./iterations/neb0_image02_iter239_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 07:39:27
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 0.264 0.491- 6 1.64 5 1.64
2 0.530 0.492 0.366- 6 1.64 8 1.65
3 0.312 0.355 0.701- 5 1.65 7 1.65
4 0.260 0.608 0.605- 18 0.98 7 1.65
5 0.327 0.239 0.586- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.583 0.349 0.428- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.244 0.503 0.732- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.561 0.654 0.356- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.345 0.109 0.655- 5 1.49
10 0.206 0.240 0.498- 5 1.49
11 0.641 0.269 0.318- 6 1.49
12 0.683 0.378 0.535- 6 1.49
13 0.097 0.487 0.748- 7 1.49
14 0.311 0.554 0.855- 7 1.49
15 0.437 0.722 0.310- 8 1.49
16 0.674 0.680 0.262- 8 1.49
17 0.600 0.708 0.491- 8 1.50
18 0.341 0.661 0.594- 4 0.98
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)
0.458348610 0.264195470 0.491094650
0.530331330 0.492238060 0.366174590
0.311995300 0.355351180 0.701446370
0.259655500 0.607633580 0.605497850
0.326743830 0.239270460 0.585674780
0.583190160 0.349310250 0.427973930
0.244047870 0.502863760 0.731704660
0.561352580 0.653778860 0.356274330
0.344745620 0.108959250 0.655480160
0.206051910 0.239595020 0.497783130
0.641482460 0.268622420 0.317635380
0.682768310 0.378376900 0.535283300
0.097107310 0.486930910 0.747554590
0.310831800 0.554387360 0.854527850
0.437165990 0.721577940 0.309681210
0.673989090 0.680319030 0.261968780
0.599520520 0.707873870 0.490938420
0.340758080 0.661233790 0.594363980
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)
0.45834861 0.26419547 0.49109465
0.53033133 0.49223806 0.36617459
0.31199530 0.35535118 0.70144637
0.25965550 0.60763358 0.60549785
0.32674383 0.23927046 0.58567478
0.58319016 0.34931025 0.42797393
0.24404787 0.50286376 0.73170466
0.56135258 0.65377886 0.35627433
0.34474562 0.10895925 0.65548016
0.20605191 0.23959502 0.49778313
0.64148246 0.26862242 0.31763538
0.68276831 0.37837690 0.53528330
0.09710731 0.48693091 0.74755459
0.31083180 0.55438736 0.85452785
0.43716599 0.72157794 0.30968121
0.67398909 0.68031903 0.26196878
0.59952052 0.70787387 0.49093842
0.34075808 0.66123379 0.59436398
position of ions in cartesian coordinates (Angst):
4.58348610 2.64195470 4.91094650
5.30331330 4.92238060 3.66174590
3.11995300 3.55351180 7.01446370
2.59655500 6.07633580 6.05497850
3.26743830 2.39270460 5.85674780
5.83190160 3.49310250 4.27973930
2.44047870 5.02863760 7.31704660
5.61352580 6.53778860 3.56274330
3.44745620 1.08959250 6.55480160
2.06051910 2.39595020 4.97783130
6.41482460 2.68622420 3.17635380
6.82768310 3.78376900 5.35283300
0.97107310 4.86930910 7.47554590
3.10831800 5.54387360 8.54527850
4.37165990 7.21577940 3.09681210
6.73989090 6.80319030 2.61968780
5.99520520 7.07873870 4.90938420
3.40758080 6.61233790 5.94363980
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4067 (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) : 0.3656461E+03 (-0.1429236E+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 = 834.47962969
-Hartree energ DENC = -2630.02728794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76683340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00229271
eigenvalues EBANDS = -271.29558290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.64611753 eV
energy without entropy = 365.64841023 energy(sigma->0) = 365.64688176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3654354E+03 (-0.3548733E+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 = 834.47962969
-Hartree energ DENC = -2630.02728794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76683340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00420006
eigenvalues EBANDS = -636.73743873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.21075447 eV
energy without entropy = 0.20655441 energy(sigma->0) = 0.20935445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.9578028E+02 (-0.9544883E+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 = 834.47962969
