./iterations/neb0_image04_iter158_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:51:27
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 0.464 0.247 0.486- 6 1.64 5 1.65
2 0.535 0.496 0.412- 6 1.63 8 1.65
3 0.303 0.354 0.677- 5 1.63 7 1.64
4 0.301 0.592 0.571- 18 0.96 7 1.64
5 0.325 0.231 0.573- 10 1.49 9 1.49 3 1.63 1 1.65
6 0.589 0.345 0.443- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.258 0.509 0.707- 14 1.48 13 1.49 3 1.64 4 1.64
8 0.554 0.660 0.399- 16 1.50 17 1.51 15 1.52 2 1.65
9 0.337 0.105 0.652- 5 1.49
10 0.216 0.220 0.473- 5 1.49
11 0.648 0.290 0.319- 6 1.48
12 0.692 0.346 0.551- 6 1.49
13 0.112 0.520 0.733- 7 1.49
14 0.343 0.554 0.820- 7 1.48
15 0.423 0.734 0.416- 8 1.52
16 0.607 0.691 0.262- 8 1.50
17 0.649 0.711 0.505- 8 1.51
18 0.254 0.666 0.532- 4 0.96
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)
0.464320190 0.247314470 0.486435790
0.535451960 0.496330280 0.412232280
0.302539050 0.354339310 0.677395860
0.301147770 0.591714850 0.571341870
0.325277220 0.230773520 0.572947030
0.588914940 0.345292980 0.443065060
0.258313700 0.509163910 0.706811210
0.554353030 0.660027520 0.399224280
0.337220450 0.105161950 0.652097800
0.215864000 0.219980440 0.472932170
0.647951960 0.289702140 0.319126040
0.691757710 0.345835090 0.550679330
0.111584060 0.520267960 0.732741680
0.342752020 0.554171430 0.819699280
0.423066840 0.733977780 0.415827500
0.606670780 0.691340750 0.261795660
0.648836620 0.711423620 0.504810420
0.254063740 0.665699850 0.531894790
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)
0.46432019 0.24731447 0.48643579
0.53545196 0.49633028 0.41223228
0.30253905 0.35433931 0.67739586
0.30114777 0.59171485 0.57134187
0.32527722 0.23077352 0.57294703
0.58891494 0.34529298 0.44306506
0.25831370 0.50916391 0.70681121
0.55435303 0.66002752 0.39922428
0.33722045 0.10516195 0.65209780
0.21586400 0.21998044 0.47293217
0.64795196 0.28970214 0.31912604
0.69175771 0.34583509 0.55067933
0.11158406 0.52026796 0.73274168
0.34275202 0.55417143 0.81969928
0.42306684 0.73397778 0.41582750
0.60667078 0.69134075 0.26179566
0.64883662 0.71142362 0.50481042
0.25406374 0.66569985 0.53189479
position of ions in cartesian coordinates (Angst):
4.64320190 2.47314470 4.86435790
5.35451960 4.96330280 4.12232280
3.02539050 3.54339310 6.77395860
3.01147770 5.91714850 5.71341870
3.25277220 2.30773520 5.72947030
5.88914940 3.45292980 4.43065060
2.58313700 5.09163910 7.06811210
5.54353030 6.60027520 3.99224280
3.37220450 1.05161950 6.52097800
2.15864000 2.19980440 4.72932170
6.47951960 2.89702140 3.19126040
6.91757710 3.45835090 5.50679330
1.11584060 5.20267960 7.32741680
3.42752020 5.54171430 8.19699280
4.23066840 7.33977780 4.15827500
6.06670780 6.91340750 2.61795660
6.48836620 7.11423620 5.04810420
2.54063740 6.65699850 5.31894790
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
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 : 640
total energy-change (2. order) : 0.3640072E+03 (-0.1435482E+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 = 967.88190776
-Hartree energ DENC = -2761.21816266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95883775
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00373365
eigenvalues EBANDS = -275.33648459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.00718260 eV
energy without entropy = 364.01091625 energy(sigma->0) = 364.00842715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3630734E+03 (-0.3502247E+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 = 967.88190776
-Hartree energ DENC = -2761.21816266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95883775
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00848129
eigenvalues EBANDS = -638.42206288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.93381926 eV
energy without entropy = 0.92533797 energy(sigma->0) = 0.93099216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9676478E+02 (-0.9644386E+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 = 967.88190776
