iterations/neb0_image05_iter281_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 09:37:15
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 0.471 0.275 0.493- 6 1.63 5 1.64
2 0.608 0.505 0.528- 6 1.64 8 1.66
3 0.249 0.365 0.622- 5 1.63 7 1.64
4 0.172 0.607 0.520- 18 0.97 7 1.66
5 0.325 0.236 0.557- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.615 0.349 0.475- 12 1.49 11 1.49 1 1.63 2 1.64
7 0.232 0.526 0.651- 13 1.47 14 1.50 3 1.64 4 1.66
8 0.581 0.655 0.464- 17 1.48 15 1.49 16 1.50 2 1.66
9 0.344 0.140 0.668- 5 1.48
10 0.243 0.178 0.447- 5 1.49
11 0.646 0.350 0.330- 6 1.49
12 0.715 0.277 0.558- 6 1.49
13 0.128 0.548 0.753- 7 1.47
14 0.365 0.573 0.702- 7 1.50
15 0.543 0.746 0.576- 8 1.49
16 0.469 0.649 0.365- 8 1.50
17 0.701 0.702 0.392- 8 1.48
18 0.204 0.592 0.430- 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)
0.470952200 0.274584260 0.492733960
0.608199580 0.504878100 0.528409070
0.248611740 0.364661640 0.621892960
0.171944030 0.607056440 0.519824540
0.325045500 0.235846180 0.557233560
0.614552480 0.349315080 0.475398660
0.231850900 0.525695800 0.650950810
0.580678380 0.655083800 0.464476850
0.343659640 0.140170380 0.668444470
0.242857840 0.177879020 0.447214910
0.645634300 0.349733540 0.329501070
0.715030890 0.277353330 0.558141840
0.128330150 0.548357210 0.753396230
0.364844870 0.572873620 0.701638410
0.543294090 0.746353090 0.575644730
0.469151290 0.648831670 0.364822380
0.701093370 0.701618290 0.391739770
0.204354810 0.592226710 0.429594000
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)
0.47095220 0.27458426 0.49273396
0.60819958 0.50487810 0.52840907
0.24861174 0.36466164 0.62189296
0.17194403 0.60705644 0.51982454
0.32504550 0.23584618 0.55723356
0.61455248 0.34931508 0.47539866
0.23185090 0.52569580 0.65095081
0.58067838 0.65508380 0.46447685
0.34365964 0.14017038 0.66844447
0.24285784 0.17787902 0.44721491
0.64563430 0.34973354 0.32950107
0.71503089 0.27735333 0.55814184
0.12833015 0.54835721 0.75339623
0.36484487 0.57287362 0.70163841
0.54329409 0.74635309 0.57564473
0.46915129 0.64883167 0.36482238
0.70109337 0.70161829 0.39173977
0.20435481 0.59222671 0.42959400
position of ions in cartesian coordinates (Angst):
4.70952200 2.74584260 4.92733960
6.08199580 5.04878100 5.28409070
2.48611740 3.64661640 6.21892960
1.71944030 6.07056440 5.19824540
3.25045500 2.35846180 5.57233560
6.14552480 3.49315080 4.75398660
2.31850900 5.25695800 6.50950810
5.80678380 6.55083800 4.64476850
3.43659640 1.40170380 6.68444470
2.42857840 1.77879020 4.47214910
6.45634300 3.49733540 3.29501070
7.15030890 2.77353330 5.58141840
1.28330150 5.48357210 7.53396230
3.64844870 5.72873620 7.01638410
5.43294090 7.46353090 5.75644730
4.69151290 6.48831670 3.64822380
7.01093370 7.01618290 3.91739770
2.04354810 5.92226710 4.29594000
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1347
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) : 0.3681154E+03 (-0.1431278E+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 = 894.91048519
-Hartree energ DENC = -2688.80641005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90692428
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01417093
eigenvalues EBANDS = -270.60620221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.11544427 eV
energy without entropy = 368.12961520 energy(sigma->0) = 368.12016791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3639064E+03 (-0.3508217E+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 = 894.91048519
-Hartree energ DENC = -2688.80641005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90692428
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01033077
eigenvalues EBANDS = -634.53713735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.20901083 eV
energy without entropy = 4.19868006 energy(sigma->0) = 4.20556724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9947320E+02 (-0.9912355E+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 = 894.91048519
-Hartree energ DENC = -2688.80641005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90692428
