./iterations/neb0_image04_iter296_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 10:18:59
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 0.470 0.261 0.491- 5 1.64 6 1.64
2 0.565 0.505 0.443- 6 1.64 8 1.64
3 0.281 0.354 0.665- 5 1.63 7 1.64
4 0.197 0.575 0.547- 18 0.97 7 1.66
5 0.327 0.233 0.566- 9 1.49 10 1.51 3 1.63 1 1.64
6 0.604 0.346 0.451- 12 1.49 11 1.49 2 1.64 1 1.64
7 0.232 0.508 0.695- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.590 0.664 0.407- 15 1.49 17 1.49 16 1.50 2 1.64
9 0.343 0.112 0.653- 5 1.49
10 0.226 0.209 0.458- 5 1.51
11 0.652 0.297 0.319- 6 1.49
12 0.706 0.325 0.557- 6 1.49
13 0.110 0.500 0.782- 7 1.50
14 0.342 0.580 0.765- 7 1.49
15 0.475 0.743 0.458- 8 1.49
16 0.602 0.682 0.259- 8 1.50
17 0.716 0.710 0.473- 8 1.49
18 0.172 0.669 0.541- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469676190 0.260566320 0.490800010
0.564974570 0.505087470 0.443333370
0.281263000 0.354296870 0.665225420
0.196520830 0.574725560 0.547219990
0.327152680 0.232834090 0.566278910
0.603774020 0.346132440 0.451292840
0.231907110 0.508048710 0.694899860
0.590044000 0.663575300 0.407403320
0.343344890 0.112091490 0.652620170
0.225743050 0.208624010 0.457559710
0.651794360 0.297363600 0.319243300
0.706048140 0.324955230 0.556949710
0.110278690 0.500297370 0.781637500
0.341994560 0.579911850 0.765193620
0.475281520 0.743498600 0.457954480
0.602119400 0.682415620 0.259406810
0.715841430 0.709574410 0.472972650
0.172327460 0.668518770 0.541066700
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)
0.46967619 0.26056632 0.49080001
0.56497457 0.50508747 0.44333337
0.28126300 0.35429687 0.66522542
0.19652083 0.57472556 0.54721999
0.32715268 0.23283409 0.56627891
0.60377402 0.34613244 0.45129284
0.23190711 0.50804871 0.69489986
0.59004400 0.66357530 0.40740332
0.34334489 0.11209149 0.65262017
0.22574305 0.20862401 0.45755971
0.65179436 0.29736360 0.31924330
0.70604814 0.32495523 0.55694971
0.11027869 0.50029737 0.78163750
0.34199456 0.57991185 0.76519362
0.47528152 0.74349860 0.45795448
0.60211940 0.68241562 0.25940681
0.71584143 0.70957441 0.47297265
0.17232746 0.66851877 0.54106670
position of ions in cartesian coordinates (Angst):
4.69676190 2.60566320 4.90800010
5.64974570 5.05087470 4.43333370
2.81263000 3.54296870 6.65225420
1.96520830 5.74725560 5.47219990
3.27152680 2.32834090 5.66278910
6.03774020 3.46132440 4.51292840
2.31907110 5.08048710 6.94899860
5.90044000 6.63575300 4.07403320
3.43344890 1.12091490 6.52620170
2.25743050 2.08624010 4.57559710
6.51794360 2.97363600 3.19243300
7.06048140 3.24955230 5.56949710
1.10278690 5.00297370 7.81637500
3.41994560 5.79911850 7.65193620
4.75281520 7.43498600 4.57954480
6.02119400 6.82415620 2.59406810
7.15841430 7.09574410 4.72972650
1.72327460 6.68518770 5.41066700
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1337
Maximum index for augmentation-charges 4072 (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) : 0.3652104E+03 (-0.1430408E+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 = 846.25525972
-Hartree energ DENC = -2640.82785143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73298547
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00077074
eigenvalues EBANDS = -272.67561850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.21036399 eV
energy without entropy = 365.20959325 energy(sigma->0) = 365.21010708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3645940E+03 (-0.3527398E+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 = 846.25525972
-Hartree energ DENC = -2640.82785143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73298547
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00483283
eigenvalues EBANDS = -637.27365146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.61639311 eV
energy without entropy = 0.61156028 energy(sigma->0) = 0.61478217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9658281E+02 (-0.9627632E+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 = 846.25525972