-Hartree energ DENC = -2630.02728794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76683340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02260764
eigenvalues EBANDS = -732.53612755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56952676 eV
energy without entropy = -95.59213441 energy(sigma->0) = -95.57706265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4626755E+01 (-0.4616369E+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 = 834.47962969
-Hartree energ DENC = -2630.02728794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76683340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02830253
eigenvalues EBANDS = -737.16857766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19628200 eV
energy without entropy = -100.22458453 energy(sigma->0) = -100.20571617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9305390E-01 (-0.9302470E-01)
number of electron 49.9999998 magnetization
augmentation part 2.6683109 magnetization
Broyden mixing:
rms(total) = 0.22154E+01 rms(broyden)= 0.22145E+01
rms(prec ) = 0.27271E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2630.02728794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76683340
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02800307
eigenvalues EBANDS = -737.26133209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28933589 eV
energy without entropy = -100.31733896 energy(sigma->0) = -100.29867025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8625354E+01 (-0.3093436E+01)
number of electron 49.9999998 magnetization
augmentation part 2.1048293 magnetization
Broyden mixing:
rms(total) = 0.11682E+01 rms(broyden)= 0.11678E+01
rms(prec ) = 0.13009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2732.98229953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.53236531
PAW double counting = 3097.52315312 -3035.93140977
entropy T*S EENTRO = 0.02410636
eigenvalues EBANDS = -630.94467813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66398175 eV
energy without entropy = -91.68808811 energy(sigma->0) = -91.67201720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8150291E+00 (-0.1800585E+00)
number of electron 49.9999998 magnetization
augmentation part 2.0182165 magnetization
Broyden mixing:
rms(total) = 0.48424E+00 rms(broyden)= 0.48417E+00
rms(prec ) = 0.59041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
1.1416 1.3745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2758.88190239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.60823986
PAW double counting = 4712.26481430 -4650.77716649
entropy T*S EENTRO = 0.02258783
eigenvalues EBANDS = -606.20030661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84895262 eV
energy without entropy = -90.87154045 energy(sigma->0) = -90.85648190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3796903E+00 (-0.5586391E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0416833 magnetization
Broyden mixing:
rms(total) = 0.16888E+00 rms(broyden)= 0.16886E+00
rms(prec ) = 0.22909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.1987 1.0990 1.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2773.65558845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84092867
PAW double counting = 5417.96675362 -5356.47794419
entropy T*S EENTRO = 0.02224758
eigenvalues EBANDS = -592.28044040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46926229 eV
energy without entropy = -90.49150988 energy(sigma->0) = -90.47667815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8441973E-01 (-0.1336021E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0448536 magnetization
Broyden mixing:
rms(total) = 0.42790E-01 rms(broyden)= 0.42767E-01
rms(prec ) = 0.84224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5368
2.4061 1.1044 1.1044 1.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2789.56213569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87516970
PAW double counting = 5725.32757351 -5663.89415336
entropy T*S EENTRO = 0.02207202