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02240731
eigenvalues EBANDS = -734.02241412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.26418941 eV
energy without entropy = -95.28659671 energy(sigma->0) = -95.27165851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4915955E+01 (-0.4903438E+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 = 894.91048519
-Hartree energ DENC = -2688.80641005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90692428
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02539542
eigenvalues EBANDS = -738.94135697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18014414 eV
energy without entropy = -100.20553956 energy(sigma->0) = -100.18860928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9889778E-01 (-0.9885299E-01)
number of electron 49.9999998 magnetization
augmentation part 2.6739927 magnetization
Broyden mixing:
rms(total) = 0.22271E+01 rms(broyden)= 0.22260E+01
rms(prec ) = 0.27383E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2688.80641005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90692428
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02509425
eigenvalues EBANDS = -739.03995359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27904192 eV
energy without entropy = -100.30413618 energy(sigma->0) = -100.28740668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8672373E+01 (-0.3105569E+01)
number of electron 49.9999997 magnetization
augmentation part 2.1095650 magnetization
Broyden mixing:
rms(total) = 0.11760E+01 rms(broyden)= 0.11756E+01
rms(prec ) = 0.13095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2791.76938945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68086086
PAW double counting = 3111.20029813 -3049.62049282
entropy T*S EENTRO = 0.02566188
eigenvalues EBANDS = -632.66924389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60666891 eV
energy without entropy = -91.63233078 energy(sigma->0) = -91.61522287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8278990E+00 (-0.1764472E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0247451 magnetization
Broyden mixing:
rms(total) = 0.48404E+00 rms(broyden)= 0.48397E+00
rms(prec ) = 0.59119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
1.1259 1.3935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2817.66458562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75866910
PAW double counting = 4745.47986701 -4684.01087393
entropy T*S EENTRO = 0.02586390
eigenvalues EBANDS = -607.91334679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77876994 eV
energy without entropy = -90.80463385 energy(sigma->0) = -90.78739124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3815817E+00 (-0.5431206E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0457775 magnetization
Broyden mixing:
rms(total) = 0.17251E+00 rms(broyden)= 0.17248E+00
rms(prec ) = 0.23436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
2.1753 1.0937 1.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2832.93640501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00805470
PAW double counting = 5468.42693163 -5406.96557932
entropy T*S EENTRO = 0.02353918
eigenvalues EBANDS = -593.49936586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39718829 eV
energy without entropy = -90.42072748 energy(sigma->0) = -90.40503469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8573306E-01 (-0.1245363E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0504668 magnetization
Broyden mixing:
rms(total) = 0.49672E-01 rms(broyden)= 0.49623E-01
rms(prec ) = 0.97191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
2.2746 1.1322 1.1322 0.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2848.16603233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98806765
PAW double counting = 5772.47925611 -5711.07253456
entropy T*S EENTRO = 0.02585633
eigenvalues EBANDS = -579.11170482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31145523 eV