-Hartree energ DENC = -2640.82785143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73298547
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02411847
eigenvalues EBANDS = -733.87574948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.96641925 eV
energy without entropy = -95.99053773 energy(sigma->0) = -95.97445875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4346267E+01 (-0.4338522E+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 = 846.25525972
-Hartree energ DENC = -2640.82785143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73298547
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02908526
eigenvalues EBANDS = -738.22698359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31268659 eV
energy without entropy = -100.34177185 energy(sigma->0) = -100.32238168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8517077E-01 (-0.8514568E-01)
number of electron 49.9999989 magnetization
augmentation part 2.6866941 magnetization
Broyden mixing:
rms(total) = 0.22300E+01 rms(broyden)= 0.22289E+01
rms(prec ) = 0.27440E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2640.82785143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.73298547
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02877985
eigenvalues EBANDS = -738.31184896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39785736 eV
energy without entropy = -100.42663721 energy(sigma->0) = -100.40745065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8720532E+01 (-0.3145389E+01)
number of electron 49.9999994 magnetization
augmentation part 2.1220721 magnetization
Broyden mixing:
rms(total) = 0.11719E+01 rms(broyden)= 0.11715E+01
rms(prec ) = 0.13087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2745.04045320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52067141
PAW double counting = 3109.17834935 -3047.61119062
entropy T*S EENTRO = 0.02638606
eigenvalues EBANDS = -630.64149976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67732585 eV
energy without entropy = -91.70371190 energy(sigma->0) = -91.68612120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8402001E+00 (-0.1805780E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0367092 magnetization
Broyden mixing:
rms(total) = 0.48510E+00 rms(broyden)= 0.48500E+00
rms(prec ) = 0.59571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
1.1192 1.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2771.32470741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61134139
PAW double counting = 4730.21466801 -4668.76690081
entropy T*S EENTRO = 0.02579607
eigenvalues EBANDS = -605.48773394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83712578 eV
energy without entropy = -90.86292185 energy(sigma->0) = -90.84572447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4078850E+00 (-0.5327685E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0558698 magnetization
Broyden mixing:
rms(total) = 0.17934E+00 rms(broyden)= 0.17932E+00
rms(prec ) = 0.24402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
2.1505 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2786.86809453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87514797
PAW double counting = 5436.29072353 -5374.85106164
entropy T*S EENTRO = 0.02511551
eigenvalues EBANDS = -590.79148251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42924076 eV
energy without entropy = -90.45435627 energy(sigma->0) = -90.43761260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9215522E-01 (-0.1764522E-01)
number of electron 49.9999994 magnetization
augmentation part 2.0644570 magnetization
Broyden mixing:
rms(total) = 0.53848E-01 rms(broyden)= 0.53810E-01
rms(prec ) = 0.10156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
2.2453 1.1536 1.1536 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2802.01191967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85931747
PAW double counting = 5762.48489348 -5701.09672142
