iterations/neb0_image09_iter8_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:49:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.496- 5 1.63 6 1.64
2 0.564 0.450 0.398- 6 1.65 8 1.66
3 0.327 0.356 0.676- 7 1.64 5 1.65
4 0.368 0.590 0.538- 8 1.62 7 1.70
5 0.336 0.216 0.588- 9 1.48 10 1.48 1 1.63 3 1.65
6 0.604 0.297 0.444- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.293 0.517 0.672- 14 1.50 13 1.50 3 1.64 4 1.70
8 0.503 0.597 0.449- 17 1.49 16 1.54 4 1.62 2 1.66
9 0.343 0.106 0.686- 5 1.48
10 0.218 0.206 0.498- 5 1.48
11 0.658 0.226 0.326- 6 1.48
12 0.704 0.305 0.555- 6 1.49
13 0.144 0.531 0.663- 7 1.50
14 0.346 0.572 0.801- 7 1.50
15 0.321 0.888 0.415- 18 0.70
16 0.496 0.676 0.318- 8 1.54
17 0.608 0.665 0.531- 8 1.49
18 0.305 0.860 0.477- 15 0.70
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)
0.471607620 0.215386220 0.496217400
0.563504390 0.450131690 0.397617380
0.326750470 0.355812190 0.675836830
0.368418240 0.589780320 0.538261310
0.336357440 0.216125640 0.587905600
0.604137600 0.297309800 0.444461080
0.293196850 0.516729920 0.671633910
0.503444470 0.596581690 0.449078140
0.343381550 0.105851370 0.685966930
0.218340540 0.205865940 0.498478430
0.658182860 0.225945140 0.326138790
0.703767550 0.305325010 0.555113640
0.143748290 0.531244740 0.662550850
0.345992180 0.571818700 0.800670760
0.320723370 0.887542980 0.415175250
0.495536380 0.676243880 0.317603070
0.607752760 0.664588310 0.531115070
0.305243580 0.860234390 0.477233550
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)
0.47160762 0.21538622 0.49621740
0.56350439 0.45013169 0.39761738
0.32675047 0.35581219 0.67583683
0.36841824 0.58978032 0.53826131
0.33635744 0.21612564 0.58790560
0.60413760 0.29730980 0.44446108
0.29319685 0.51672992 0.67163391
0.50344447 0.59658169 0.44907814
0.34338155 0.10585137 0.68596693
0.21834054 0.20586594 0.49847843
0.65818286 0.22594514 0.32613879
0.70376755 0.30532501 0.55511364
0.14374829 0.53124474 0.66255085
0.34599218 0.57181870 0.80067076
0.32072337 0.88754298 0.41517525
0.49553638 0.67624388 0.31760307
0.60775276 0.66458831 0.53111507
0.30524358 0.86023439 0.47723355
position of ions in cartesian coordinates (Angst):
4.71607620 2.15386220 4.96217400
5.63504390 4.50131690 3.97617380
3.26750470 3.55812190 6.75836830
3.68418240 5.89780320 5.38261310
3.36357440 2.16125640 5.87905600
6.04137600 2.97309800 4.44461080
2.93196850 5.16729920 6.71633910
5.03444470 5.96581690 4.49078140
3.43381550 1.05851370 6.85966930
2.18340540 2.05865940 4.98478430
6.58182860 2.25945140 3.26138790
7.03767550 3.05325010 5.55113640
1.43748290 5.31244740 6.62550850
3.45992180 5.71818700 8.00670760
3.20723370 8.87542980 4.15175250
4.95536380 6.76243880 3.17603070
6.07752760 6.64588310 5.31115070
3.05243580 8.60234390 4.77233550
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1342
Maximum index for augmentation-charges 4060 (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) : 0.3723757E+03 (-0.1427847E+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 = 1049.14664924
-Hartree energ DENC = -2842.42734911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93452183
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01904147
eigenvalues EBANDS = -267.02202252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.37565890 eV
energy without entropy = 372.35661743 energy(sigma->0) = 372.36931175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3702233E+03 (-0.3578014E+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 = 1049.14664924
-Hartree energ DENC = -2842.42734911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93452183
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00352008
eigenvalues EBANDS = -637.22983115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.15232888 eV
energy without entropy = 2.14880880 energy(sigma->0) = 2.15115552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9890667E+02 (-0.9858489E+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 = 1049.14664924
-Hartree energ DENC = -2842.42734911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93452183
