0.149E+02 0.269E+02 -.489E+02 -.148E+02 -.290E+02 0.249E+01 -.845E-01 0.200E+01 0.105E-05 -.468E-05 0.191E-05
-.315E+02 0.243E+02 0.393E+02 0.329E+02 -.257E+02 -.419E+02 -.133E+01 0.136E+01 0.262E+01 0.295E-05 -.311E-04 -.374E-04
-.458E+02 0.681E+01 -.295E+02 0.479E+02 -.666E+01 0.320E+02 -.200E+01 -.197E+00 -.244E+01 0.129E-04 -.278E-05 0.325E-04
0.516E+02 -.142E+02 -.105E+02 -.547E+02 0.147E+02 0.103E+02 0.314E+01 -.480E+00 0.210E+00 -.141E-04 -.123E-04 0.389E-04
-.607E+01 -.237E+02 -.489E+02 0.727E+01 0.249E+02 0.515E+02 -.122E+01 -.122E+01 -.266E+01 0.136E-04 0.161E-04 0.344E-04
0.669E+01 -.199E+02 0.300E+02 -.570E+01 0.215E+02 -.346E+02 -.107E+01 -.147E+01 0.471E+01 0.378E-04 0.161E-04 0.435E-04
0.376E+00 -.320E+02 0.434E+02 -.103E+01 0.337E+02 -.461E+02 0.670E+00 -.172E+01 0.266E+01 0.747E-05 0.332E-04 -.172E-04
-.401E+02 -.322E+02 -.197E+02 0.423E+02 0.336E+02 0.215E+02 -.217E+01 -.139E+01 -.180E+01 -.225E-04 0.133E-04 0.109E-04
0.179E+02 -.146E+02 -.128E+02 -.191E+02 0.133E+02 0.174E+02 0.113E+01 0.152E+01 -.469E+01 0.473E-04 0.138E-04 0.196E-04
-----------------------------------------------------------------------------------------------
-.414E+01 -.981E+01 -.148E+02 0.284E-13 -.107E-13 0.497E-13 0.415E+01 0.983E+01 0.148E+02 -.130E-04 -.377E-03 -.560E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71776 2.17905 4.88892 0.010902 -0.082984 -0.016819
5.56619 4.58740 4.01572 0.080997 0.037430 -0.053834
3.30511 3.53888 6.75119 -0.008715 0.031519 0.102722
3.67124 5.85975 5.43574 0.015355 0.019947 -0.043236
3.34054 2.21069 5.78081 0.000075 -0.000139 0.012594
6.02045 3.06984 4.43945 0.026799 0.011882 0.010631
2.98544 5.15309 6.74622 -0.050803 -0.036902 0.072851
5.03678 6.04840 4.53922 0.034851 -0.022752 -0.041841
3.30692 1.01344 6.65011 0.022973 -0.069343 0.051372
2.18345 2.25341 4.85437 -0.098829 -0.018975 -0.085889
6.63058 2.44197 3.24388 0.008399 -0.067461 0.003101
6.96210 3.16147 5.58767 0.074060 -0.041232 0.026037
1.51751 5.37715 6.65053 0.013546 0.001322 0.009232
3.55943 5.72909 7.99518 -0.018418 -0.039771 -0.039770
3.33152 8.39038 4.15670 -0.080254 0.155928 0.070670
4.72825 6.83940 3.32498 0.016973 -0.039037 0.012183
6.06898 6.70271 5.39308 0.033546 -0.010098 -0.026170
3.16862 8.16904 4.85679 -0.081459 0.170665 -0.063833
-----------------------------------------------------------------------------------
total drift: 0.010817 0.014032 0.005240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2518041625 eV
energy without entropy= -91.2668883958 energy(sigma->0) = -91.25683224
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.217
2 1.236 2.977 0.005 4.219
3 1.237 2.971 0.005 4.213
4 1.236 2.978 0.005 4.219
5 0.674 0.961 0.307 1.942
6 0.673 0.962 0.309 1.944
7 0.673 0.958 0.307 1.938
8 0.674 0.959 0.307 1.940
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.489
User time (sec): 157.605
System time (sec): 0.884
Elapsed time (sec): 158.703
Maximum memory used (kb): 886824.
Average memory used (kb): N/A
Minor page faults: 171973
Major page faults: 0
Voluntary context switches: 4254