./iterations/neb0_image08_iter242_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 07:47:57
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 0.473 0.225 0.494- 5 1.64 6 1.64
2 0.592 0.456 0.421- 6 1.64 8 1.64
3 0.314 0.350 0.675- 7 1.64 5 1.65
4 0.372 0.571 0.531- 8 1.64 7 1.64
5 0.332 0.218 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.296 0.452- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.514 0.667- 13 1.48 14 1.49 3 1.64 4 1.64
8 0.511 0.596 0.447- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.332 0.098 0.663- 5 1.48
10 0.220 0.213 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.710 0.281 0.564- 6 1.49
13 0.158 0.553 0.658- 7 1.48
14 0.367 0.569 0.788- 7 1.49
15 0.310 0.913 0.476- 18 0.74
16 0.472 0.653 0.316- 8 1.48
17 0.598 0.687 0.526- 8 1.49
18 0.271 0.850 0.469- 15 0.74
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)
0.472539340 0.224556850 0.493744980
0.592381200 0.455617480 0.421055450
0.313708030 0.349925480 0.674655750
0.372457640 0.571014470 0.531071470
0.331503110 0.218458240 0.576808660
0.613998260 0.296254750 0.452269500
0.300282840 0.513637090 0.667297350
0.511211490 0.595917650 0.447095410
0.332283940 0.097693940 0.662955470
0.220156110 0.213403160 0.478010520
0.663090440 0.230578250 0.328829080
0.710484340 0.281489140 0.564421430
0.157564880 0.553126340 0.658465750
0.366576370 0.568536880 0.788386820
0.310446610 0.912561900 0.475638880
0.471871900 0.652738350 0.315793180
0.598150920 0.687076320 0.526053630
0.271378840 0.849931600 0.468504380
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)
0.47253934 0.22455685 0.49374498
0.59238120 0.45561748 0.42105545
0.31370803 0.34992548 0.67465575
0.37245764 0.57101447 0.53107147
0.33150311 0.21845824 0.57680866
0.61399826 0.29625475 0.45226950
0.30028284 0.51363709 0.66729735
0.51121149 0.59591765 0.44709541
0.33228394 0.09769394 0.66295547
0.22015611 0.21340316 0.47801052
0.66309044 0.23057825 0.32882908
0.71048434 0.28148914 0.56442143
0.15756488 0.55312634 0.65846575
0.36657637 0.56853688 0.78838682
0.31044661 0.91256190 0.47563888
0.47187190 0.65273835 0.31579318
0.59815092 0.68707632 0.52605363
0.27137884 0.84993160 0.46850438
position of ions in cartesian coordinates (Angst):
4.72539340 2.24556850 4.93744980
5.92381200 4.55617480 4.21055450
3.13708030 3.49925480 6.74655750
3.72457640 5.71014470 5.31071470
3.31503110 2.18458240 5.76808660
6.13998260 2.96254750 4.52269500
3.00282840 5.13637090 6.67297350
5.11211490 5.95917650 4.47095410
3.32283940 0.97693940 6.62955470
2.20156110 2.13403160 4.78010520
6.63090440 2.30578250 3.28829080
7.10484340 2.81489140 5.64421430
1.57564880 5.53126340 6.58465750
3.66576370 5.68536880 7.88386820
3.10446610 9.12561900 4.75638880
4.71871900 6.52738350 3.15793180
5.98150920 6.87076320 5.26053630
2.71378840 8.49931600 4.68504380
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1352
Maximum index for augmentation-charges 4069 (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) : 0.3744697E+03 (-0.1428695E+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 = 1075.84227806
-Hartree energ DENC = -2866.13999594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11038522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00532002
eigenvalues EBANDS = -268.07308983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.46971552 eV
energy without entropy = 374.46439550 energy(sigma->0) = 374.46794218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707126E+03 (-0.3582696E+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 = 1075.84227806
-Hartree energ DENC = -2866.13999594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11038522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00221908
eigenvalues EBANDS = -638.78254025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.75716416 eV
energy without entropy = 3.75494508 energy(sigma->0) = 3.75642447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1005605E+03 (-0.1002411E+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 = 1075.84227806