energy without entropy = -90.33731156 energy(sigma->0) = -90.32007401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9528003E-02 (-0.2557386E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0444055 magnetization
Broyden mixing:
rms(total) = 0.31453E-01 rms(broyden)= 0.31440E-01
rms(prec ) = 0.66205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
2.2681 1.6828 1.0548 1.0548 0.7814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2853.30045591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22343683
PAW double counting = 5804.04330117 -5742.64915439
entropy T*S EENTRO = 0.02412039
eigenvalues EBANDS = -574.18881172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30192723 eV
energy without entropy = -90.32604762 energy(sigma->0) = -90.30996736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8183402E-03 (-0.1023274E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0412873 magnetization
Broyden mixing:
rms(total) = 0.21046E-01 rms(broyden)= 0.21027E-01
rms(prec ) = 0.45827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
2.3427 2.3427 1.0515 1.0515 0.8292 0.8292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2857.64773415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35055855
PAW double counting = 5788.23238983 -5726.82331660
entropy T*S EENTRO = 0.02368416
eigenvalues EBANDS = -569.98396374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30274557 eV
energy without entropy = -90.32642973 energy(sigma->0) = -90.31064029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2277364E-02 (-0.2274267E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0426223 magnetization
Broyden mixing:
rms(total) = 0.11995E-01 rms(broyden)= 0.11965E-01
rms(prec ) = 0.29363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4342
2.5453 2.5453 1.1897 1.1897 1.0147 0.7773 0.7773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2860.34289106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40918105
PAW double counting = 5766.34230040 -5704.91724815
entropy T*S EENTRO = 0.02441555
eigenvalues EBANDS = -567.36641710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30502293 eV
energy without entropy = -90.32943848 energy(sigma->0) = -90.31316145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3869438E-02 (-0.2901488E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0452746 magnetization
Broyden mixing:
rms(total) = 0.11658E-01 rms(broyden)= 0.11647E-01
rms(prec ) = 0.20840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
2.8898 2.4083 1.3377 1.1234 1.1234 0.9971 0.7497 0.7497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2861.93247744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41646469
PAW double counting = 5750.26654261 -5688.82589812
entropy T*S EENTRO = 0.02388017
eigenvalues EBANDS = -565.80304068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30889237 eV
energy without entropy = -90.33277254 energy(sigma->0) = -90.31685243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2716765E-02 (-0.1430817E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0431402 magnetization
Broyden mixing:
rms(total) = 0.48341E-02 rms(broyden)= 0.48269E-02
rms(prec ) = 0.11961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5914
4.0862 2.5927 2.0173 1.0929 1.0929 0.9769 0.9769 0.7433 0.7433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2863.34910966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45934198
PAW double counting = 5758.94031037 -5697.50440201
entropy T*S EENTRO = 0.02408481
eigenvalues EBANDS = -564.42747101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31160914 eV
energy without entropy = -90.33569395 energy(sigma->0) = -90.31963741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.3412143E-02 (-0.7448981E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0427748 magnetization
Broyden mixing:
rms(total) = 0.36119E-02 rms(broyden)= 0.36107E-02
rms(prec ) = 0.67519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6590
4.8825 2.5582 2.3884 0.9987 0.9987 1.1361 1.1361 1.0084 0.7412 0.7412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2864.26463634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45938294