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01263379
eigenvalues EBANDS = -736.14561799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.75434425 eV
energy without entropy = -96.76697804 energy(sigma->0) = -96.75855552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4290593E+01 (-0.4280191E+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 = 1049.14664924
-Hartree energ DENC = -2842.42734911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93452183
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01285655
eigenvalues EBANDS = -740.43643421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04493771 eV
energy without entropy = -101.05779426 energy(sigma->0) = -101.04922323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8464968E-01 (-0.8459869E-01)
number of electron 49.9999948 magnetization
augmentation part 2.6995928 magnetization
Broyden mixing:
rms(total) = 0.22571E+01 rms(broyden)= 0.22562E+01
rms(prec ) = 0.27643E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -2842.42734911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93452183
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01277499
eigenvalues EBANDS = -740.52100234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12958739 eV
energy without entropy = -101.14236238 energy(sigma->0) = -101.13384572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8689773E+01 (-0.3085374E+01)
number of electron 49.9999952 magnetization
augmentation part 2.1259980 magnetization
Broyden mixing:
rms(total) = 0.11800E+01 rms(broyden)= 0.11796E+01
rms(prec ) = 0.13142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1828
1.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -2943.65673429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.77817112
PAW double counting = 3123.57069891 -3061.93656478
entropy T*S EENTRO = 0.01305470
eigenvalues EBANDS = -635.99024096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.43981487 eV
energy without entropy = -92.45286957 energy(sigma->0) = -92.44416644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8795502E+00 (-0.1753596E+00)
number of electron 49.9999953 magnetization
augmentation part 2.0420004 magnetization
Broyden mixing:
rms(total) = 0.47720E+00 rms(broyden)= 0.47714E+00
rms(prec ) = 0.58180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
1.1098 1.4387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -2969.17376982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.92990792
PAW double counting = 4777.62751192 -4716.10027329
entropy T*S EENTRO = 0.01255155
eigenvalues EBANDS = -611.63799341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56026470 eV
energy without entropy = -91.57281626 energy(sigma->0) = -91.56444855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3785385E+00 (-0.5566879E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0610263 magnetization
Broyden mixing:
rms(total) = 0.16307E+00 rms(broyden)= 0.16306E+00
rms(prec ) = 0.22165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.1863 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -2984.54123911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24000637
PAW double counting = 5516.76085991 -5455.24328495
entropy T*S EENTRO = 0.01214320
eigenvalues EBANDS = -597.19201208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18172622 eV
energy without entropy = -91.19386942 energy(sigma->0) = -91.18577396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8006722E-01 (-0.1318039E-01)
number of electron 49.9999954 magnetization
augmentation part 2.0622709 magnetization
Broyden mixing:
rms(total) = 0.43216E-01 rms(broyden)= 0.43193E-01
rms(prec ) = 0.85438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
2.3863 1.0897 1.0897 1.6216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -3000.04381692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23836561
PAW double counting = 5801.40654335 -5739.94197095
entropy T*S EENTRO = 0.01202279
eigenvalues EBANDS = -582.55460333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10165900 eV