-Hartree energ DENC = -2866.13999594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11038522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01476283
eigenvalues EBANDS = -739.35555228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.80330412 eV
energy without entropy = -96.81806695 energy(sigma->0) = -96.80822507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4503212E+01 (-0.4490750E+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 = 1075.84227806
-Hartree energ DENC = -2866.13999594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11038522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01744685
eigenvalues EBANDS = -743.86144861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30651643 eV
energy without entropy = -101.32396328 energy(sigma->0) = -101.31233204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8675236E-01 (-0.8670309E-01)
number of electron 49.9999985 magnetization
augmentation part 2.7051916 magnetization
Broyden mixing:
rms(total) = 0.22798E+01 rms(broyden)= 0.22789E+01
rms(prec ) = 0.27832E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -2866.13999594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11038522
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01711001
eigenvalues EBANDS = -743.94786413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.39326879 eV
energy without entropy = -101.41037880 energy(sigma->0) = -101.39897213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8721203E+01 (-0.3098796E+01)
number of electron 49.9999989 magnetization
augmentation part 2.1368572 magnetization
Broyden mixing:
rms(total) = 0.11934E+01 rms(broyden)= 0.11930E+01
rms(prec ) = 0.13262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
1.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -2968.33263202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97280364
PAW double counting = 3167.12094301 -3105.52365277
entropy T*S EENTRO = 0.01970701
eigenvalues EBANDS = -638.40666372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67206559 eV
energy without entropy = -92.69177260 energy(sigma->0) = -92.67863459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8800410E+00 (-0.1736534E+00)
number of electron 49.9999989 magnetization
augmentation part 2.0505777 magnetization
Broyden mixing:
rms(total) = 0.47993E+00 rms(broyden)= 0.47987E+00
rms(prec ) = 0.58333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
1.1143 1.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -2995.02291119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18197184
PAW double counting = 4900.89513798 -4839.43021497
entropy T*S EENTRO = 0.01671545
eigenvalues EBANDS = -612.91015299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79202462 eV
energy without entropy = -91.80874007 energy(sigma->0) = -91.79759644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3774540E+00 (-0.5442625E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0687935 magnetization
Broyden mixing:
rms(total) = 0.16154E+00 rms(broyden)= 0.16153E+00
rms(prec ) = 0.21980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.1958 1.1136 1.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -3010.66867811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49600985
PAW double counting = 5681.64287563 -5620.19298295
entropy T*S EENTRO = 0.01463988
eigenvalues EBANDS = -598.18386416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41457061 eV
energy without entropy = -91.42921049 energy(sigma->0) = -91.41945057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7950506E-01 (-0.1338761E-01)
number of electron 49.9999989 magnetization
augmentation part 2.0717373 magnetization
Broyden mixing:
rms(total) = 0.42048E-01 rms(broyden)= 0.42027E-01
rms(prec ) = 0.84307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5931
2.4477 1.1018 1.1018 1.7211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -3026.23256983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49314483
