./iterations/neb0_image09_iter192_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 05:26:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.216 0.494- 6 1.64 5 1.65
2 0.568 0.452 0.402- 8 1.64 6 1.65
3 0.323 0.349 0.677- 5 1.64 7 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.511 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.335 0.097 0.672- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.705 0.302 0.556- 6 1.49
13 0.154 0.541 0.660- 7 1.49
14 0.356 0.568 0.798- 7 1.49
15 0.319 0.907 0.427- 18 0.76
16 0.474 0.675 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.287 0.856 0.473- 15 0.76
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)
0.472232650 0.216362410 0.493866260
0.568363710 0.452231270 0.401798870
0.323154920 0.349201280 0.677210360
0.375017290 0.577945190 0.543003960
0.333350590 0.215458870 0.582194360
0.605631320 0.297723380 0.444563470
0.299298310 0.512130090 0.673031110
0.510832660 0.597264760 0.452416160
0.335460420 0.097055730 0.671608100
0.218218190 0.212608100 0.487581490
0.659441490 0.229183550 0.324566250
0.704567910 0.301904360 0.555873930
0.154146600 0.541149070 0.659503090
0.355906810 0.568345340 0.798419290
0.318664670 0.906624550 0.426691800
0.474335560 0.675186230 0.331579320
0.614917900 0.666122330 0.534158820
0.286545130 0.856021420 0.472991050
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)
0.47223265 0.21636241 0.49386626
0.56836371 0.45223127 0.40179887
0.32315492 0.34920128 0.67721036
0.37501729 0.57794519 0.54300396
0.33335059 0.21545887 0.58219436
0.60563132 0.29772338 0.44456347
0.29929831 0.51213009 0.67303111
0.51083266 0.59726476 0.45241616
0.33546042 0.09705573 0.67160810
0.21821819 0.21260810 0.48758149
0.65944149 0.22918355 0.32456625
0.70456791 0.30190436 0.55587393
0.15414660 0.54114907 0.65950309
0.35590681 0.56834534 0.79841929
0.31866467 0.90662455 0.42669180
0.47433556 0.67518623 0.33157932
0.61491790 0.66612233 0.53415882
0.28654513 0.85602142 0.47299105
position of ions in cartesian coordinates (Angst):
4.72232650 2.16362410 4.93866260
5.68363710 4.52231270 4.01798870
3.23154920 3.49201280 6.77210360
3.75017290 5.77945190 5.43003960
3.33350590 2.15458870 5.82194360
6.05631320 2.97723380 4.44563470
2.99298310 5.12130090 6.73031110
5.10832660 5.97264760 4.52416160
3.35460420 0.97055730 6.71608100
2.18218190 2.12608100 4.87581490
6.59441490 2.29183550 3.24566250
7.04567910 3.01904360 5.55873930
1.54146600 5.41149070 6.59503090
3.55906810 5.68345340 7.98419290
3.18664670 9.06624550 4.26691800
4.74335560 6.75186230 3.31579320
6.14917900 6.66122330 5.34158820
2.86545130 8.56021420 4.72991050
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1335
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) : 0.3742630E+03 (-0.1428118E+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 = 1070.14903892
-Hartree energ DENC = -2861.50760732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05978056
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01933973
eigenvalues EBANDS = -267.18238762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.26298227 eV
energy without entropy = 374.24364254 energy(sigma->0) = 374.25653570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709937E+03 (-0.3582650E+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 = 1070.14903892
-Hartree energ DENC = -2861.50760732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05978056
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146816
eigenvalues EBANDS = -638.15824228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.26925604 eV
energy without entropy = 3.26778788 energy(sigma->0) = 3.26876666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9991103E+02 (-0.9957967E+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 = 1070.14903892
-Hartree energ DENC = -2861.50760732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05978056
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01444837
eigenvalues EBANDS = -738.08225655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64177801 eV
energy without entropy = -96.65622639 energy(sigma->0) = -96.64659414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4615512E+01 (-0.4604796E+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 = 1070.14903892
-Hartree energ DENC = -2861.50760732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05978056
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01800783
eigenvalues EBANDS = -742.70132813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25729013 eV
energy without entropy = -101.27529796 energy(sigma->0) = -101.26329274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9101853E-01 (-0.9097788E-01)
number of electron 49.9999940 magnetization
augmentation part 2.7013003 magnetization
Broyden mixing:
rms(total) = 0.22707E+01 rms(broyden)= 0.22698E+01
rms(prec ) = 0.27740E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -2861.50760732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05978056
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01765686
eigenvalues EBANDS = -742.79199568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34830866 eV
energy without entropy = -101.36596552 energy(sigma->0) = -101.35419428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8671986E+01 (-0.3096683E+01)
number of electron 49.9999946 magnetization
augmentation part 2.1328296 magnetization
Broyden mixing:
rms(total) = 0.11916E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.13238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -2963.58124782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90032401
PAW double counting = 3158.59599284 -3096.99073209
entropy T*S EENTRO = 0.01758092