PAW double counting = 5754.70431766 -5693.26584695
entropy T*S EENTRO = 0.02400268
eigenvalues EBANDS = -563.51787766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31502128 eV
energy without entropy = -90.33902396 energy(sigma->0) = -90.32302218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2626974E-02 (-0.3061884E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0428501 magnetization
Broyden mixing:
rms(total) = 0.24108E-02 rms(broyden)= 0.24087E-02
rms(prec ) = 0.41532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8367
6.4194 2.8660 2.3200 2.0006 1.0545 1.0545 1.0273 1.0273 0.9457 0.7444
0.7444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2864.58274429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46169029
PAW double counting = 5757.00250973 -5695.56569560
entropy T*S EENTRO = 0.02408936
eigenvalues EBANDS = -563.20313414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31764825 eV
energy without entropy = -90.34173761 energy(sigma->0) = -90.32567804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1288438E-02 (-0.1961528E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0434575 magnetization
Broyden mixing:
rms(total) = 0.18481E-02 rms(broyden)= 0.18461E-02
rms(prec ) = 0.26900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8885
6.7332 3.2611 2.5504 2.1189 1.0758 1.0758 1.1775 1.1775 1.0490 0.9516
0.7456 0.7456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2864.45883606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44742210
PAW double counting = 5752.59725425 -5691.15894847
entropy T*S EENTRO = 0.02401494
eigenvalues EBANDS = -563.31547983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31893669 eV
energy without entropy = -90.34295163 energy(sigma->0) = -90.32694167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.5432739E-03 (-0.9569837E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0433879 magnetization
Broyden mixing:
rms(total) = 0.74687E-03 rms(broyden)= 0.74567E-03
rms(prec ) = 0.11052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9371
7.1955 3.7775 2.6107 2.2437 1.7427 1.0641 1.0641 1.0871 1.0871 0.7464
0.7464 0.9086 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2864.49650813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44839910
PAW double counting = 5755.25728081 -5693.81897920
entropy T*S EENTRO = 0.02404163
eigenvalues EBANDS = -563.27935057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31947997 eV
energy without entropy = -90.34352160 energy(sigma->0) = -90.32749385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1582722E-03 (-0.3679038E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0431522 magnetization
Broyden mixing:
rms(total) = 0.90700E-03 rms(broyden)= 0.90640E-03
rms(prec ) = 0.11642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9270
7.4565 4.0630 2.5725 2.3756 1.7560 1.1041 1.1041 1.1198 1.1198 0.7464
0.7464 0.9564 0.9564 0.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2864.49416312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44902253
PAW double counting = 5756.03442229 -5694.59640815
entropy T*S EENTRO = 0.02402633
eigenvalues EBANDS = -563.28217451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31963824 eV
energy without entropy = -90.34366457 energy(sigma->0) = -90.32764702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.4528936E-04 (-0.7675423E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0431454 magnetization
Broyden mixing:
rms(total) = 0.31260E-03 rms(broyden)= 0.31242E-03
rms(prec ) = 0.43013E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9591
7.7191 4.4058 2.5624 2.5624 1.9372 1.1467 1.1467 1.3091 1.1470 1.1470
0.7465 0.7465 0.9665 0.9665 0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2864.47994098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44838918
PAW double counting = 5755.59373298 -5694.15559104
entropy T*S EENTRO = 0.02403038