PAW double counting = 5983.05587961 -5921.65820801
entropy T*S EENTRO = 0.01452322
eigenvalues EBANDS = -583.48526462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33506555 eV
energy without entropy = -91.34958877 energy(sigma->0) = -91.33990663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7721750E-02 (-0.4679395E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0605252 magnetization
Broyden mixing:
rms(total) = 0.30871E-01 rms(broyden)= 0.30859E-01
rms(prec ) = 0.52903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6696
2.5190 2.5190 0.9576 1.1761 1.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -3036.30578809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89108037
PAW double counting = 5996.68838702 -5935.30717500
entropy T*S EENTRO = 0.01502375
eigenvalues EBANDS = -573.78630111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32734380 eV
energy without entropy = -91.34236755 energy(sigma->0) = -91.33235172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.5003855E-02 (-0.1606105E-02)
number of electron 49.9999989 magnetization
augmentation part 2.0690042 magnetization
Broyden mixing:
rms(total) = 0.16218E-01 rms(broyden)= 0.16209E-01
rms(prec ) = 0.30364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6844
2.8497 2.0037 2.0037 0.9413 1.1541 1.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -3037.21393688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77736297
PAW double counting = 5909.95732032 -5848.52537055
entropy T*S EENTRO = 0.01497657
eigenvalues EBANDS = -572.82012934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33234766 eV
energy without entropy = -91.34732423 energy(sigma->0) = -91.33733985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2749393E-02 (-0.3011964E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0689496 magnetization
Broyden mixing:
rms(total) = 0.11576E-01 rms(broyden)= 0.11576E-01
rms(prec ) = 0.19354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8163
3.7317 2.4609 2.2202 1.1723 1.1723 0.9276 1.0291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -3040.23029020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88726045
PAW double counting = 5935.26663486 -5873.83485691
entropy T*S EENTRO = 0.01497696
eigenvalues EBANDS = -569.91625146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33509705 eV
energy without entropy = -91.35007401 energy(sigma->0) = -91.34008937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3714659E-02 (-0.3024171E-03)
number of electron 49.9999989 magnetization
augmentation part 2.0645957 magnetization
Broyden mixing:
rms(total) = 0.60327E-02 rms(broyden)= 0.60259E-02
rms(prec ) = 0.98183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
4.3632 2.5052 2.2344 1.4942 0.9722 1.0151 1.1476 1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -3042.18474989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92236823
PAW double counting = 5942.15362394 -5880.72692906
entropy T*S EENTRO = 0.01508717
eigenvalues EBANDS = -567.99564137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33881171 eV
energy without entropy = -91.35389888 energy(sigma->0) = -91.34384077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3096601E-02 (-0.9754112E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0666094 magnetization
Broyden mixing:
rms(total) = 0.27848E-02 rms(broyden)= 0.27818E-02
rms(prec ) = 0.49412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9693
5.7147 2.7191 2.3347 1.7491 1.0994 1.0994 0.9302 1.0384 1.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -3042.24101232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89988899
PAW double counting = 5937.55352149 -5876.12214085
entropy T*S EENTRO = 0.01510468
eigenvalues EBANDS = -567.92469955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34190831 eV
energy without entropy = -91.35701299 energy(sigma->0) = -91.34694320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1388618E-02 (-0.1785443E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0661632 magnetization