entropy T*S EENTRO = 0.02602197
eigenvalues EBANDS = -576.48908828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33708554 eV
energy without entropy = -90.36310752 energy(sigma->0) = -90.34575953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1092968E-01 (-0.3576531E-02)
number of electron 49.9999994 magnetization
augmentation part 2.0550855 magnetization
Broyden mixing:
rms(total) = 0.33539E-01 rms(broyden)= 0.33529E-01
rms(prec ) = 0.67107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4008
2.0870 1.9625 1.0641 1.0641 0.8261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2808.41270296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14858728
PAW double counting = 5790.89441551 -5729.52485805
entropy T*S EENTRO = 0.02547234
eigenvalues EBANDS = -570.34748090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32615586 eV
energy without entropy = -90.35162820 energy(sigma->0) = -90.33464664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1993539E-02 (-0.8296655E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0523866 magnetization
Broyden mixing:
rms(total) = 0.18410E-01 rms(broyden)= 0.18402E-01
rms(prec ) = 0.43075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4543
2.3562 2.3562 0.9106 0.9106 1.0962 1.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2812.41571320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25057907
PAW double counting = 5760.89783578 -5699.50744244
entropy T*S EENTRO = 0.02516541
eigenvalues EBANDS = -566.46898494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32814940 eV
energy without entropy = -90.35331482 energy(sigma->0) = -90.33653787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3065822E-02 (-0.3148978E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0543667 magnetization
Broyden mixing:
rms(total) = 0.11037E-01 rms(broyden)= 0.11022E-01
rms(prec ) = 0.26408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4487
2.5125 2.5125 1.1711 1.1711 1.0495 0.8621 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2815.31054563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31817960
PAW double counting = 5732.66214011 -5671.25226489
entropy T*S EENTRO = 0.02552233
eigenvalues EBANDS = -563.66465766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33121522 eV
energy without entropy = -90.35673756 energy(sigma->0) = -90.33972267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3579021E-02 (-0.1557444E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0556684 magnetization
Broyden mixing:
rms(total) = 0.11153E-01 rms(broyden)= 0.11142E-01
rms(prec ) = 0.20347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
3.0148 2.4522 1.3720 1.1372 1.1372 1.0703 0.7820 0.7820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2816.74502469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33215588
PAW double counting = 5717.87607922 -5656.45568145
entropy T*S EENTRO = 0.02510617
eigenvalues EBANDS = -562.25784029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33479425 eV
energy without entropy = -90.35990042 energy(sigma->0) = -90.34316297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.2686779E-02 (-0.1467210E-03)
number of electron 49.9999994 magnetization
augmentation part 2.0540337 magnetization
Broyden mixing:
rms(total) = 0.55046E-02 rms(broyden)= 0.54854E-02
rms(prec ) = 0.11490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5655
3.9156 2.5305 2.0038 1.1136 1.1136 0.9747 0.9747 0.7313 0.7313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2818.12329573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36002631
PAW double counting = 5722.06012010 -5660.64032158
entropy T*S EENTRO = 0.02547273
eigenvalues EBANDS = -560.90989376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33748102 eV
energy without entropy = -90.36295375 energy(sigma->0) = -90.34597193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2254179E-02 (-0.4893199E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0537947 magnetization
