./iterations/neb0_image02_iter254_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 08:21:42
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 0.458 0.266 0.490- 6 1.63 5 1.64
2 0.532 0.493 0.366- 6 1.64 8 1.65
3 0.311 0.356 0.700- 5 1.64 7 1.65
4 0.258 0.609 0.607- 18 0.96 7 1.66
5 0.327 0.240 0.584- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.584 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.243 0.502 0.733- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.562 0.654 0.356- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.345 0.110 0.654- 5 1.48
10 0.205 0.239 0.498- 5 1.49
11 0.642 0.268 0.318- 6 1.48
12 0.682 0.377 0.536- 6 1.49
13 0.097 0.486 0.749- 7 1.48
14 0.311 0.554 0.855- 7 1.49
15 0.437 0.721 0.310- 8 1.49
16 0.674 0.681 0.262- 8 1.49
17 0.602 0.708 0.491- 8 1.50
18 0.340 0.657 0.595- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.457844630 0.265860900 0.489753640
0.532244410 0.492705030 0.365742340
0.311353730 0.355684880 0.700319170
0.257898780 0.609131930 0.606815270
0.326615130 0.239992680 0.584420990
0.583647640 0.349453310 0.427857460
0.243379530 0.502193670 0.732579130
0.561964380 0.654398940 0.356430100
0.345182810 0.110148500 0.653918270
0.205465880 0.239011570 0.497949560
0.641609150 0.268299410 0.317843730
0.682178670 0.377156930 0.536175990
0.096987280 0.486235380 0.748910440
0.310846630 0.554342950 0.854544270
0.436934020 0.721404350 0.310480500
0.674029210 0.681335720 0.261773840
0.601547270 0.708092710 0.490796690
0.340357180 0.657069280 0.594746500
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)
0.45784463 0.26586090 0.48975364
0.53224441 0.49270503 0.36574234
0.31135373 0.35568488 0.70031917
0.25789878 0.60913193 0.60681527
0.32661513 0.23999268 0.58442099
0.58364764 0.34945331 0.42785746
0.24337953 0.50219367 0.73257913
0.56196438 0.65439894 0.35643010
0.34518281 0.11014850 0.65391827
0.20546588 0.23901157 0.49794956
0.64160915 0.26829941 0.31784373
0.68217867 0.37715693 0.53617599
0.09698728 0.48623538 0.74891044
0.31084663 0.55434295 0.85454427
0.43693402 0.72140435 0.31048050
0.67402921 0.68133572 0.26177384
0.60154727 0.70809271 0.49079669
0.34035718 0.65706928 0.59474650
position of ions in cartesian coordinates (Angst):
4.57844630 2.65860900 4.89753640
5.32244410 4.92705030 3.65742340
3.11353730 3.55684880 7.00319170
2.57898780 6.09131930 6.06815270
3.26615130 2.39992680 5.84420990
5.83647640 3.49453310 4.27857460
2.43379530 5.02193670 7.32579130
5.61964380 6.54398940 3.56430100
3.45182810 1.10148500 6.53918270
2.05465880 2.39011570 4.97949560
6.41609150 2.68299410 3.17843730
6.82178670 3.77156930 5.36175990
0.96987280 4.86235380 7.48910440
3.10846630 5.54342950 8.54544270
4.36934020 7.21404350 3.10480500
6.74029210 6.81335720 2.61773840
6.01547270 7.08092710 4.90796690
3.40357180 6.57069280 5.94746500
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4062 (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) : 0.3662855E+03 (-0.1429927E+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 = 835.17286529
-Hartree energ DENC = -2629.35701808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82435908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00471043
eigenvalues EBANDS = -272.07479570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.28551815 eV
energy without entropy = 366.29022858 energy(sigma->0) = 366.28708829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3655493E+03 (-0.3549180E+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 = 835.17286529
-Hartree energ DENC = -2629.35701808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82435908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00226622
eigenvalues EBANDS = -637.63111876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.73617174 eV
energy without entropy = 0.73390552 energy(sigma->0) = 0.73541633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.9633792E+02 (-0.9600929E+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 = 835.17286529