Broyden mixing:
rms(total) = 0.17272E-02 rms(broyden)= 0.17268E-02
rms(prec ) = 0.30682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9638
6.1471 2.7816 2.1517 2.1517 0.9513 0.9513 1.1588 1.1588 1.0927 1.0927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -3042.50963274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90760247
PAW double counting = 5940.34722099 -5878.91870945
entropy T*S EENTRO = 0.01510795
eigenvalues EBANDS = -567.66231541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34329693 eV
energy without entropy = -91.35840488 energy(sigma->0) = -91.34833291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1091831E-02 (-0.1385788E-04)
number of electron 49.9999989 magnetization
augmentation part 2.0664416 magnetization
Broyden mixing:
rms(total) = 0.10074E-02 rms(broyden)= 0.10064E-02
rms(prec ) = 0.17408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0546
6.9363 3.3561 2.5817 1.9838 1.4786 1.1543 1.1543 0.9424 0.9424 1.0355
1.0355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -3042.42039351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89890998
PAW double counting = 5936.63915705 -5875.20911646
entropy T*S EENTRO = 0.01508105
eigenvalues EBANDS = -567.74545612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34438876 eV
energy without entropy = -91.35946981 energy(sigma->0) = -91.34941577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4000877E-03 (-0.3356158E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0663133 magnetization
Broyden mixing:
rms(total) = 0.96264E-03 rms(broyden)= 0.96251E-03
rms(prec ) = 0.13106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0453
7.1656 3.5322 2.5805 2.1410 1.7766 1.1482 1.1482 0.9265 0.9660 0.9660
1.0963 1.0963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -3042.46527946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90172692
PAW double counting = 5938.37670795 -5876.94735139
entropy T*S EENTRO = 0.01508592
eigenvalues EBANDS = -567.70310804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34478885 eV
energy without entropy = -91.35987476 energy(sigma->0) = -91.34981748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.1727598E-03 (-0.2365131E-05)
number of electron 49.9999989 magnetization
augmentation part 2.0662509 magnetization
Broyden mixing:
rms(total) = 0.39255E-03 rms(broyden)= 0.39197E-03
rms(prec ) = 0.55559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1171
7.4861 4.3143 2.5745 2.5745 1.7738 1.1398 1.1398 1.1606 1.1606 1.2808
0.9773 0.9773 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -3042.42985498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90008465
PAW double counting = 5937.20525469 -5875.77568451
entropy T*S EENTRO = 0.01509951
eigenvalues EBANDS = -567.73729021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34496161 eV
energy without entropy = -91.36006111 energy(sigma->0) = -91.34999477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.7854366E-04 (-0.8464576E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0662371 magnetization
Broyden mixing:
rms(total) = 0.33109E-03 rms(broyden)= 0.33100E-03
rms(prec ) = 0.43368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0898
7.7122 4.4754 2.6578 2.4670 1.9187 1.1520 1.1520 1.4816 1.1511 1.1511
0.9539 0.9539 1.0155 1.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -3042.41439284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89943844
PAW double counting = 5937.23422134 -5875.80463558
entropy T*S EENTRO = 0.01509798
eigenvalues EBANDS = -567.75219876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34504015 eV
energy without entropy = -91.36013813 energy(sigma->0) = -91.35007281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1874287E-04 (-0.2766241E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0661699 magnetization
Broyden mixing:
rms(total) = 0.15346E-03 rms(broyden)= 0.15332E-03