energy without entropy = -91.11368180 energy(sigma->0) = -91.10566660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8351470E-02 (-0.3433338E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0536376 magnetization
Broyden mixing:
rms(total) = 0.27535E-01 rms(broyden)= 0.27524E-01
rms(prec ) = 0.52502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
2.4637 2.4637 0.9579 1.1593 1.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -3008.76072799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58406517
PAW double counting = 5815.68428970 -5754.23170864
entropy T*S EENTRO = 0.01205140
eigenvalues EBANDS = -574.16307760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09330753 eV
energy without entropy = -91.10535893 energy(sigma->0) = -91.09732467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4140774E-02 (-0.1094408E-02)
number of electron 49.9999954 magnetization
augmentation part 2.0599241 magnetization
Broyden mixing:
rms(total) = 0.14855E-01 rms(broyden)= 0.14848E-01
rms(prec ) = 0.30227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
2.5318 2.3848 0.9725 1.1273 1.1631 1.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -3011.02599628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54048199
PAW double counting = 5744.70208381 -5683.20832623
entropy T*S EENTRO = 0.01210015
eigenvalues EBANDS = -571.89959220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09744831 eV
energy without entropy = -91.10954846 energy(sigma->0) = -91.10148169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2069897E-02 (-0.1652745E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0586048 magnetization
Broyden mixing:
rms(total) = 0.96542E-02 rms(broyden)= 0.96535E-02
rms(prec ) = 0.20951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7333
3.3333 2.4572 2.0276 1.1579 1.1579 0.9316 1.0676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -3013.11045926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61743525
PAW double counting = 5759.86610371 -5698.37418212
entropy T*S EENTRO = 0.01203936
eigenvalues EBANDS = -569.89225558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09951821 eV
energy without entropy = -91.11155757 energy(sigma->0) = -91.10353133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4704940E-02 (-0.3392218E-03)
number of electron 49.9999954 magnetization
augmentation part 2.0566328 magnetization
Broyden mixing:
rms(total) = 0.72153E-02 rms(broyden)= 0.72094E-02
rms(prec ) = 0.11766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
3.6198 2.4411 2.1415 1.1230 1.1230 0.9415 0.9491 0.9491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -3015.55744943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65891545
PAW double counting = 5761.13138630 -5699.63396273
entropy T*S EENTRO = 0.01196591
eigenvalues EBANDS = -567.49687908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10422315 eV
energy without entropy = -91.11618906 energy(sigma->0) = -91.10821178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1259108E-02 (-0.5154649E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0575904 magnetization
Broyden mixing:
rms(total) = 0.41131E-02 rms(broyden)= 0.41123E-02
rms(prec ) = 0.77820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7214
4.2774 2.4686 2.3374 1.1457 1.1457 0.9344 0.9344 1.1245 1.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -3015.67709997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65138435
PAW double counting = 5757.80806196 -5696.30889013
entropy T*S EENTRO = 0.01200981
eigenvalues EBANDS = -567.37274870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10548225 eV
energy without entropy = -91.11749206 energy(sigma->0) = -91.10948552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.2697120E-02 (-0.8278139E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0575196 magnetization
Broyden mixing:
rms(total) = 0.36384E-02 rms(broyden)= 0.36344E-02
rms(prec ) = 0.56848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8297