eigenvalues EBANDS = -563.29594043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31968353 eV
energy without entropy = -90.34371391 energy(sigma->0) = -90.32769365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.2753064E-04 (-0.1181642E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0431946 magnetization
Broyden mixing:
rms(total) = 0.38703E-03 rms(broyden)= 0.38668E-03
rms(prec ) = 0.49345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9494
7.8871 4.5822 2.6628 2.6628 1.9468 1.6147 1.1800 1.1800 1.0960 1.0960
0.7465 0.7465 1.0024 1.0024 0.9039 0.8805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2864.47480323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44812524
PAW double counting = 5755.06018118 -5693.62195799
entropy T*S EENTRO = 0.02403076
eigenvalues EBANDS = -563.30092341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31971106 eV
energy without entropy = -90.34374182 energy(sigma->0) = -90.32772131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.5581287E-05 (-0.1894693E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0431946 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 894.91048519
-Hartree energ DENC = -2864.47799807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44832784
PAW double counting = 5755.07462159 -5693.63643134
entropy T*S EENTRO = 0.02403062
eigenvalues EBANDS = -563.29790367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31971664 eV
energy without entropy = -90.34374726 energy(sigma->0) = -90.32772685
--------------------------------------------------------------------------------------------------------
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 -79.8075 2 -79.6762 3 -79.6673 4 -79.5384 5 -93.1393
6 -93.1463 7 -92.9054 8 -92.7917 9 -39.6608 10 -39.6900
11 -39.7044 12 -39.7191 13 -39.4732 14 -39.4068 15 -39.8163
16 -39.7792 17 -39.7777 18 -43.9000
E-fermi : -5.7764 XC(G=0): -2.6385 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2181 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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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.701 -16.789 -0.019 -0.023 -0.001 0.024 0.029 0.001
-16.789 20.603 0.024 0.029 0.001 -0.030 -0.037 -0.001
-0.019 0.024 -10.270 0.012 -0.055 12.690 -0.015 0.074
-0.023 0.029 0.012 -10.255 0.042 -0.015 12.669 -0.055
-0.001 0.001 -0.055 0.042 -10.386 0.074 -0.055 12.844
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0.029 -0.037 -0.015 12.669 -0.055 0.021 -15.571 0.075
0.001 -0.001 0.074 -0.055 12.844 -0.099 0.075 -15.807
total augmentation occupancy for first ion, spin component: 1
3.033 0.585 0.067 0.078 0.005 0.027 0.031 0.002
0.585 0.141 0.061 0.073 0.001 0.012 0.014 0.000
0.067 0.061 2.270 -0.028 0.119 0.281 -0.016 0.076
0.078 0.073 -0.028 2.261 -0.080 -0.016 0.264 -0.056
0.005 0.001 0.119 -0.080 2.520 0.076 -0.056 0.441
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0.002 0.000 0.076 -0.056 0.441 0.022 -0.016 0.086
------------------------ 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 748.23948 866.72221 -720.05314 -65.52673 -32.91026 -299.83013
Hartree 1420.04924 1333.11874 111.31477 -33.32989 -28.58181 -203.95919
E(xc) -204.28668 -203.69150 -204.33036 -0.07664 0.02514 -0.26341
Local -2754.79580 -2761.43214 30.94132 94.08247 63.68298 491.06437
n-local 16.21160 15.68588 17.88901 -0.60012 -0.07568 0.12347
augment 7.79019 7.08317 6.85609 0.29575 -0.16320 0.60346
Kinetic 756.89035 732.84570 746.33240 5.38924 -2.10632 11.50264
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3685654 -2.1348917 -3.5168433 0.2340708 -0.1291459 -0.7587879
in kB -3.7948618 -3.4204751 -5.6346066 0.3750229 -0.2069146 -1.2157128
external PRESSURE = -4.2833145 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
-----------------------------------------------------------------------------------------------
-.365E+02 0.142E+03 0.776E+02 0.361E+02 -.150E+03 -.869E+02 -.728E-02 0.765E+01 0.935E+01 -.410E-04 -.486E-03 -.353E-03
-.112E+03 -.669E+02 -.746E+02 0.116E+03 0.681E+02 0.975E+02 -.439E+01 -.120E+01 -.229E+02 -.151E-03 0.166E-03 -.527E-03