eigenvalues EBANDS = -577.26814962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38484257 eV
energy without entropy = -90.40691458 energy(sigma->0) = -90.39219990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4649240E-02 (-0.4818256E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0341943 magnetization
Broyden mixing:
rms(total) = 0.32809E-01 rms(broyden)= 0.32794E-01
rms(prec ) = 0.54409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
2.2371 2.2371 0.9138 1.1173 1.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2798.26684083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25074142
PAW double counting = 5765.62590144 -5704.20729320
entropy T*S EENTRO = 0.02185136
eigenvalues EBANDS = -568.91933440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38019333 eV
energy without entropy = -90.40204469 energy(sigma->0) = -90.38747711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3669325E-02 (-0.7393797E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0372328 magnetization
Broyden mixing:
rms(total) = 0.11884E-01 rms(broyden)= 0.11882E-01
rms(prec ) = 0.31202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
2.6474 2.0721 1.0630 1.0630 1.1893 1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2798.74143811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17669600
PAW double counting = 5709.76059245 -5648.30826405
entropy T*S EENTRO = 0.02171078
eigenvalues EBANDS = -568.40794061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38386265 eV
energy without entropy = -90.40557343 energy(sigma->0) = -90.39109958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2983250E-02 (-0.6352090E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0408342 magnetization
Broyden mixing:
rms(total) = 0.13055E-01 rms(broyden)= 0.13046E-01
rms(prec ) = 0.23583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
2.6464 2.6464 0.9812 1.1476 1.1476 1.0292 1.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2801.16613675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25030096
PAW double counting = 5709.74797115 -5648.28419317
entropy T*S EENTRO = 0.02141492
eigenvalues EBANDS = -566.07098389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38684590 eV
energy without entropy = -90.40826082 energy(sigma->0) = -90.39398421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2739952E-02 (-0.1763906E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0389815 magnetization
Broyden mixing:
rms(total) = 0.81330E-02 rms(broyden)= 0.81311E-02
rms(prec ) = 0.14935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6395
3.3681 2.5307 2.0304 0.9280 1.0762 1.0762 1.0533 1.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2802.24971440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24895936
PAW double counting = 5693.67070491 -5632.20407744
entropy T*S EENTRO = 0.02141058
eigenvalues EBANDS = -564.99164973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38958585 eV
energy without entropy = -90.41099643 energy(sigma->0) = -90.39672271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3021516E-02 (-0.1225949E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0376995 magnetization
Broyden mixing:
rms(total) = 0.66414E-02 rms(broyden)= 0.66392E-02
rms(prec ) = 0.98749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6925
4.1890 2.4479 2.4479 1.1583 1.1583 1.0591 0.8910 0.9406 0.9406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2803.71159526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29071878
PAW double counting = 5705.57672079 -5644.11017610
entropy T*S EENTRO = 0.02130281
eigenvalues EBANDS = -563.57435928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39260737 eV
energy without entropy = -90.41391018 energy(sigma->0) = -90.39970831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1900354E-02 (-0.3380652E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0369740 magnetization
Broyden mixing:
rms(total) = 0.47638E-02 rms(broyden)= 0.47630E-02