-Hartree energ DENC = -2761.21816266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95883775
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02373861
eigenvalues EBANDS = -735.20209633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.83095688 eV
energy without entropy = -95.85469549 energy(sigma->0) = -95.83886975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4318202E+01 (-0.4308384E+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 = 967.88190776
-Hartree energ DENC = -2761.21816266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95883775
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03275271
eigenvalues EBANDS = -739.52931239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14915883 eV
energy without entropy = -100.18191154 energy(sigma->0) = -100.16007640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8166395E-01 (-0.8163270E-01)
number of electron 49.9999968 magnetization
augmentation part 2.6869398 magnetization
Broyden mixing:
rms(total) = 0.22305E+01 rms(broyden)= 0.22294E+01
rms(prec ) = 0.27434E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2761.21816266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95883775
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03213425
eigenvalues EBANDS = -739.61035787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23082278 eV
energy without entropy = -100.26295703 energy(sigma->0) = -100.24153419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8679350E+01 (-0.3083714E+01)
number of electron 49.9999973 magnetization
augmentation part 2.1254200 magnetization
Broyden mixing:
rms(total) = 0.11651E+01 rms(broyden)= 0.11647E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1725
1.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2865.33411600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68024540
PAW double counting = 3111.77918678 -3050.21285445
entropy T*S EENTRO = 0.02825092
eigenvalues EBANDS = -632.00924482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55147323 eV
energy without entropy = -91.57972415 energy(sigma->0) = -91.56089020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8498667E+00 (-0.1791983E+00)
number of electron 49.9999973 magnetization
augmentation part 2.0381851 magnetization
Broyden mixing:
rms(total) = 0.48221E+00 rms(broyden)= 0.48214E+00
rms(prec ) = 0.59157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
1.1334 1.4043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2892.57285581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78889686
PAW double counting = 4739.96183382 -4678.52091476
entropy T*S EENTRO = 0.02661966
eigenvalues EBANDS = -605.90224528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70160656 eV
energy without entropy = -90.72822622 energy(sigma->0) = -90.71047978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4013683E+00 (-0.5457494E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0593707 magnetization
Broyden mixing:
rms(total) = 0.16547E+00 rms(broyden)= 0.16545E+00
rms(prec ) = 0.23153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
2.1820 1.1041 1.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2908.60243844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05321207
PAW double counting = 5468.27837120 -5406.84763169
entropy T*S EENTRO = 0.02745125
eigenvalues EBANDS = -590.72626159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30023824 eV
energy without entropy = -90.32768950 energy(sigma->0) = -90.30938866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9709828E-01 (-0.1353627E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0628737 magnetization
Broyden mixing:
rms(total) = 0.43438E-01 rms(broyden)= 0.43417E-01
rms(prec ) = 0.91772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
2.3628 1.1121 1.1121 1.3662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2925.09207967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06735499
PAW double counting = 5764.41166441 -5703.03426691
entropy T*S EENTRO = 0.02690612