0.119E+03 0.751E+02 -.100E+03 -.131E+03 -.806E+02 0.108E+03 0.121E+02 0.559E+01 -.798E+01 -.241E-03 0.205E-03 0.735E-03
0.126E+03 -.149E+03 0.633E+02 -.153E+03 0.171E+03 -.508E+02 0.268E+02 -.219E+02 -.124E+02 -.381E-04 -.339E-03 0.920E-03
0.640E+02 0.162E+03 -.243E+01 -.656E+02 -.165E+03 0.332E+01 0.164E+01 0.322E+01 -.904E+00 0.526E-03 0.293E-03 0.949E-04
-.142E+03 0.776E+02 0.606E+02 0.145E+03 -.786E+02 -.620E+02 -.250E+01 0.113E+01 0.141E+01 -.596E-03 -.123E-02 -.322E-03
0.212E+02 -.782E+02 -.135E+03 -.211E+02 0.801E+02 0.138E+03 -.776E-01 -.183E+01 -.311E+01 -.110E-05 -.168E-03 0.252E-03
-.218E+02 -.144E+03 0.551E+02 0.214E+02 0.147E+03 -.567E+02 0.262E+00 -.283E+01 0.161E+01 -.373E-03 0.948E-03 -.469E-03
0.578E+00 0.400E+02 -.352E+02 -.105E+00 -.422E+02 0.377E+02 -.384E+00 0.207E+01 -.245E+01 0.338E-04 -.662E-04 0.137E-03
0.291E+02 0.305E+02 0.328E+02 -.309E+02 -.317E+02 -.351E+02 0.174E+01 0.124E+01 0.233E+01 0.706E-04 -.138E-04 -.354E-04
-.212E+02 0.932E+01 0.497E+02 0.219E+02 -.937E+01 -.528E+02 -.638E+00 0.119E-02 0.308E+01 -.309E-04 -.484E-04 -.137E-03
-.383E+02 0.278E+02 -.195E+02 0.405E+02 -.293E+02 0.212E+02 -.215E+01 0.154E+01 -.179E+01 0.121E-04 -.316E-04 0.708E-04
0.306E+02 -.126E+02 -.429E+02 -.331E+02 0.130E+02 0.453E+02 0.231E+01 -.527E+00 -.226E+01 0.127E-04 -.871E-05 0.450E-04
-.225E+02 -.246E+02 -.363E+02 0.251E+02 0.256E+02 0.371E+02 -.273E+01 -.943E+00 -.110E+01 -.291E-04 0.272E-04 0.109E-03
-.396E+00 -.358E+02 -.237E+02 -.366E+00 0.377E+02 0.261E+02 0.817E+00 -.193E+01 -.238E+01 -.108E-03 0.103E-03 0.452E-04
0.165E+02 -.176E+02 0.375E+02 -.188E+02 0.175E+02 -.395E+02 0.222E+01 0.911E-01 0.204E+01 -.409E-04 0.593E-04 -.720E-04
-.297E+02 -.242E+02 0.242E+02 0.324E+02 0.253E+02 -.258E+02 -.257E+01 -.985E+00 0.157E+01 -.549E-04 0.210E-04 -.945E-04
-.131E+02 -.303E+01 0.978E+02 0.158E+02 0.194E+01 -.105E+03 -.257E+01 0.111E+01 0.781E+01 0.279E-04 -.272E-04 0.566E-04
-----------------------------------------------------------------------------------------------
-.298E+02 0.850E+01 0.280E+02 -.249E-13 -.846E-13 -.995E-13 0.298E+02 -.848E+01 -.281E+02 -.102E-02 -.603E-03 0.455E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70952 2.74584 4.92734 -0.367512 -0.091846 0.054101
6.08200 5.04878 5.28409 -0.004533 -0.028999 -0.025584
2.48612 3.64662 6.21893 -0.097351 0.098853 -0.110931
1.71944 6.07056 5.19825 0.067287 -0.044370 0.054800
3.25046 2.35846 5.57234 0.037081 -0.071080 -0.006611
6.14552 3.49315 4.75399 0.206551 0.094948 -0.007246
2.31851 5.25696 6.50951 0.009611 0.082850 -0.036470
5.80678 6.55084 4.64477 -0.116849 -0.074950 -0.022137
3.43660 1.40170 6.68444 0.088382 -0.189986 0.057059
2.42858 1.77879 4.47215 0.004861 0.058510 0.032940
6.45634 3.49734 3.29501 0.076027 -0.052178 0.027571
7.15031 2.77353 5.58142 0.031398 0.023782 -0.056867
1.28330 5.48357 7.53396 -0.123310 -0.058439 0.139681
3.64845 5.72874 7.01638 -0.104117 0.077066 -0.240097
5.43294 7.46353 5.75645 0.054978 0.050603 -0.010944
4.69151 6.48832 3.64822 -0.070491 -0.007674 0.031397
7.01093 7.01618 3.91740 0.168410 0.115397 -0.002258
2.04355 5.92227 4.29594 0.139578 0.017511 0.121596
-----------------------------------------------------------------------------------
total drift: -0.001967 0.017073 -0.020451
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3197166408 eV
energy without entropy= -90.3437472607 energy(sigma->0) = -90.32772685
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.987 0.004 4.223
2 1.238 2.963 0.006 4.207
3 1.234 2.981 0.005 4.220
4 1.243 2.948 0.010 4.201
5 0.671 0.959 0.314 1.944
6 0.672 0.962 0.313 1.947
7 0.673 0.957 0.300 1.931
8 0.690 0.981 0.201 1.872
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.154 0.001 0.000 0.155
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.529
User time (sec): 159.289
System time (sec): 1.240
Elapsed time (sec): 160.692
Maximum memory used (kb): 891852.
Average memory used (kb): N/A
Minor page faults: 144444
Major page faults: 0
Voluntary context switches: 3705