-Hartree energ DENC = -2629.35701808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82435908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02200696
eigenvalues EBANDS = -733.98877480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60174356 eV
energy without entropy = -95.62375052 energy(sigma->0) = -95.60907921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4656496E+01 (-0.4646634E+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 = 835.17286529
-Hartree energ DENC = -2629.35701808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82435908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02803141
eigenvalues EBANDS = -738.65129516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25823947 eV
energy without entropy = -100.28627088 energy(sigma->0) = -100.26758327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9352200E-01 (-0.9349119E-01)
number of electron 50.0000010 magnetization
augmentation part 2.6733156 magnetization
Broyden mixing:
rms(total) = 0.22230E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27351E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2629.35701808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82435908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02772750
eigenvalues EBANDS = -738.74451324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35176146 eV
energy without entropy = -100.37948897 energy(sigma->0) = -100.36100396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8677525E+01 (-0.3100884E+01)
number of electron 50.0000008 magnetization
augmentation part 2.1101969 magnetization
Broyden mixing:
rms(total) = 0.11728E+01 rms(broyden)= 0.11724E+01
rms(prec ) = 0.13056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
1.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2732.62394407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61588567
PAW double counting = 3104.88621119 -3043.30398562
entropy T*S EENTRO = 0.02466993
eigenvalues EBANDS = -632.08108959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67423602 eV
energy without entropy = -91.69890595 energy(sigma->0) = -91.68245933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8221243E+00 (-0.1812505E+00)
number of electron 50.0000007 magnetization
augmentation part 2.0222402 magnetization
Broyden mixing:
rms(total) = 0.48490E+00 rms(broyden)= 0.48483E+00
rms(prec ) = 0.59087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
1.1421 1.3742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2758.87782743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71798032
PAW double counting = 4736.51228980 -4675.04005529
entropy T*S EENTRO = 0.02255369
eigenvalues EBANDS = -606.99506927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85211169 eV
energy without entropy = -90.87466538 energy(sigma->0) = -90.85962959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3802829E+00 (-0.5531940E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0453633 magnetization
Broyden mixing:
rms(total) = 0.16957E+00 rms(broyden)= 0.16956E+00
rms(prec ) = 0.22951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.1974 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2773.65894440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95264283
PAW double counting = 5445.47354750 -5384.00172317
entropy T*S EENTRO = 0.02205028
eigenvalues EBANDS = -593.06741829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47182876 eV
energy without entropy = -90.49387904 energy(sigma->0) = -90.47917886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8446600E-01 (-0.1343750E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0489175 magnetization
Broyden mixing:
rms(total) = 0.42627E-01 rms(broyden)= 0.42604E-01
rms(prec ) = 0.83769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
2.4157 1.1070 1.1070 1.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2789.54919905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98913171