5.6025 2.7258 2.1650 1.6189 1.1205 1.1205 0.9393 0.9393 1.0325 1.0325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -3016.06307268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65237080
PAW double counting = 5760.58831961 -5699.09103811
entropy T*S EENTRO = 0.01204721
eigenvalues EBANDS = -566.98860665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10817937 eV
energy without entropy = -91.12022659 energy(sigma->0) = -91.11219511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1165079E-02 (-0.1341284E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0572086 magnetization
Broyden mixing:
rms(total) = 0.24098E-02 rms(broyden)= 0.24095E-02
rms(prec ) = 0.36787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8606
6.1305 2.6853 2.4554 1.8902 1.0730 1.0730 1.1278 1.1278 0.9134 0.9950
0.9950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -3016.14221724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64844733
PAW double counting = 5759.10708146 -5697.61021680
entropy T*S EENTRO = 0.01203226
eigenvalues EBANDS = -566.90627189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10934445 eV
energy without entropy = -91.12137671 energy(sigma->0) = -91.11335520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.1005409E-02 (-0.2070933E-04)
number of electron 49.9999954 magnetization
augmentation part 2.0574552 magnetization
Broyden mixing:
rms(total) = 0.11327E-02 rms(broyden)= 0.11299E-02
rms(prec ) = 0.18307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9494
6.9952 3.2121 2.4977 2.1081 1.0581 1.0581 1.2555 1.1247 1.1247 1.0278
1.0278 0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -3016.15930314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64662433
PAW double counting = 5759.59478888 -5698.09752991
entropy T*S EENTRO = 0.01201417
eigenvalues EBANDS = -566.88874462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11034986 eV
energy without entropy = -91.12236403 energy(sigma->0) = -91.11435458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.4348212E-03 (-0.4182934E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0574698 magnetization
Broyden mixing:
rms(total) = 0.12446E-02 rms(broyden)= 0.12444E-02
rms(prec ) = 0.16004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9604
7.2463 3.6307 2.5941 2.2182 1.0405 1.0405 1.5243 1.0738 1.0738 1.1041
1.1041 0.9174 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -3016.11477200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64368224
PAW double counting = 5759.48027358 -5697.98304033
entropy T*S EENTRO = 0.01201699
eigenvalues EBANDS = -566.93074560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11078468 eV
energy without entropy = -91.12280167 energy(sigma->0) = -91.11479035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1275369E-03 (-0.1163685E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0574823 magnetization
Broyden mixing:
rms(total) = 0.67153E-03 rms(broyden)= 0.67142E-03
rms(prec ) = 0.87274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0231
7.5526 4.2179 2.5913 2.3799 1.8285 1.0871 1.0871 1.1403 1.1403 1.1642
1.1403 1.1403 0.9180 0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -3016.10720897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64320469
PAW double counting = 5759.29110220 -5697.79364559
entropy T*S EENTRO = 0.01202208
eigenvalues EBANDS = -566.93818707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11091222 eV
energy without entropy = -91.12293430 energy(sigma->0) = -91.11491958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 470
total energy-change (2. order) :-0.8724570E-04 (-0.2715571E-05)
number of electron 49.9999954 magnetization
augmentation part 2.0573188 magnetization
Broyden mixing:
rms(total) = 0.49100E-03 rms(broyden)= 0.49017E-03
rms(prec ) = 0.62757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9439
7.5494 4.3292 2.5622 2.5202 1.8812 1.0899 1.0899 1.1246 1.1246 1.0385
1.0385 1.1470 0.9197 0.9197 0.8244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -3016.11121141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64401323