eigenvalues EBANDS = -575.09977786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20313997 eV
energy without entropy = -90.23004609 energy(sigma->0) = -90.21210867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8991094E-02 (-0.4398890E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0524163 magnetization
Broyden mixing:
rms(total) = 0.32930E-01 rms(broyden)= 0.32916E-01
rms(prec ) = 0.59968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
2.2559 2.2559 0.9030 1.1183 1.1183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2933.78572194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42377160
PAW double counting = 5799.61224028 -5738.24743655
entropy T*S EENTRO = 0.02716920
eigenvalues EBANDS = -566.74123042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19414887 eV
energy without entropy = -90.22131807 energy(sigma->0) = -90.20320527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3956688E-02 (-0.6445729E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0554100 magnetization
Broyden mixing:
rms(total) = 0.11844E-01 rms(broyden)= 0.11840E-01
rms(prec ) = 0.33799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
2.4731 2.4731 1.1749 1.1749 0.9248 0.9824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2935.79549515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39824300
PAW double counting = 5742.87580102 -5681.47450546
entropy T*S EENTRO = 0.02672174
eigenvalues EBANDS = -564.74592966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19810556 eV
energy without entropy = -90.22482730 energy(sigma->0) = -90.20701281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3481429E-02 (-0.5638909E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0586671 magnetization
Broyden mixing:
rms(total) = 0.14840E-01 rms(broyden)= 0.14835E-01
rms(prec ) = 0.26210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4941
2.7675 2.5362 1.1208 1.1208 0.9212 0.9962 0.9962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2938.29227876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45259421
PAW double counting = 5732.88766692 -5671.47084633
entropy T*S EENTRO = 0.02685032
eigenvalues EBANDS = -562.32263230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20158699 eV
energy without entropy = -90.22843731 energy(sigma->0) = -90.21053710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2730258E-02 (-0.2624017E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0550626 magnetization
Broyden mixing:
rms(total) = 0.70961E-02 rms(broyden)= 0.70890E-02
rms(prec ) = 0.15724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6437
3.5229 2.3074 2.3074 1.0997 1.0997 0.9412 0.9354 0.9354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2939.87225723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49167512
PAW double counting = 5735.42249934 -5674.00830114
entropy T*S EENTRO = 0.02705518
eigenvalues EBANDS = -560.78204748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20431725 eV
energy without entropy = -90.23137243 energy(sigma->0) = -90.21333564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4116639E-02 (-0.1263633E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0548179 magnetization
Broyden mixing:
rms(total) = 0.60794E-02 rms(broyden)= 0.60783E-02
rms(prec ) = 0.97613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7168
4.5116 2.4840 2.3661 1.1745 1.1745 1.0322 0.9082 0.9000 0.9000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2941.29836302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51531516
PAW double counting = 5738.76559278 -5677.34578057
entropy T*S EENTRO = 0.02698341
eigenvalues EBANDS = -559.38924059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20843389 eV
energy without entropy = -90.23541730 energy(sigma->0) = -90.21742836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2233272E-02 (-0.2714747E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0550481 magnetization
Broyden mixing:
rms(total) = 0.33007E-02 rms(broyden)= 0.33002E-02
rms(prec ) = 0.57114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8093