rms(prec ) = 0.21339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0901
7.7788 4.6614 2.5949 2.5949 1.9290 1.5700 1.5700 1.1945 1.1945 1.1687
1.1687 1.0511 0.9388 0.9682 0.9682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -3042.43066001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90048291
PAW double counting = 5937.78845636 -5876.35909842
entropy T*S EENTRO = 0.01509525
eigenvalues EBANDS = -567.73676423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34505889 eV
energy without entropy = -91.36015414 energy(sigma->0) = -91.35009064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.1292410E-04 (-0.2536661E-06)
number of electron 49.9999989 magnetization
augmentation part 2.0661423 magnetization
Broyden mixing:
rms(total) = 0.18572E-03 rms(broyden)= 0.18560E-03
rms(prec ) = 0.23822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0903
7.9668 5.0536 3.0712 2.6463 2.0915 1.9446 1.1900 1.1900 1.1761 1.1761
1.1553 1.1553 0.9320 0.9320 0.8818 0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -3042.43274823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90058514
PAW double counting = 5937.59241493 -5876.16308391
entropy T*S EENTRO = 0.01509179
eigenvalues EBANDS = -567.73476080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34507182 eV
energy without entropy = -91.36016361 energy(sigma->0) = -91.35010241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1808021E-05 (-0.6349232E-07)
number of electron 49.9999989 magnetization
augmentation part 2.0661423 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.84227806
-Hartree energ DENC = -3042.42959296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90039165
PAW double counting = 5937.55294064 -5876.12356922
entropy T*S EENTRO = 0.01509236
eigenvalues EBANDS = -567.73776535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34507362 eV
energy without entropy = -91.36016598 energy(sigma->0) = -91.35010441
--------------------------------------------------------------------------------------------------------
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 -79.7328 2 -79.7407 3 -79.7253 4 -79.7475 5 -93.1460
6 -93.1434 7 -93.1613 8 -93.1498 9 -39.6892 10 -39.6409
11 -39.6785 12 -39.6543 13 -39.7132 14 -39.7272 15 -40.5059
16 -39.6850 17 -39.6716 18 -40.5023
E-fermi : -5.7089 XC(G=0): -2.5988 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3470 2.00000
2 -23.8258 2.00000
3 -23.8093 2.00000
4 -23.2703 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.773 20.582 0.040 0.026 -0.000 -0.051 -0.033 0.000
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-0.021 0.026 0.011 -10.255 0.061 -0.014 12.668 -0.082
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total augmentation occupancy for first ion, spin component: 1
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-0.000 -0.000 0.051 -0.083 0.430 0.015 -0.023 0.082
------------------------ 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 265.26023 1192.05035 -381.47035 -34.81168 -52.83742 -712.58517
Hartree 930.92355 1648.98041 462.51781 -31.54929 -37.71104 -463.21462
E(xc) -204.59097 -204.08052 -205.02148 0.08993 -0.02105 -0.60198
Local -1771.67494 -3398.37576 -673.92754 69.65153 89.57584 1152.59103
n-local 14.60087 13.92405 15.49688 -0.79716 0.14026 0.97368
augment 7.55521 7.02670 8.03457 0.02216 0.02899 0.74503
Kinetic 747.90708 730.65632 763.97643 -2.32314 0.75419 21.81649
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4859193 -2.2853968 -2.8606312 0.2823516 -0.0702419 -0.2755519
in kB -3.9828836 -3.6616110 -4.5832384 0.4523773 -0.1125400 -0.4414831
external PRESSURE = -4.0759110 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
-----------------------------------------------------------------------------------------------
-.301E+02 0.177E+03 0.633E+02 0.301E+02 -.190E+03 -.718E+02 -.354E-02 0.130E+02 0.844E+01 0.733E-04 -.222E-03 -.981E-04
-.165E+03 -.538E+02 0.123E+03 0.177E+03 0.577E+02 -.135E+03 -.115E+02 -.381E+01 0.115E+02 0.297E-03 0.192E-03 -.425E-03