Broyden mixing:
rms(total) = 0.38843E-02 rms(broyden)= 0.38832E-02
rms(prec ) = 0.72166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6599
4.7579 2.4967 2.3503 1.0860 1.0860 1.1608 1.1608 1.0270 0.7366 0.7366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2818.71494961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36122012
PAW double counting = 5721.90245009 -5660.48008484
entropy T*S EENTRO = 0.02531419
eigenvalues EBANDS = -560.32409607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33973520 eV
energy without entropy = -90.36504939 energy(sigma->0) = -90.34817327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.2315626E-02 (-0.5462398E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0542633 magnetization
Broyden mixing:
rms(total) = 0.25054E-02 rms(broyden)= 0.25033E-02
rms(prec ) = 0.42925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7588
5.8463 2.7327 2.2288 1.8283 1.0395 1.0395 1.0974 1.0974 0.9669 0.7350
0.7350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2818.98638528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35924992
PAW double counting = 5723.06831157 -5661.64663869
entropy T*S EENTRO = 0.02529619
eigenvalues EBANDS = -560.05229546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34205083 eV
energy without entropy = -90.36734702 energy(sigma->0) = -90.35048289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1076446E-02 (-0.1108258E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0541798 magnetization
Broyden mixing:
rms(total) = 0.15895E-02 rms(broyden)= 0.15881E-02
rms(prec ) = 0.26052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7719
6.0848 2.9292 2.3867 1.8834 1.0562 1.0562 1.1911 1.1911 1.0748 0.9409
0.7341 0.7341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2818.97372451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35287235
PAW double counting = 5722.21076697 -5660.78910904
entropy T*S EENTRO = 0.02525943
eigenvalues EBANDS = -560.05960339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34312728 eV
energy without entropy = -90.36838671 energy(sigma->0) = -90.35154709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.5848446E-03 (-0.1171697E-04)
number of electron 49.9999994 magnetization
augmentation part 2.0542143 magnetization
Broyden mixing:
rms(total) = 0.94485E-03 rms(broyden)= 0.94336E-03
rms(prec ) = 0.14657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8387
6.7240 3.3042 2.5339 1.9292 1.6701 1.0422 1.0422 1.1488 1.1488 0.9495
0.9495 0.7300 0.7300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2818.99280140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35164150
PAW double counting = 5722.68729940 -5661.26527156
entropy T*S EENTRO = 0.02528529
eigenvalues EBANDS = -560.04027627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34371212 eV
energy without entropy = -90.36899741 energy(sigma->0) = -90.35214055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) :-0.2755260E-03 (-0.2664869E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0542150 magnetization
Broyden mixing:
rms(total) = 0.52481E-03 rms(broyden)= 0.52438E-03
rms(prec ) = 0.76343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8812
7.1739 3.8383 2.4499 2.4169 1.4531 1.0610 1.0610 1.1752 1.1752 1.0572
1.0572 0.9546 0.7319 0.7319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2818.97630571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35099967
PAW double counting = 5722.64727019 -5661.22552365
entropy T*S EENTRO = 0.02529337
eigenvalues EBANDS = -560.05613243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34398765 eV
energy without entropy = -90.36928102 energy(sigma->0) = -90.35241877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.9381352E-04 (-0.1262687E-05)
number of electron 49.9999994 magnetization
augmentation part 2.0542209 magnetization
Broyden mixing:
rms(total) = 0.29640E-03 rms(broyden)= 0.29613E-03