PAW double counting = 5754.43337269 -5693.01681294
entropy T*S EENTRO = 0.02187762
eigenvalues EBANDS = -578.07374927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38736277 eV
energy without entropy = -90.40924038 energy(sigma->0) = -90.39465530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4332167E-02 (-0.4860989E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0381872 magnetization
Broyden mixing:
rms(total) = 0.32924E-01 rms(broyden)= 0.32909E-01
rms(prec ) = 0.54256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
2.2469 2.2469 0.9222 1.1260 1.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2798.33245496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36977037
PAW double counting = 5795.83889795 -5734.43791530
entropy T*S EENTRO = 0.02156199
eigenvalues EBANDS = -569.65090713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38303060 eV
energy without entropy = -90.40459259 energy(sigma->0) = -90.39021793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3950718E-02 (-0.8146285E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0417386 magnetization
Broyden mixing:
rms(total) = 0.11348E-01 rms(broyden)= 0.11345E-01
rms(prec ) = 0.30433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5396
2.6379 2.1004 1.0610 1.0610 1.1887 1.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2798.68408739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28570431
PAW double counting = 5736.89794683 -5675.46141461
entropy T*S EENTRO = 0.02148005
eigenvalues EBANDS = -569.25462699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38698132 eV
energy without entropy = -90.40846137 energy(sigma->0) = -90.39414133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2917006E-02 (-0.6173835E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0450342 magnetization
Broyden mixing:
rms(total) = 0.13406E-01 rms(broyden)= 0.13399E-01
rms(prec ) = 0.23728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
2.6475 2.6475 1.1544 1.1544 0.9848 1.0094 1.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2801.11319106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36208232
PAW double counting = 5738.88045324 -5677.43378374
entropy T*S EENTRO = 0.02124191
eigenvalues EBANDS = -566.91471746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38989832 eV
energy without entropy = -90.41114023 energy(sigma->0) = -90.39697896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2622694E-02 (-0.1854836E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0428969 magnetization
Broyden mixing:
rms(total) = 0.81712E-02 rms(broyden)= 0.81689E-02
rms(prec ) = 0.14962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6355
3.3224 2.4852 2.0798 0.9382 1.0842 1.0842 1.0450 1.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2802.19922220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36401752
PAW double counting = 5724.85051391 -5663.40149427
entropy T*S EENTRO = 0.02120905
eigenvalues EBANDS = -565.83556152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39252102 eV
energy without entropy = -90.41373007 energy(sigma->0) = -90.39959070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3085682E-02 (-0.1290252E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0416020 magnetization
Broyden mixing:
rms(total) = 0.70250E-02 rms(broyden)= 0.70229E-02
rms(prec ) = 0.10199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7004
4.2232 2.4511 2.4511 1.1723 1.1723 1.0745 0.8961 0.9316 0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2803.69362500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40773438
PAW double counting = 5736.94614725 -5675.49703084
entropy T*S EENTRO = 0.02110263
eigenvalues EBANDS = -564.38795159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39560670 eV
energy without entropy = -90.41670932 energy(sigma->0) = -90.40264091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1814730E-02 (-0.3027870E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0409326 magnetization