5.4634 2.5906 2.3817 1.5946 0.9816 0.9816 1.1134 1.1134 0.9365 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2941.56533689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51040510
PAW double counting = 5734.71726032 -5673.29886695
entropy T*S EENTRO = 0.02700360
eigenvalues EBANDS = -559.11819130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21066716 eV
energy without entropy = -90.23767076 energy(sigma->0) = -90.21966836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.1909193E-02 (-0.4629443E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0558734 magnetization
Broyden mixing:
rms(total) = 0.28581E-02 rms(broyden)= 0.28551E-02
rms(prec ) = 0.41742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8105
5.8928 2.8269 2.2701 1.7769 1.0069 1.0069 1.1634 1.1634 0.9475 0.9304
0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2941.58292351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49969527
PAW double counting = 5732.50669576 -5671.08791082
entropy T*S EENTRO = 0.02693915
eigenvalues EBANDS = -559.09213115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21257635 eV
energy without entropy = -90.23951550 energy(sigma->0) = -90.22155607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.7419888E-03 (-0.1162446E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0561676 magnetization
Broyden mixing:
rms(total) = 0.17130E-02 rms(broyden)= 0.17122E-02
rms(prec ) = 0.25003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8261
6.3710 3.0132 2.2531 2.2531 1.0297 1.0297 1.1788 1.1788 0.8785 0.8785
0.9987 0.8497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2941.51626456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49391456
PAW double counting = 5733.12260637 -5671.70286289
entropy T*S EENTRO = 0.02693191
eigenvalues EBANDS = -559.15470269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21331834 eV
energy without entropy = -90.24025026 energy(sigma->0) = -90.22229565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3519269E-03 (-0.4979093E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0560444 magnetization
Broyden mixing:
rms(total) = 0.11357E-02 rms(broyden)= 0.11352E-02
rms(prec ) = 0.16084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8828
6.8043 3.5792 2.4487 2.2921 1.5329 1.1044 1.1044 0.9330 0.9330 0.9232
0.9232 0.9492 0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2941.54131925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49421717
PAW double counting = 5734.56044611 -5673.14112419
entropy T*S EENTRO = 0.02695976
eigenvalues EBANDS = -559.12990882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21367027 eV
energy without entropy = -90.24063003 energy(sigma->0) = -90.22265685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.2224642E-03 (-0.2781977E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0558033 magnetization
Broyden mixing:
rms(total) = 0.36487E-03 rms(broyden)= 0.36425E-03
rms(prec ) = 0.60180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9397
7.3692 4.0598 2.6100 2.3270 1.6877 1.1643 1.1643 1.1040 0.9326 0.9326
0.9879 0.9879 0.9145 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2941.57784066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49625821
PAW double counting = 5736.28471987 -5674.86588127
entropy T*S EENTRO = 0.02696513
eigenvalues EBANDS = -559.09517295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21389273 eV
energy without entropy = -90.24085786 energy(sigma->0) = -90.22288111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1141558E-03 (-0.1426392E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0556527 magnetization
Broyden mixing:
rms(total) = 0.35673E-03 rms(broyden)= 0.35647E-03
rms(prec ) = 0.48033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9940
7.5459 4.5971 2.6725 2.5648 1.9601 1.6096 0.9947 0.9947 1.1081 1.1081
0.9792 0.9792 0.9216 0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2941.58350993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49695531