eigenvalues EBANDS = -637.40243103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67632306 eV
energy without entropy = -92.69390397 energy(sigma->0) = -92.68218336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8675468E+00 (-0.1717322E+00)
number of electron 49.9999947 magnetization
augmentation part 2.0467479 magnetization
Broyden mixing:
rms(total) = 0.47940E+00 rms(broyden)= 0.47933E+00
rms(prec ) = 0.58304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1135 1.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -2989.98464041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08284044
PAW double counting = 4879.60205521 -4818.12311107
entropy T*S EENTRO = 0.01537502
eigenvalues EBANDS = -612.18548558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80877627 eV
energy without entropy = -91.82415129 energy(sigma->0) = -91.81390128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3750042E+00 (-0.5411952E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0655003 magnetization
Broyden mixing:
rms(total) = 0.16316E+00 rms(broyden)= 0.16315E+00
rms(prec ) = 0.22209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1958 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -3005.60051808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38519924
PAW double counting = 5649.58283423 -5588.11634493
entropy T*S EENTRO = 0.01404305
eigenvalues EBANDS = -597.48317569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43377207 eV
energy without entropy = -91.44781512 energy(sigma->0) = -91.43845309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8177012E-01 (-0.1320030E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0677860 magnetization
Broyden mixing:
rms(total) = 0.42273E-01 rms(broyden)= 0.42252E-01
rms(prec ) = 0.85128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5742
2.4300 1.0966 1.0966 1.6737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -3021.36565848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39079946
PAW double counting = 5952.86595482 -5891.45268597
entropy T*S EENTRO = 0.01399394
eigenvalues EBANDS = -582.58859583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35200195 eV
energy without entropy = -91.36599589 energy(sigma->0) = -91.35666660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8274205E-02 (-0.4401540E-02)
number of electron 49.9999948 magnetization
augmentation part 2.0572114 magnetization
Broyden mixing:
rms(total) = 0.29943E-01 rms(broyden)= 0.29931E-01
rms(prec ) = 0.52944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
2.4717 2.4717 0.9462 1.1571 1.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -3031.13007158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77378943
PAW double counting = 5964.90500658 -5903.50681043
entropy T*S EENTRO = 0.01432543
eigenvalues EBANDS = -573.18415729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34372775 eV
energy without entropy = -91.35805318 energy(sigma->0) = -91.34850289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4335933E-02 (-0.1173362E-02)
number of electron 49.9999948 magnetization
augmentation part 2.0639972 magnetization
Broyden mixing:
rms(total) = 0.13186E-01 rms(broyden)= 0.13178E-01
rms(prec ) = 0.29231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
2.7931 1.9227 1.9227 0.9523 1.1634 1.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -3032.43449145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68959623
PAW double counting = 5887.94452873 -5826.50082998
entropy T*S EENTRO = 0.01427623
eigenvalues EBANDS = -571.84533355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34806368 eV
energy without entropy = -91.36233991 energy(sigma->0) = -91.35282243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3219734E-02 (-0.2827804E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0645187 magnetization
Broyden mixing:
rms(total) = 0.10579E-01 rms(broyden)= 0.10578E-01
rms(prec ) = 0.18897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7678
3.5585 2.5455 1.9988 0.9912 0.9912 1.1449 1.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -3035.43858652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78668979
PAW double counting = 5902.90193031 -5841.45460217
entropy T*S EENTRO = 0.01423803
eigenvalues EBANDS = -568.94514297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35128342 eV
energy without entropy = -91.36552145 energy(sigma->0) = -91.35602943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3534838E-02 (-0.1167730E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0627356 magnetization
Broyden mixing:
rms(total) = 0.45379E-02 rms(broyden)= 0.45359E-02
rms(prec ) = 0.90790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8305
4.2006 2.5234 2.1534 1.3981 0.9444 1.0784 1.1729 1.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -3036.95523442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79682896
PAW double counting = 5901.08869298 -5839.64112670
entropy T*S EENTRO = 0.01427770
eigenvalues EBANDS = -567.44244690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35481825 eV
energy without entropy = -91.36909595 energy(sigma->0) = -91.35957749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3409713E-02 (-0.7937780E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0618294 magnetization
Broyden mixing:
rms(total) = 0.37894E-02 rms(broyden)= 0.37865E-02
rms(prec ) = 0.60197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8740
5.2950 2.6408 2.2855 1.4225 0.9192 1.0892 1.0892 1.0622 1.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -3037.64577784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80620742
PAW double counting = 5908.66465277 -5847.21936199
entropy T*S EENTRO = 0.01432540