Broyden mixing:
rms(total) = 0.51833E-02 rms(broyden)= 0.51827E-02
rms(prec ) = 0.73800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7984
5.2368 2.6797 2.3623 1.5327 1.0532 1.0532 1.0965 1.0965 0.9365 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2804.17772689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41786052
PAW double counting = 5737.10004064 -5675.65281351
entropy T*S EENTRO = 0.02103476
eigenvalues EBANDS = -563.91383343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39742143 eV
energy without entropy = -90.41845619 energy(sigma->0) = -90.40443301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1367918E-02 (-0.9542522E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0431844 magnetization
Broyden mixing:
rms(total) = 0.37756E-02 rms(broyden)= 0.37700E-02
rms(prec ) = 0.51670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8374
5.9253 2.7817 2.5410 1.7827 1.0321 1.0321 1.1429 1.1429 0.9478 0.9478
0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2804.01621452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39740942
PAW double counting = 5729.57096765 -5668.11935731
entropy T*S EENTRO = 0.02103486
eigenvalues EBANDS = -564.06064592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39878935 eV
energy without entropy = -90.41982421 energy(sigma->0) = -90.40580097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5947772E-03 (-0.1386666E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0428537 magnetization
Broyden mixing:
rms(total) = 0.23914E-02 rms(broyden)= 0.23912E-02
rms(prec ) = 0.30085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8003
6.1098 2.8522 2.3561 2.0191 1.0540 1.0540 1.1660 1.1660 0.9934 0.9934
0.9438 0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2804.09971198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39941810
PAW double counting = 5732.30290113 -5670.85295112
entropy T*S EENTRO = 0.02106092
eigenvalues EBANDS = -563.97811767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39938412 eV
energy without entropy = -90.42044505 energy(sigma->0) = -90.40640443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2366197E-03 (-0.6838651E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0426261 magnetization
Broyden mixing:
rms(total) = 0.82904E-03 rms(broyden)= 0.82779E-03
rms(prec ) = 0.12594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9326
7.0462 3.4607 2.5038 2.3105 1.4616 1.0746 1.0746 1.1630 1.1630 1.0373
1.0373 0.8960 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2804.07055924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39718183
PAW double counting = 5733.17168739 -5671.72161358
entropy T*S EENTRO = 0.02104113
eigenvalues EBANDS = -564.00537475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39962074 eV
energy without entropy = -90.42066187 energy(sigma->0) = -90.40663445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 577
total energy-change (2. order) :-0.2259056E-03 (-0.3370793E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0423567 magnetization
Broyden mixing:
rms(total) = 0.44811E-03 rms(broyden)= 0.44727E-03
rms(prec ) = 0.63820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9105
7.1942 3.9378 2.5930 2.2380 1.6343 1.0660 1.0660 1.0866 1.0866 1.1066
1.1066 0.9528 0.8682 0.8096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2804.09059753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39827938
PAW double counting = 5735.30155490 -5673.85185988
entropy T*S EENTRO = 0.02102105
eigenvalues EBANDS = -563.98626105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39984665 eV
energy without entropy = -90.42086769 energy(sigma->0) = -90.40685366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3328253E-04 (-0.2780790E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0423390 magnetization
Broyden mixing:
rms(total) = 0.41773E-03 rms(broyden)= 0.41767E-03
rms(prec ) = 0.55458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9552