0.968E+02 0.603E+02 -.191E+03 -.974E+02 -.669E+02 0.211E+03 0.579E+00 0.652E+01 -.204E+02 -.184E-03 0.749E-04 0.223E-03
0.977E+02 -.147E+03 0.364E+02 -.111E+03 0.154E+03 -.466E+02 0.134E+02 -.664E+01 0.103E+02 -.154E-03 0.207E-03 -.257E-04
0.112E+03 0.141E+03 -.116E+02 -.114E+03 -.143E+03 0.113E+02 0.244E+01 0.261E+01 0.391E+00 -.142E-03 -.123E-03 0.774E-04
-.163E+03 0.894E+02 0.378E+02 0.166E+03 -.912E+02 -.378E+02 -.311E+01 0.167E+01 0.494E-01 0.377E-04 0.904E-03 -.266E-03
0.997E+02 -.983E+02 -.132E+03 -.101E+03 0.100E+03 0.135E+03 0.145E+01 -.186E+01 -.221E+01 0.887E-04 0.233E-03 -.969E-04
-.652E+02 -.156E+03 0.719E+02 0.660E+02 0.159E+03 -.726E+02 -.780E+00 -.326E+01 0.663E+00 0.214E-03 -.692E-03 -.933E-04
0.917E+01 0.415E+02 -.297E+02 -.914E+01 -.441E+02 0.316E+02 -.128E-01 0.262E+01 -.187E+01 -.166E-04 -.572E-04 0.337E-04
0.439E+02 0.159E+02 0.289E+02 -.463E+02 -.160E+02 -.310E+02 0.236E+01 0.121E+00 0.210E+01 -.268E-04 -.829E-05 -.358E-05
-.279E+02 0.260E+02 0.406E+02 0.290E+02 -.274E+02 -.434E+02 -.106E+01 0.143E+01 0.269E+01 0.182E-05 0.241E-04 -.441E-04
-.435E+02 0.134E+02 -.292E+02 0.456E+02 -.137E+02 0.316E+02 -.206E+01 0.321E+00 -.239E+01 0.211E-04 0.416E-04 0.158E-04
0.496E+02 -.193E+02 -.103E+02 -.527E+02 0.202E+02 0.101E+02 0.309E+01 -.864E+00 0.204E+00 0.566E-05 0.951E-05 0.268E-04
-.909E+01 -.243E+02 -.485E+02 0.105E+02 0.255E+02 0.511E+02 -.142E+01 -.117E+01 -.261E+01 0.745E-05 0.324E-04 0.364E-04
-.124E+01 -.148E+02 0.431E+01 0.414E+01 0.195E+02 -.379E+01 -.272E+01 -.436E+01 -.495E+00 0.207E-04 -.253E-04 0.150E-04
0.486E+01 -.281E+02 0.467E+02 -.568E+01 0.294E+02 -.495E+02 0.870E+00 -.123E+01 0.285E+01 0.200E-04 -.131E-04 -.245E-04
-.339E+02 -.380E+02 -.166E+02 0.358E+02 0.400E+02 0.183E+02 -.185E+01 -.195E+01 -.170E+01 -.214E-04 -.147E-04 -.944E-05
0.233E+02 0.865E+01 0.845E+01 -.262E+02 -.133E+02 -.899E+01 0.274E+01 0.438E+01 0.500E+00 0.497E-04 0.100E-04 0.209E-04
-----------------------------------------------------------------------------------------------
-.241E+01 -.751E+01 -.804E+01 -.103E-12 -.338E-13 0.480E-13 0.238E+01 0.748E+01 0.803E+01 0.292E-03 0.573E-03 -.638E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72539 2.24557 4.93745 0.000887 -0.030688 -0.007845
5.92381 4.55617 4.21055 -0.033310 0.095358 -0.002796
3.13708 3.49925 6.74656 0.012065 -0.080217 -0.048894
3.72458 5.71014 5.31071 -0.075976 -0.072124 0.079340
3.31503 2.18458 5.76809 -0.086584 -0.005554 0.037986
6.13998 2.96255 4.52269 -0.017460 -0.071990 -0.008947
3.00283 5.13637 6.67297 0.008388 0.046596 -0.068298
5.11211 5.95918 4.47095 0.025253 0.018354 -0.027914
3.32284 0.97694 6.62955 0.018500 0.009353 0.056003
2.20156 2.13403 4.78011 0.002221 0.023878 -0.002616
6.63090 2.30578 3.28829 0.025303 -0.003592 -0.050938
7.10484 2.81489 5.64421 0.037769 0.015391 0.041286
1.57565 5.53126 6.58466 -0.060891 -0.018948 0.038650
3.66576 5.68537 7.88387 0.019912 0.028764 0.028013
3.10447 9.12562 4.75639 0.176012 0.274673 0.025640
4.71872 6.52738 3.15793 0.054379 0.020034 -0.023190
5.98151 6.87076 5.26054 0.069676 0.035620 -0.024687
2.71379 8.49932 4.68504 -0.176145 -0.284909 -0.040792
-----------------------------------------------------------------------------------
total drift: -0.030412 -0.028947 -0.013683
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3450736246 eV
energy without entropy= -91.3601659845 energy(sigma->0) = -91.35010441
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.005 4.220
2 1.234 2.980 0.005 4.219
3 1.238 2.969 0.005 4.212
4 1.236 2.976 0.005 4.217
5 0.672 0.957 0.307 1.936
6 0.671 0.959 0.311 1.942
7 0.674 0.959 0.306 1.938
8 0.673 0.957 0.309 1.939
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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): 156.725
User time (sec): 155.881
System time (sec): 0.844
Elapsed time (sec): 156.866
Maximum memory used (kb): 894980.
Average memory used (kb): N/A
Minor page faults: 160056
Major page faults: 0
Voluntary context switches: 3564