PAW double counting = 5736.38860856 -5674.97005036
entropy T*S EENTRO = 0.02696573
eigenvalues EBANDS = -559.09003516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21400689 eV
energy without entropy = -90.24097262 energy(sigma->0) = -90.22299546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4530252E-04 (-0.6945419E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0556495 magnetization
Broyden mixing:
rms(total) = 0.20232E-03 rms(broyden)= 0.20227E-03
rms(prec ) = 0.26231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9750
7.7275 4.8019 2.7374 2.6263 2.1641 1.6017 1.0139 1.0139 1.1063 1.1063
0.9329 0.9329 1.0143 1.0143 0.9031 0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2941.57059065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49636145
PAW double counting = 5735.72793336 -5674.30919062
entropy T*S EENTRO = 0.02696473
eigenvalues EBANDS = -559.10258942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21405219 eV
energy without entropy = -90.24101692 energy(sigma->0) = -90.22304043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7536977E-05 (-0.2149413E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0556495 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 967.88190776
-Hartree energ DENC = -2941.56573158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49616106
PAW double counting = 5735.53222255 -5674.11339935
entropy T*S EENTRO = 0.02696563
eigenvalues EBANDS = -559.10733699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21405973 eV
energy without entropy = -90.24102536 energy(sigma->0) = -90.22304827
--------------------------------------------------------------------------------------------------------
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 -79.6271 2 -79.6199 3 -79.5985 4 -79.4830 5 -93.0592
6 -93.0620 7 -92.8857 8 -92.7291 9 -39.5923 10 -39.6193
11 -39.6070 12 -39.6778 13 -39.5326 14 -39.3891 15 -39.4970
16 -39.5256 17 -39.5799 18 -44.0063
E-fermi : -5.7023 XC(G=0): -2.6492 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1865 2.00000
2 -23.8942 2.00000
3 -23.5943 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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-16.749 20.552 0.050 0.026 -0.007 -0.063 -0.033 0.009
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-0.021 0.026 0.018 -10.239 0.059 -0.025 12.647 -0.079
0.006 -0.007 -0.049 0.059 -10.325 0.065 -0.079 12.762
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-0.007 0.009 0.065 -0.079 12.762 -0.088 0.106 -15.693
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.136 0.070 -0.022 0.055 0.028 -0.009
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0.136 0.128 2.281 -0.039 0.097 0.289 -0.026 0.067
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-0.009 -0.004 0.067 -0.082 0.402 0.019 -0.023 0.074
------------------------ 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 97.84375 1096.96020 -226.92416 -32.44823 -143.80892 -641.06186
Hartree 854.58762 1497.18907 589.78853 -16.08245 -82.01839 -469.74337
E(xc) -204.34036 -203.44465 -204.48437 -0.07740 -0.24780 -0.36747
Local -1540.48029 -3139.55950 -954.17139 40.36470 214.57788 1101.59490
n-local 15.28768 15.56692 16.54623 -0.61312 0.16177 0.74467
augment 7.95185 6.30212 7.90911 0.62597 0.59833 0.17457
Kinetic 758.39610 716.50329 761.29858 8.34310 10.41525 8.17978
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2205810 -2.9495000 -2.5044268 0.1125623 -0.3218829 -0.4787770
in kB -5.1599419 -4.7256221 -4.0125359 0.1803448 -0.5157135 -0.7670857
external PRESSURE = -4.6326999 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
-----------------------------------------------------------------------------------------------
-.476E+02 0.178E+03 0.675E+02 0.500E+02 -.194E+03 -.760E+02 -.228E+01 0.162E+02 0.858E+01 0.336E-03 -.103E-02 -.181E-03
-.516E+02 -.525E+02 0.104E+03 0.368E+02 0.509E+02 -.108E+03 0.149E+02 0.192E+01 0.380E+01 0.212E-03 0.282E-03 -.174E-03
0.629E+02 0.814E+02 -.166E+03 -.580E+02 -.871E+02 0.181E+03 -.501E+01 0.538E+01 -.150E+02 -.143E-03 -.179E-03 0.298E-03