7.4818 4.1257 2.4665 2.4665 1.7256 1.0838 1.0838 1.5285 1.2288 1.2288
1.1174 1.1174 0.9294 0.8721 0.8721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2804.08442400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39798050
PAW double counting = 5735.08875745 -5673.63895693
entropy T*S EENTRO = 0.02103357
eigenvalues EBANDS = -563.99228700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39987993 eV
energy without entropy = -90.42091350 energy(sigma->0) = -90.40689112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.5333994E-04 (-0.1092065E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0423921 magnetization
Broyden mixing:
rms(total) = 0.37388E-03 rms(broyden)= 0.37366E-03
rms(prec ) = 0.48384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9515
7.6793 4.4662 2.7272 2.7272 2.0858 1.5174 1.0720 1.0720 1.0726 1.0726
1.1072 1.1072 0.8836 0.8836 0.9141 0.8358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2804.06741554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39744869
PAW double counting = 5733.93972572 -5672.48968445
entropy T*S EENTRO = 0.02105146
eigenvalues EBANDS = -564.00907564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39993327 eV
energy without entropy = -90.42098473 energy(sigma->0) = -90.40695042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5193358E-05 (-0.2329954E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0423921 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.17286529
-Hartree energ DENC = -2804.06969412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39763326
PAW double counting = 5733.97127449 -5672.52122630
entropy T*S EENTRO = 0.02103918
eigenvalues EBANDS = -564.00698145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39993846 eV
energy without entropy = -90.42097764 energy(sigma->0) = -90.40695152
--------------------------------------------------------------------------------------------------------
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 -79.7503 2 -79.7114 3 -79.6262 4 -79.6228 5 -93.1196
6 -93.1429 7 -92.9447 8 -92.8547 9 -39.6723 10 -39.6517
11 -39.6736 12 -39.6745 13 -39.5689 14 -39.6059 15 -39.8279
16 -39.7910 17 -39.8311 18 -44.0733
E-fermi : -5.8299 XC(G=0): -2.6745 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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
13.692 -16.778 -0.029 -0.016 0.002 0.036 0.020 -0.002
-16.778 20.588 0.037 0.020 -0.002 -0.047 -0.025 0.003
-0.029 0.037 -10.258 0.026 -0.048 12.673 -0.035 0.064
-0.016 0.020 0.026 -10.274 0.070 -0.035 12.694 -0.093
0.002 -0.002 -0.048 0.070 -10.345 0.064 -0.093 12.788
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0.020 -0.025 -0.035 12.694 -0.093 0.048 -15.603 0.125
-0.002 0.003 0.064 -0.093 12.788 -0.086 0.125 -15.731
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.101 0.053 -0.005 0.040 0.022 -0.002
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0.101 0.093 2.279 -0.053 0.098 0.282 -0.036 0.065
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-0.002 -0.001 0.065 -0.096 0.399 0.019 -0.027 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -0.07213 836.37756 -1.13464 12.44789 -168.58977 -604.34881
Hartree 739.36149 1291.10700 773.60331 -25.35332 -97.63667 -427.01165
E(xc) -204.19594 -203.60438 -204.37928 0.17957 -0.19376 -0.34155
Local -1315.14441 -2685.19569 -1364.58166 25.13560 257.39044 1015.70272
n-local 16.90363 16.54806 16.09622 0.24312 -0.16344 -0.27290
augment 6.99416 6.68707 8.04383 -0.71307 0.42628 0.61831
Kinetic 745.93435 727.81451 761.72972 -11.77795 8.70791 15.44648
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6857989 -2.7328137 -3.0894527 0.1618393 -0.0590128 -0.2073957
in kB -4.3031261 -4.3784521 -4.9498511 0.2592953 -0.0945489 -0.3322847
external PRESSURE = -4.5438098 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.153E+03 0.533E+02 0.360E+02 -.165E+03 -.597E+02 -.752E+00 0.118E+02 0.642E+01 0.113E-03 0.180E-04 0.604E-03