rms(prec ) = 0.69401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7988
5.2218 2.6717 2.4182 1.5376 1.0497 1.0497 1.0776 1.0776 0.9420 0.9420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2804.20852736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30211590
PAW double counting = 5706.96026377 -5645.49573420
entropy T*S EENTRO = 0.02121944
eigenvalues EBANDS = -563.08862616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39450772 eV
energy without entropy = -90.41572716 energy(sigma->0) = -90.40158087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1398739E-02 (-0.8545102E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0391028 magnetization
Broyden mixing:
rms(total) = 0.37580E-02 rms(broyden)= 0.37532E-02
rms(prec ) = 0.51299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8283
5.8600 2.7913 2.5676 1.7451 1.0184 1.0184 1.1274 1.1274 0.9851 0.9851
0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2804.07646113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28305778
PAW double counting = 5700.10700715 -5638.63813588
entropy T*S EENTRO = 0.02120272
eigenvalues EBANDS = -563.20735797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39590646 eV
energy without entropy = -90.41710918 energy(sigma->0) = -90.40297403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.5703991E-03 (-0.1314646E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0387685 magnetization
Broyden mixing:
rms(total) = 0.22323E-02 rms(broyden)= 0.22320E-02
rms(prec ) = 0.28558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7855
6.0681 2.8299 2.3716 1.9538 1.0413 1.0413 1.1440 1.1440 1.0205 1.0205
0.9236 0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2804.15017192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28452918
PAW double counting = 5702.48390197 -5641.01648326
entropy T*S EENTRO = 0.02124065
eigenvalues EBANDS = -563.13427436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39647686 eV
energy without entropy = -90.41771751 energy(sigma->0) = -90.40355708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2291866E-03 (-0.7112171E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0385121 magnetization
Broyden mixing:
rms(total) = 0.68203E-03 rms(broyden)= 0.68026E-03
rms(prec ) = 0.11685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9190
7.0418 3.4392 2.5014 2.2709 1.0595 1.0595 1.3853 1.1488 1.1488 1.0543
1.0543 0.8916 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2804.12031631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28238740
PAW double counting = 5703.17491168 -5641.70744484
entropy T*S EENTRO = 0.02122541
eigenvalues EBANDS = -563.16225026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39670605 eV
energy without entropy = -90.41793146 energy(sigma->0) = -90.40378119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.2443720E-03 (-0.3061401E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0383485 magnetization
Broyden mixing:
rms(total) = 0.43452E-03 rms(broyden)= 0.43393E-03
rms(prec ) = 0.63973E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9083
7.1775 3.9174 2.5960 2.2360 1.6372 1.0562 1.0562 1.0876 1.0876 1.1057
1.1057 0.9523 0.8503 0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2804.13213977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28278069
PAW double counting = 5704.92704975 -5643.45975692
entropy T*S EENTRO = 0.02120802
eigenvalues EBANDS = -563.15087307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39695042 eV
energy without entropy = -90.41815844 energy(sigma->0) = -90.40401976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4600705E-04 (-0.3003393E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0383285 magnetization
Broyden mixing:
rms(total) = 0.38514E-03 rms(broyden)= 0.38511E-03
rms(prec ) = 0.51806E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9563
7.4987 4.1614 2.5521 2.5521 1.7308 1.0741 1.0741 1.2160 1.2160 1.3393