0.509E+02 -.133E+03 0.321E+02 -.215E+02 0.118E+03 -.425E+02 -.293E+02 0.155E+02 0.104E+02 0.350E-03 0.209E-03 0.102E-03
0.983E+02 0.150E+03 -.109E+01 -.101E+03 -.153E+03 0.517E+00 0.239E+01 0.266E+01 0.490E+00 -.258E-03 -.928E-04 0.341E-03
-.163E+03 0.641E+02 0.379E+02 0.167E+03 -.650E+02 -.387E+02 -.407E+01 0.822E+00 0.703E+00 0.364E-03 0.134E-03 -.223E-03
0.957E+02 -.696E+02 -.155E+03 -.964E+02 0.719E+02 0.157E+03 0.696E+00 -.210E+01 -.187E+01 0.859E-04 -.177E-03 -.352E-04
-.549E+02 -.145E+03 0.493E+02 0.559E+02 0.149E+03 -.500E+02 -.122E+01 -.381E+01 0.771E+00 -.339E-04 0.284E-04 -.191E-05
0.500E+01 0.443E+02 -.252E+02 -.475E+01 -.469E+02 0.269E+02 -.267E+00 0.267E+01 -.168E+01 -.161E-04 -.936E-04 0.191E-05
0.421E+02 0.193E+02 0.297E+02 -.445E+02 -.195E+02 -.318E+02 0.230E+01 0.246E+00 0.216E+01 -.481E-04 -.577E-04 -.203E-04
-.303E+02 0.221E+02 0.405E+02 0.316E+02 -.234E+02 -.433E+02 -.128E+01 0.120E+01 0.268E+01 0.543E-04 -.943E-04 -.272E-05
-.447E+02 0.733E+01 -.270E+02 0.469E+02 -.726E+01 0.294E+02 -.219E+01 0.146E-01 -.226E+01 0.795E-04 -.507E-04 -.198E-04
0.471E+02 -.907E+01 -.207E+02 -.501E+02 0.926E+01 0.213E+02 0.307E+01 -.229E+00 -.536E+00 -.586E-04 -.114E-04 0.245E-04
-.145E+02 -.201E+02 -.469E+02 0.163E+02 0.211E+02 0.495E+02 -.188E+01 -.977E+00 -.243E+01 0.169E-04 0.329E-04 0.252E-04
0.176E+02 -.365E+02 0.131E+02 -.197E+02 0.378E+02 -.130E+02 0.252E+01 -.144E+01 -.357E+00 0.399E-04 0.937E-04 0.171E-04
-.181E+02 -.198E+02 0.383E+02 0.191E+02 0.204E+02 -.409E+02 -.103E+01 -.642E+00 0.278E+01 -.683E-05 0.760E-04 0.186E-04
-.315E+02 -.261E+02 -.201E+02 0.333E+02 0.270E+02 0.221E+02 -.186E+01 -.105E+01 -.212E+01 -.581E-04 0.638E-04 -.337E-04
0.573E+02 -.842E+02 0.401E+02 -.616E+02 0.909E+02 -.438E+02 0.400E+01 -.660E+01 0.370E+01 0.423E-04 0.491E-04 0.345E-04
-----------------------------------------------------------------------------------------------
0.206E+02 -.297E+02 -.979E+01 -.497E-13 -.284E-13 0.000E+00 -.205E+02 0.297E+02 0.978E+01 0.957E-03 -.816E-03 0.172E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64320 2.47314 4.86436 0.136002 0.167636 0.067425
5.35452 4.96330 4.12232 0.102296 0.289644 -0.025817
3.02539 3.54339 6.77396 -0.102063 -0.358105 0.063587
3.01148 5.91715 5.71342 0.079685 -0.051311 -0.000634
3.25277 2.30774 5.72947 0.178461 -0.140647 -0.085916
5.88915 3.45293 4.43065 -0.107078 -0.120579 -0.068170
2.58314 5.09164 7.06811 0.013029 0.133791 -0.098673
5.54353 6.60028 3.99224 -0.243015 0.254507 0.029986
3.37220 1.05162 6.52098 -0.019068 0.046852 0.021065
2.15864 2.19980 4.72932 -0.144576 0.072442 0.032546
6.47952 2.89702 3.19126 0.008332 -0.085723 -0.129638
6.91758 3.45835 5.50679 -0.023105 0.080738 0.124088
1.11584 5.20268 7.32742 0.070261 -0.039346 0.047873
3.42752 5.54171 8.19699 -0.083114 0.034558 0.179242
4.23067 7.33978 4.15827 0.450311 -0.236206 -0.201883
6.06671 6.91341 2.61796 0.031432 -0.063158 0.182416
6.48837 7.11424 5.04810 -0.092643 -0.136750 -0.183924
2.54064 6.65700 5.31895 -0.255147 0.151655 0.046428
-----------------------------------------------------------------------------------
total drift: 0.017426 0.002314 -0.004018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2140597271 eV
energy without entropy= -90.2410253583 energy(sigma->0) = -90.22304827
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.213
2 1.232 2.977 0.005 4.214
3 1.234 2.985 0.005 4.223
4 1.240 2.970 0.010 4.220
5 0.670 0.957 0.310 1.937
6 0.669 0.961 0.313 1.943
7 0.674 0.966 0.308 1.948
8 0.682 0.958 0.198 1.837
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.155
15 0.149 0.001 0.000 0.150
16 0.149 0.001 0.000 0.150
17 0.149 0.001 0.000 0.149
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.16 15.76 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 160.090
User time (sec): 158.895
System time (sec): 1.196
Elapsed time (sec): 160.280
Maximum memory used (kb): 890420.
Average memory used (kb): N/A
Minor page faults: 128532
Major page faults: 0
Voluntary context switches: 4213