-.126E+02 -.424E+02 0.124E+03 -.339E+01 0.381E+02 -.134E+03 0.160E+02 0.415E+01 0.106E+02 0.298E-03 0.679E-04 -.136E-03
0.166E+02 0.726E+02 -.162E+03 -.651E+01 -.783E+02 0.179E+03 -.101E+02 0.570E+01 -.166E+02 0.907E-04 -.694E-03 0.761E-03
0.109E+03 -.149E+03 0.505E+02 -.142E+03 0.149E+03 -.696E+02 0.329E+02 -.793E+00 0.192E+02 -.448E-03 0.676E-03 0.118E-04
0.913E+02 0.145E+03 0.455E+00 -.941E+02 -.148E+03 -.559E+00 0.280E+01 0.273E+01 0.152E+00 -.126E-02 0.466E-04 0.174E-02
-.155E+03 0.637E+02 0.309E+02 0.159E+03 -.645E+02 -.308E+02 -.384E+01 0.913E+00 -.148E+00 0.114E-02 0.924E-03 -.471E-03
0.850E+02 -.480E+02 -.140E+03 -.867E+02 0.498E+02 0.142E+03 0.172E+01 -.163E+01 -.230E+01 0.269E-03 -.377E-03 -.315E-03
-.473E+02 -.142E+03 0.447E+02 0.480E+02 0.145E+03 -.449E+02 -.650E+00 -.297E+01 0.171E+00 -.118E-03 -.143E-03 0.866E-04
0.222E+01 0.457E+02 -.218E+02 -.180E+01 -.486E+02 0.233E+02 -.394E+00 0.279E+01 -.151E+01 -.990E-04 -.816E-04 0.139E-03
0.439E+02 0.174E+02 0.260E+02 -.465E+02 -.174E+02 -.279E+02 0.257E+01 0.241E-01 0.184E+01 -.114E-03 -.476E-04 0.131E-03
-.292E+02 0.289E+02 0.350E+02 0.304E+02 -.307E+02 -.374E+02 -.124E+01 0.175E+01 0.238E+01 0.831E-04 -.493E-04 -.607E-04
-.437E+02 0.325E+00 -.274E+02 0.458E+02 0.231E+00 0.297E+02 -.208E+01 -.573E+00 -.229E+01 0.952E-04 0.115E-04 0.576E-04
0.486E+02 -.257E+00 -.183E+02 -.518E+02 -.101E+00 0.187E+02 0.319E+01 0.328E+00 -.344E+00 -.572E-04 -.310E-04 0.798E-05
-.965E+01 -.197E+02 -.446E+02 0.111E+02 0.207E+02 0.472E+02 -.142E+01 -.110E+01 -.260E+01 0.299E-04 0.244E-04 0.349E-04
0.234E+02 -.292E+02 0.214E+02 -.260E+02 0.306E+02 -.224E+02 0.263E+01 -.139E+01 0.977E+00 0.637E-05 0.538E-04 0.196E-04
-.311E+02 -.185E+02 0.274E+02 0.334E+02 0.191E+02 -.294E+02 -.235E+01 -.565E+00 0.197E+01 -.966E-05 0.486E-04 -.167E-04
-.204E+02 -.281E+02 -.251E+02 0.212E+02 0.292E+02 0.278E+02 -.854E+00 -.110E+01 -.269E+01 -.335E-04 0.541E-04 0.427E-04
-.665E+02 -.658E+02 0.894E+01 0.741E+02 0.704E+02 -.102E+02 -.723E+01 -.441E+01 0.127E+01 -.322E-03 -.866E-04 0.794E-04
-----------------------------------------------------------------------------------------------
-.309E+02 -.157E+02 -.166E+02 -.853E-13 0.284E-13 0.462E-13 0.309E+02 0.157E+02 0.166E+02 -.337E-03 0.415E-03 0.272E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57845 2.65861 4.89754 -0.085373 -0.051754 0.027595
5.32244 4.92705 3.65742 0.017034 -0.078526 0.018145
3.11354 3.55685 7.00319 0.073075 -0.035075 -0.078801
2.57899 6.09132 6.06815 -0.365667 -0.250102 0.100984
3.26615 2.39993 5.84421 -0.004910 0.050277 0.049802
5.83648 3.49453 4.27857 0.019690 0.073714 -0.038199
2.43380 5.02194 7.32579 -0.041160 0.143551 -0.076079
5.61964 6.54399 3.56430 0.046205 0.050329 -0.002248
3.45183 1.10149 6.53918 0.023843 -0.031916 0.005886
2.05466 2.39012 4.97950 -0.006728 0.001652 -0.034100
6.41609 2.68299 3.17844 0.009634 -0.012102 0.008857
6.82179 3.77157 5.36176 0.032582 -0.017689 0.016021
0.96987 4.86235 7.48910 -0.050760 -0.030719 0.038973
3.10847 5.54343 8.54544 0.009125 -0.024143 0.017069
4.36934 7.21404 3.10480 0.036208 0.006913 0.007779
6.74029 6.81336 2.61774 -0.029258 0.016628 -0.036250
6.01547 7.08093 4.90797 -0.077230 -0.024501 -0.000894
3.40357 6.57069 5.94746 0.393691 0.213463 -0.024541
-----------------------------------------------------------------------------------
total drift: 0.010326 0.002138 -0.002349
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3999384637 eV
energy without entropy= -90.4209776400 energy(sigma->0) = -90.40695152
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.222
2 1.235 2.972 0.005 4.212
3 1.238 2.970 0.005 4.212
4 1.245 2.949 0.011 4.205
5 0.670 0.957 0.308 1.935
6 0.670 0.960 0.311 1.941
7 0.676 0.962 0.298 1.936
8 0.687 0.980 0.204 1.870
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 155.862
User time (sec): 155.086
System time (sec): 0.776
Elapsed time (sec): 155.966
Maximum memory used (kb): 890484.
Average memory used (kb): N/A
Minor page faults: 156757
Major page faults: 0
Voluntary context switches: 2086