rms(prec ) = 0.42484E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9399
7.4796 4.3222 2.5818 2.2982 1.7407 1.7407 1.0562 1.0562 1.1742 1.1742
1.0438 1.0438 0.9233 0.7320 0.7320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2818.97273958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35071005
PAW double counting = 5722.52345862 -5661.10166259
entropy T*S EENTRO = 0.02528808
eigenvalues EBANDS = -560.05954694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34408146 eV
energy without entropy = -90.36936954 energy(sigma->0) = -90.35251082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.5333289E-04 (-0.7988632E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0541598 magnetization
Broyden mixing:
rms(total) = 0.19479E-03 rms(broyden)= 0.19464E-03
rms(prec ) = 0.27729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9300
7.6787 4.5780 2.7161 2.4003 2.0911 1.0695 1.0695 1.2312 1.2312 1.1581
1.1581 1.1858 0.9261 0.9261 0.7301 0.7301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2818.98145865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35149863
PAW double counting = 5722.94667536 -5661.52506985
entropy T*S EENTRO = 0.02529014
eigenvalues EBANDS = -560.05148133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34413479 eV
energy without entropy = -90.36942493 energy(sigma->0) = -90.35256484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8715314E-05 (-0.1704504E-06)
number of electron 49.9999994 magnetization
augmentation part 2.0541598 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.25525972
-Hartree energ DENC = -2818.97752664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35134935
PAW double counting = 5722.85655756 -5661.43490927
entropy T*S EENTRO = 0.02528898
eigenvalues EBANDS = -560.05531440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34414351 eV
energy without entropy = -90.36943249 energy(sigma->0) = -90.35257317
--------------------------------------------------------------------------------------------------------
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 -79.6321 2 -79.6492 3 -79.6252 4 -79.5502 5 -93.0610
6 -93.0981 7 -92.9586 8 -92.7302 9 -39.5324 10 -39.4943
11 -39.6407 12 -39.6238 13 -39.3947 14 -39.5048 15 -39.7131
16 -39.6408 17 -39.6546 18 -43.9452
E-fermi : -5.6780 XC(G=0): -2.6827 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1560 2.00000
2 -23.9398 2.00000
3 -23.5949 2.00000
4 -23.2904 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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-16.753 20.557 0.036 0.023 -0.005 -0.045 -0.029 0.006
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-0.018 0.023 0.018 -10.230 0.056 -0.024 12.633 -0.075
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 408.55209 923.57463 -485.87348 -78.69643 -121.01141 -458.14826
Hartree 1140.79615 1320.55815 357.61521 -45.21454 -83.79969 -331.08249
E(xc) -204.31831 -203.22496 -204.43242 -0.11597 -0.09716 -0.24097
Local -2140.87293 -2782.25774 -467.12104 116.01739 200.71921 780.01531
n-local 15.64872 15.28961 16.46050 -0.45051 0.00755 0.12091
augment 8.20540 5.85646 8.14688 0.50297 0.18194 0.28487
Kinetic 761.16109 709.40397 763.83155 8.08873 4.10106 8.87521
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2947461 -3.2668195 -3.8397406 0.1316400 0.1014889 -0.1754141
in kB -5.2787676 -5.2340242 -6.1519454 0.2109107 0.1626033 -0.2810445
external PRESSURE = -5.5549124 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
-----------------------------------------------------------------------------------------------
-.443E+02 0.154E+03 0.614E+02 0.459E+02 -.165E+03 -.687E+02 -.142E+01 0.116E+02 0.734E+01 0.382E-03 -.101E-02 -.307E-03
-.450E+02 -.715E+02 0.368E+02 0.320E+02 0.714E+02 -.311E+02 0.130E+02 0.169E-01 -.573E+01 0.296E-03 -.188E-03 0.901E-04
0.575E+02 0.741E+02 -.150E+03 -.571E+02 -.804E+02 0.165E+03 -.422E+00 0.638E+01 -.143E+02 0.340E-04 -.397E-03 0.677E-03