1.1297 1.1297 0.9359 0.8675 0.8675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2804.12664482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28260040
PAW double counting = 5704.82161503 -5643.35426289
entropy T*S EENTRO = 0.02121853
eigenvalues EBANDS = -563.15630355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39699643 eV
energy without entropy = -90.41821495 energy(sigma->0) = -90.40406927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.5241645E-04 (-0.1017289E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0383471 magnetization
Broyden mixing:
rms(total) = 0.32950E-03 rms(broyden)= 0.32929E-03
rms(prec ) = 0.42523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9599
7.6951 4.5352 2.7617 2.7617 2.0525 1.5398 1.0609 1.0609 1.0778 1.0778
1.1019 1.1019 0.8922 0.8922 0.9207 0.8270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2804.11067593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28213276
PAW double counting = 5703.92405425 -5642.45657929
entropy T*S EENTRO = 0.02123218
eigenvalues EBANDS = -563.17199369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39704884 eV
energy without entropy = -90.41828103 energy(sigma->0) = -90.40412624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5835130E-05 (-0.2193068E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0383471 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.47962969
-Hartree energ DENC = -2804.11309690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28233378
PAW double counting = 5703.86863341 -5642.40114243
entropy T*S EENTRO = 0.02122237
eigenvalues EBANDS = -563.16978579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39705468 eV
energy without entropy = -90.41827705 energy(sigma->0) = -90.40412880
--------------------------------------------------------------------------------------------------------
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 -79.7232 2 -79.7044 3 -79.5920 4 -79.6615 5 -93.1180
6 -93.1463 7 -92.9434 8 -92.8587 9 -39.6653 10 -39.6292
11 -39.6625 12 -39.6527 13 -39.5325 14 -39.5934 15 -39.8261
16 -39.8016 17 -39.8319 18 -43.9063
E-fermi : -5.8137 XC(G=0): -2.6761 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1857 2.00000
2 -24.0041 2.00000
3 -23.6572 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.688 -16.772 -0.030 -0.015 0.003 0.037 0.019 -0.003
-16.772 20.581 0.038 0.019 -0.003 -0.048 -0.024 0.004
-0.030 0.038 -10.254 0.027 -0.047 12.667 -0.036 0.063
-0.015 0.019 0.027 -10.269 0.070 -0.036 12.687 -0.093
0.003 -0.003 -0.047 0.070 -10.338 0.063 -0.093 12.780
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0.019 -0.024 -0.036 12.687 -0.093 0.048 -15.594 0.125
-0.003 0.004 0.063 -0.093 12.780 -0.085 0.125 -15.719
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.103 0.052 -0.010 0.041 0.021 -0.004
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0.103 0.096 2.276 -0.052 0.096 0.282 -0.036 0.065
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-0.004 -0.002 0.065 -0.096 0.396 0.019 -0.027 0.073
------------------------ 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 -12.75110 843.32529 3.90337 11.90838 -173.19829 -602.98582
Hartree 733.02542 1294.27074 776.81815 -26.73501 -99.75294 -427.10674
E(xc) -204.07200 -203.45209 -204.24771 0.19240 -0.19162 -0.33521
Local -1297.95775 -2694.17017 -1372.46434 27.34597 263.95347 1015.03375
n-local 16.86927 16.66492 16.24213 0.29842 -0.33272 -0.30876
augment 7.08501 6.59700 8.02199 -0.74990 0.43701 0.58977
Kinetic 746.58699 725.92355 760.98852 -12.53527 8.99930 15.08015
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6811252 -3.3077057 -3.2048319 -0.2750133 -0.0857792 -0.0328548
in kB -5.8978154 -5.2995311 -5.1347090 -0.4406201 -0.1374335 -0.0526392
external PRESSURE = -5.4440185 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.154E+03 0.522E+02 0.389E+02 -.166E+03 -.584E+02 -.106E+01 0.122E+02 0.621E+01 0.648E-04 -.294E-03 0.527E-03
-.106E+02 -.418E+02 0.124E+03 -.592E+01 0.376E+02 -.134E+03 0.166E+02 0.413E+01 0.104E+02 0.203E-03 0.178E-03 -.194E-03