PAW double counting = 5759.78320743 -5698.28600121
entropy T*S EENTRO = 0.01202864
eigenvalues EBANDS = -566.93483658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11099947 eV
energy without entropy = -91.12302810 energy(sigma->0) = -91.11500901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.9288817E-05 (-0.2538983E-06)
number of electron 49.9999954 magnetization
augmentation part 2.0573188 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1049.14664924
-Hartree energ DENC = -3016.10483825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64369070
PAW double counting = 5759.66887613 -5698.17159256
entropy T*S EENTRO = 0.01202562
eigenvalues EBANDS = -566.94097083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11100875 eV
energy without entropy = -91.12303438 energy(sigma->0) = -91.11501730
--------------------------------------------------------------------------------------------------------
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 -79.7278 2 -79.5947 3 -79.7677 4 -79.9222 5 -93.1655
6 -93.1118 7 -93.4552 8 -93.1277 9 -39.7418 10 -39.7364
11 -39.6816 12 -39.6262 13 -39.8485 14 -39.8341 15 -40.8265
16 -39.3330 17 -39.3726 18 -40.8358
E-fermi : -5.6149 XC(G=0): -2.6022 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3171 2.00000
2 -23.8761 2.00000
3 -23.7205 2.00000
4 -23.2446 2.00000
5 -14.2732 2.00000
6 -13.1144 2.00000
7 -12.9789 2.00000
8 -11.0764 2.00000
9 -10.2759 2.00000
10 -9.6742 2.00000
11 -9.5017 2.00000
12 -9.2956 2.00000
13 -9.1916 2.00000
14 -8.9712 2.00000
15 -8.8370 2.00000
16 -8.4238 2.00000
17 -8.0898 2.00000
18 -7.7921 2.00000
19 -7.6137 2.00000
20 -7.1918 2.00000
21 -6.9332 2.00000
22 -6.8623 2.00000
23 -6.2725 2.00003
24 -6.1490 2.00105
25 -5.7806 1.99397
26 0.1629 0.00000
27 0.2760 0.00000
28 0.4333 0.00000
29 0.6029 0.00000
30 0.6923 0.00000
31 1.2595 0.00000
32 1.4250 0.00000
33 1.4737 0.00000
34 1.6237 0.00000
35 1.8090 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3175 2.00000
2 -23.8765 2.00000
3 -23.7210 2.00000
4 -23.2451 2.00000
5 -14.2734 2.00000
6 -13.1149 2.00000
7 -12.9791 2.00000
8 -11.0769 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.686 -16.770 -0.039 -0.020 0.003 0.049 0.026 -0.003
-16.770 20.578 0.050 0.026 -0.003 -0.063 -0.033 0.004
-0.039 0.050 -10.253 0.014 -0.036 12.665 -0.018 0.049
-0.020 0.026 0.014 -10.263 0.067 -0.018 12.679 -0.090
0.003 -0.003 -0.036 0.067 -10.351 0.049 -0.090 12.797
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0.026 -0.033 -0.018 12.679 -0.090 0.024 -15.583 0.121
-0.003 0.004 0.049 -0.090 12.797 -0.065 0.121 -15.742
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.138 0.070 -0.011 0.056 0.028 -0.004
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0.138 0.127 2.265 -0.030 0.072 0.277 -0.019 0.050
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-0.004 -0.002 0.050 -0.091 0.412 0.014 -0.026 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 80.14905 1218.31911 -249.32362 -83.17283 -61.68892 -739.37686
Hartree 781.55890 1679.30259 555.23896 -56.94969 -42.10690 -473.50836
E(xc) -204.44205 -203.80379 -204.46180 -0.06553 -0.13659 -0.63314
Local -1441.25659 -3458.55875 -889.96425 138.30180 99.32792 1187.13038
n-local 15.18756 12.76785 14.12798 0.15574 0.89467 -0.29783
augment 7.60197 7.10780 7.83885 0.10562 0.03528 0.91416
Kinetic 750.57916 733.62577 754.48122 1.55074 3.84364 26.37744
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0889656 -3.7063564 -4.5296002 -0.0741453 0.1691114 0.6057932
in kB -4.9490706 -5.9382402 -7.2572228 -0.1187940 0.2709465 0.9705881
external PRESSURE = -6.0481779 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.184E+03 0.561E+02 0.355E+02 -.200E+03 -.644E+02 -.954E+00 0.159E+02 0.826E+01 -.167E-03 -.122E-02 -.433E-03
-.118E+03 -.425E+02 0.166E+03 0.121E+03 0.452E+02 -.185E+03 -.416E+01 -.257E+01 0.199E+02 0.297E-03 -.392E-03 -.228E-03
0.711E+02 0.502E+02 -.184E+03 -.664E+02 -.553E+02 0.202E+03 -.466E+01 0.509E+01 -.183E+02 0.576E-03 -.739E-03 0.115E-02