0.100E+03 -.916E+02 0.105E+03 -.969E+02 0.652E+02 -.131E+03 -.318E+01 0.264E+02 0.263E+02 0.225E-03 -.541E-03 0.198E-03
0.796E+02 0.152E+03 0.577E+01 -.814E+02 -.155E+03 -.606E+01 0.167E+01 0.290E+01 0.105E+00 0.518E-03 0.358E-04 0.709E-04
-.151E+03 0.698E+02 0.439E+02 0.155E+03 -.712E+02 -.443E+02 -.379E+01 0.145E+01 0.481E+00 -.291E-03 -.506E-03 0.138E-03
0.463E+02 -.784E+02 -.151E+03 -.469E+02 0.806E+02 0.154E+03 0.524E+00 -.227E+01 -.276E+01 0.162E-03 -.570E-03 0.114E-03
-.437E+02 -.140E+03 0.491E+02 0.445E+02 0.143E+03 -.498E+02 -.771E+00 -.341E+01 0.614E+00 -.537E-04 0.129E-03 0.412E-04
0.199E+01 0.442E+02 -.266E+02 -.165E+01 -.466E+02 0.284E+02 -.345E+00 0.253E+01 -.182E+01 0.620E-04 -.613E-04 0.323E-04
0.358E+02 0.230E+02 0.326E+02 -.377E+02 -.234E+02 -.346E+02 0.204E+01 0.492E+00 0.223E+01 0.567E-04 -.326E-04 -.206E-04
-.255E+02 0.206E+02 0.428E+02 0.265E+02 -.216E+02 -.456E+02 -.102E+01 0.106E+01 0.282E+01 -.526E-05 -.126E-03 0.458E-05
-.407E+02 0.136E+02 -.268E+02 0.430E+02 -.140E+02 0.291E+02 -.218E+01 0.463E+00 -.227E+01 0.315E-05 -.561E-04 0.651E-05
0.366E+02 -.452E+01 -.367E+02 -.391E+02 0.437E+01 0.384E+02 0.254E+01 0.185E+00 -.181E+01 -.383E-04 -.672E-04 0.324E-04
-.222E+02 -.282E+02 -.372E+02 0.245E+02 0.297E+02 0.386E+02 -.233E+01 -.149E+01 -.149E+01 0.443E-04 0.366E-04 0.251E-04
0.158E+02 -.338E+02 -.323E+01 -.183E+02 0.354E+02 0.433E+01 0.242E+01 -.168E+01 -.106E+01 0.607E-05 0.132E-03 0.183E-04
-.791E+01 -.170E+02 0.412E+02 0.815E+01 0.173E+02 -.442E+02 -.247E+00 -.394E+00 0.304E+01 0.986E-05 0.104E-03 -.248E-04
-.329E+02 -.239E+02 -.107E+02 0.355E+02 0.249E+02 0.121E+02 -.261E+01 -.950E+00 -.137E+01 -.547E-04 0.281E-04 -.158E-04
0.336E+02 -.980E+02 0.133E+02 -.357E+02 0.106E+03 -.141E+02 0.209E+01 -.796E+01 0.792E+00 0.101E-04 0.157E-03 0.372E-04
-----------------------------------------------------------------------------------------------
-.598E+01 -.352E+02 -.110E+02 -.711E-14 0.000E+00 -.409E-13 0.598E+01 0.352E+02 0.110E+02 0.137E-02 -.293E-02 0.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69676 2.60566 4.90800 0.139091 0.063050 -0.013944
5.64975 5.05087 4.43333 0.043485 -0.086328 -0.019942
2.81263 3.54297 6.65225 -0.032519 0.126443 -0.034082
1.96521 5.74726 5.47220 0.024883 0.017462 0.099869
3.27153 2.32834 5.66279 -0.135760 -0.267848 -0.184856
6.03774 3.46132 4.51293 -0.222205 0.033567 0.044821
2.31907 5.08049 6.94900 -0.139631 -0.135067 -0.034138
5.90044 6.63575 4.07403 0.083704 -0.024041 -0.090548
3.43345 1.12091 6.52620 -0.004255 0.051531 -0.062044
2.25743 2.08624 4.57560 0.105192 0.102389 0.254783
6.51794 2.97364 3.19243 -0.013379 0.028064 -0.028683
7.06048 3.24955 5.56950 0.066535 0.028893 0.046084
1.10279 5.00297 7.81638 0.084541 0.039502 -0.060926
3.41995 5.79912 7.65194 -0.000405 0.049981 -0.048353
4.75282 7.43499 4.57954 -0.051411 0.007935 0.031645
6.02119 6.82416 2.59407 -0.009235 -0.026224 0.059388
7.15841 7.09574 4.72973 0.028083 0.049710 0.008562
1.72327 6.68519 5.41067 0.033287 -0.059020 0.032363
-----------------------------------------------------------------------------------
total drift: 0.006644 -0.001551 -0.001523
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3441435094 eV
energy without entropy= -90.3694324889 energy(sigma->0) = -90.35257317
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.983 0.004 4.220
2 1.231 2.981 0.004 4.217
3 1.233 2.983 0.004 4.220
4 1.243 2.947 0.010 4.201
5 0.668 0.952 0.313 1.933
6 0.669 0.956 0.311 1.936
7 0.672 0.955 0.298 1.925
8 0.686 0.978 0.205 1.869
9 0.152 0.001 0.000 0.152
10 0.150 0.001 0.000 0.150
11 0.152 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 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.75 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 156.115
User time (sec): 155.343
System time (sec): 0.772
Elapsed time (sec): 156.180
Maximum memory used (kb): 888204.
Average memory used (kb): N/A
Minor page faults: 154074
Major page faults: 0
Voluntary context switches: 2398