0.166E+02 0.723E+02 -.164E+03 -.652E+01 -.778E+02 0.181E+03 -.101E+02 0.556E+01 -.170E+02 0.171E-03 -.598E-03 0.944E-03
0.105E+03 -.147E+03 0.526E+02 -.136E+03 0.147E+03 -.731E+02 0.312E+02 0.104E+01 0.203E+02 -.424E-03 0.683E-03 -.325E-04
0.919E+02 0.145E+03 -.369E+00 -.946E+02 -.148E+03 0.171E+00 0.270E+01 0.252E+01 0.235E+00 -.105E-02 0.131E-03 0.164E-02
-.154E+03 0.634E+02 0.314E+02 0.158E+03 -.641E+02 -.314E+02 -.406E+01 0.717E+00 0.207E-01 0.100E-02 0.585E-03 -.282E-03
0.856E+02 -.482E+02 -.140E+03 -.873E+02 0.501E+02 0.142E+03 0.167E+01 -.197E+01 -.210E+01 0.334E-03 -.447E-03 -.333E-03
-.486E+02 -.141E+03 0.455E+02 0.492E+02 0.144E+03 -.456E+02 -.543E+00 -.308E+01 0.160E+00 -.785E-04 0.107E-03 0.106E-03
0.243E+01 0.455E+02 -.218E+02 -.205E+01 -.482E+02 0.233E+02 -.382E+00 0.277E+01 -.150E+01 -.838E-04 -.989E-04 0.137E-03
0.438E+02 0.171E+02 0.262E+02 -.463E+02 -.171E+02 -.280E+02 0.253E+01 -.942E-02 0.186E+01 -.125E-03 -.500E-04 0.110E-03
-.292E+02 0.287E+02 0.351E+02 0.304E+02 -.304E+02 -.374E+02 -.125E+01 0.173E+01 0.238E+01 0.966E-04 -.856E-04 -.689E-04
-.438E+02 -.487E-02 -.270E+02 0.459E+02 0.569E+00 0.293E+02 -.209E+01 -.601E+00 -.225E+01 0.126E-03 0.127E-07 0.885E-04
0.486E+02 -.442E+00 -.180E+02 -.517E+02 0.946E-01 0.184E+02 0.316E+01 0.324E+00 -.332E+00 -.625E-04 -.346E-04 0.572E-05
-.939E+01 -.197E+02 -.446E+02 0.108E+02 0.208E+02 0.472E+02 -.140E+01 -.108E+01 -.261E+01 0.388E-04 0.192E-04 0.364E-04
0.232E+02 -.294E+02 0.216E+02 -.259E+02 0.308E+02 -.226E+02 0.262E+01 -.142E+01 0.992E+00 -.153E-04 0.935E-04 0.142E-04
-.312E+02 -.183E+02 0.273E+02 0.335E+02 0.189E+02 -.293E+02 -.235E+01 -.559E+00 0.196E+01 0.194E-04 0.741E-04 -.311E-04
-.203E+02 -.282E+02 -.250E+02 0.211E+02 0.293E+02 0.277E+02 -.819E+00 -.111E+01 -.269E+01 -.226E-04 0.866E-04 0.698E-04
-.624E+02 -.685E+02 0.754E+01 0.686E+02 0.728E+02 -.854E+01 -.656E+01 -.454E+01 0.112E+01 -.308E-03 -.971E-04 0.791E-04
-----------------------------------------------------------------------------------------------
-.298E+02 -.167E+02 -.172E+02 0.568E-13 -.568E-13 -.426E-13 0.298E+02 0.167E+02 0.172E+02 -.119E-03 0.252E-03 0.281E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58349 2.64195 4.91095 0.043190 0.022500 -0.025679
5.30331 4.92238 3.66175 0.026871 -0.056618 0.006118
3.11995 3.55351 7.01446 0.017053 0.012034 -0.104179
2.59656 6.07634 6.05498 0.348640 0.393096 -0.193337
3.26744 2.39270 5.85675 -0.008961 0.063274 0.039391
5.83190 3.49310 4.27974 -0.035100 0.010636 0.027752
2.44048 5.02864 7.31705 -0.050870 -0.121029 0.126470
5.61353 6.53779 3.56274 0.029417 0.021610 0.013652
3.44746 1.08959 6.55480 -0.002601 0.041042 -0.034494
2.06052 2.39595 4.97783 0.036064 -0.019035 0.034544
6.41482 2.68622 3.17635 -0.014583 -0.008159 0.024054
6.82768 3.78377 5.35283 -0.005466 -0.035754 0.002370
0.97107 4.86931 7.47555 0.028207 -0.023360 0.021163
3.10832 5.54387 8.54528 -0.006878 0.002816 -0.019359
4.37166 7.21578 3.09681 0.011271 0.009576 -0.011143
6.73989 6.80319 2.61969 -0.038028 -0.000460 -0.009927
5.99521 7.07874 4.90938 -0.053954 -0.029909 -0.009711
3.40758 6.61234 5.94364 -0.324273 -0.282260 0.112314
-----------------------------------------------------------------------------------
total drift: 0.015114 -0.007926 -0.010098
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3970546781 eV
energy without entropy= -90.4182770530 energy(sigma->0) = -90.40412880
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.004 4.219
2 1.235 2.971 0.005 4.211
3 1.238 2.966 0.005 4.209
4 1.244 2.944 0.010 4.198
5 0.670 0.953 0.306 1.929
6 0.669 0.956 0.308 1.934
7 0.675 0.961 0.300 1.936
8 0.687 0.979 0.203 1.869
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.14 26.03
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): 160.133
User time (sec): 159.321
System time (sec): 0.812
Elapsed time (sec): 160.228
Maximum memory used (kb): 889692.
Average memory used (kb): N/A
Minor page faults: 138671
Major page faults: 0
Voluntary context switches: 3064