0.972E+02 -.156E+03 0.141E+02 -.112E+03 0.168E+03 -.185E+02 0.132E+02 -.122E+02 0.550E+01 -.119E-03 0.681E-03 0.228E-03
0.112E+03 0.140E+03 -.277E+02 -.114E+03 -.142E+03 0.278E+02 0.221E+01 0.267E+01 0.703E-01 0.110E-02 0.548E-03 -.817E-04
-.167E+03 0.777E+02 0.396E+02 0.170E+03 -.785E+02 -.395E+02 -.329E+01 0.109E+01 -.155E+00 -.833E-03 -.166E-02 0.608E-03
0.108E+03 -.952E+02 -.119E+03 -.110E+03 0.947E+02 0.123E+03 0.271E+01 0.540E+00 -.453E+01 0.334E-04 -.107E-02 0.664E-03
-.722E+02 -.142E+03 0.646E+02 0.762E+02 0.146E+03 -.643E+02 -.248E+01 -.331E+01 -.146E+01 0.107E-03 0.990E-03 0.771E-04
0.712E+01 0.400E+02 -.338E+02 -.696E+01 -.426E+02 0.360E+02 -.163E+00 0.242E+01 -.217E+01 0.197E-04 -.701E-04 0.172E-04
0.458E+02 0.173E+02 0.244E+02 -.484E+02 -.176E+02 -.263E+02 0.254E+01 0.229E+00 0.193E+01 0.150E-04 -.307E-04 -.203E-04
-.294E+02 0.264E+02 0.388E+02 0.306E+02 -.279E+02 -.414E+02 -.117E+01 0.155E+01 0.258E+01 0.394E-04 -.205E-03 -.134E-03
-.456E+02 0.695E+01 -.280E+02 0.477E+02 -.680E+01 0.303E+02 -.211E+01 -.172E+00 -.233E+01 0.452E-04 -.502E-04 0.139E-03
0.504E+02 -.128E+02 -.921E+01 -.531E+02 0.132E+02 0.890E+01 0.310E+01 -.247E+00 0.145E+00 -.158E-03 -.373E-04 0.134E-03
-.441E+01 -.234E+02 -.480E+02 0.548E+01 0.246E+02 0.504E+02 -.109E+01 -.110E+01 -.273E+01 0.316E-04 0.399E-04 0.174E-03
0.479E+01 -.123E+02 0.293E+02 -.298E+01 0.155E+02 -.366E+02 -.131E+01 -.230E+01 0.527E+01 0.139E-03 0.863E-04 -.387E-04
-.385E+01 -.308E+02 0.418E+02 0.335E+01 0.319E+02 -.435E+02 0.199E-01 -.149E+01 0.249E+01 0.607E-04 0.236E-03 -.166E-03
-.397E+02 -.325E+02 -.185E+02 0.419E+02 0.338E+02 0.203E+02 -.219E+01 -.146E+01 -.168E+01 0.530E-04 0.154E-03 0.759E-04
0.161E+02 -.958E+00 -.131E+02 -.180E+02 -.226E+01 0.203E+02 0.132E+01 0.234E+01 -.525E+01 0.107E-03 0.550E-04 0.739E-04
-----------------------------------------------------------------------------------------------
-.156E+01 -.702E+01 -.749E+01 0.568E-13 -.444E-14 0.995E-13 0.156E+01 0.701E+01 0.750E+01 0.135E-02 -.269E-02 0.224E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71608 2.15386 4.96217 0.097601 -0.081342 -0.076978
5.63504 4.50132 3.97617 -0.368750 0.102648 0.362582
3.26750 3.55812 6.75837 0.050169 0.017677 -0.166871
3.68418 5.89780 5.38261 -1.207389 -0.666690 1.027920
3.36357 2.16126 5.87906 -0.056564 0.216160 0.198844
6.04138 2.97310 4.44461 -0.026170 0.202310 -0.063394
2.93197 5.16730 6.71634 0.275632 0.114427 -0.476615
5.03444 5.96582 4.49078 1.462475 0.428885 -1.199709
3.43382 1.05851 6.85967 -0.003445 -0.133710 0.046674
2.18341 2.05866 4.98478 -0.065262 -0.025503 -0.051286
6.58183 2.25945 3.26139 -0.005234 0.008320 -0.004317
7.03768 3.05325 5.55114 -0.004227 -0.020825 0.007457
1.43748 5.31245 6.62551 0.343652 0.186382 -0.171983
3.45992 5.71819 8.00671 -0.018473 0.095155 -0.313660
3.20723 8.87543 4.15175 0.501972 0.934017 -2.037901
4.95536 6.76244 3.17603 -0.479052 -0.408454 0.744807
6.07753 6.64588 5.31115 0.023327 -0.095313 0.143827
3.05244 8.60234 4.77234 -0.520262 -0.874144 2.030602
-----------------------------------------------------------------------------------
total drift: 0.001958 -0.018623 0.007943
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1110087540 eV
energy without entropy= -91.1230343779 energy(sigma->0) = -91.11501730
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.980 0.005 4.220
2 1.238 2.959 0.005 4.202
3 1.237 2.969 0.005 4.211
4 1.235 2.962 0.005 4.202
5 0.674 0.959 0.307 1.940
6 0.672 0.955 0.304 1.931
7 0.669 0.925 0.280 1.875
8 0.667 0.945 0.305 1.917
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.149 0.001 0.000 0.150
14 0.150 0.001 0.000 0.151
15 0.169 0.002 0.000 0.170
16 0.146 0.001 0.000 0.147
17 0.153 0.001 0.000 0.153
18 0.169 0.002 0.000 0.170
--------------------------------------------------
tot 9.17 15.66 1.22 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 156.819
User time (sec): 156.011
System time (sec): 0.808
Elapsed time (sec): 156.998
Maximum memory used (kb): 887436.
Average memory used (kb): N/A
Minor page faults: 150027
Major page faults: 0
Voluntary context switches: 2442