eigenvalues EBANDS = -566.76246385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35822797 eV
energy without entropy = -91.37255336 energy(sigma->0) = -91.36300310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1142783E-02 (-0.1345970E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0615253 magnetization
Broyden mixing:
rms(total) = 0.33469E-02 rms(broyden)= 0.33466E-02
rms(prec ) = 0.48594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9727
6.2004 2.8285 2.3352 1.8937 1.1828 1.1828 0.9410 0.9410 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -3037.80991562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80979730
PAW double counting = 5910.05518865 -5848.61082998
entropy T*S EENTRO = 0.01430524
eigenvalues EBANDS = -566.60210646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35937075 eV
energy without entropy = -91.37367599 energy(sigma->0) = -91.36413916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1490704E-02 (-0.3365186E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0625548 magnetization
Broyden mixing:
rms(total) = 0.16979E-02 rms(broyden)= 0.16952E-02
rms(prec ) = 0.25024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0238
6.8573 3.2339 2.5756 1.9993 1.2640 1.1596 1.1596 0.9434 0.9434 1.0631
1.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -3037.69156911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79704456
PAW double counting = 5904.47780372 -5843.03105301
entropy T*S EENTRO = 0.01428053
eigenvalues EBANDS = -566.71155827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36086146 eV
energy without entropy = -91.37514198 energy(sigma->0) = -91.36562163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4513672E-03 (-0.7606848E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0627236 magnetization
Broyden mixing:
rms(total) = 0.12606E-02 rms(broyden)= 0.12601E-02
rms(prec ) = 0.16521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0163
7.0683 3.4948 2.6110 2.2319 1.6443 1.0517 1.0517 1.1243 1.1243 0.9014
0.9460 0.9460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -3037.68900519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79607266
PAW double counting = 5904.63946396 -5843.19285858
entropy T*S EENTRO = 0.01429676
eigenvalues EBANDS = -566.71347255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36131282 eV
energy without entropy = -91.37560958 energy(sigma->0) = -91.36607841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2285845E-03 (-0.3310603E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0625784 magnetization
Broyden mixing:
rms(total) = 0.84606E-03 rms(broyden)= 0.84578E-03
rms(prec ) = 0.10474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0410
7.2856 4.1426 2.6857 2.4442 1.7840 0.9677 0.9677 1.1577 1.1577 1.0769
1.0769 0.8655 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -3037.66445852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79507261
PAW double counting = 5904.26733925 -5842.82082815
entropy T*S EENTRO = 0.01429813
eigenvalues EBANDS = -566.73715485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36154141 eV
energy without entropy = -91.37583954 energy(sigma->0) = -91.36630745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7619301E-04 (-0.1019011E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0623887 magnetization
Broyden mixing:
rms(total) = 0.36809E-03 rms(broyden)= 0.36788E-03
rms(prec ) = 0.49579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0597
7.6084 4.4081 2.7545 2.4530 1.9263 1.1951 1.1951 1.1664 1.1664 1.0382
0.9504 0.9504 1.0118 1.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -3037.67193323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79581921
PAW double counting = 5905.09756639 -5843.65138159
entropy T*S EENTRO = 0.01429817
eigenvalues EBANDS = -566.73017666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36161760 eV
energy without entropy = -91.37591577 energy(sigma->0) = -91.36638366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3436334E-04 (-0.6175326E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0623322 magnetization
Broyden mixing:
rms(total) = 0.16954E-03 rms(broyden)= 0.16923E-03
rms(prec ) = 0.23882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0751
7.8504 4.6814 2.7284 2.7284 2.0678 1.7807 1.0063 1.0063 1.1578 1.1578
1.0935 1.0935 0.9305 0.9305 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -3037.67331174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79621486
PAW double counting = 5905.20621977 -5843.76005924
entropy T*S EENTRO = 0.01429435
eigenvalues EBANDS = -566.72920008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36165196 eV
energy without entropy = -91.37594632 energy(sigma->0) = -91.36641675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1480613E-04 (-0.2844205E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0623464 magnetization
Broyden mixing:
rms(total) = 0.21389E-03 rms(broyden)= 0.21384E-03
rms(prec ) = 0.26705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0472
7.9386 4.8033 2.7945 2.7945 2.1522 1.8371 1.0467 1.0467 1.1190 1.1190
1.1190 1.1190 1.0174 1.0174 0.9152 0.9152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -3037.66975987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79598446
PAW double counting = 5905.17528620 -5843.72907341
entropy T*S EENTRO = 0.01429417
eigenvalues EBANDS = -566.73258845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36166677 eV
energy without entropy = -91.37596094 energy(sigma->0) = -91.36643149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2471495E-05 (-0.5152541E-07)
number of electron 49.9999948 magnetization
augmentation part 2.0623464 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.14903892
-Hartree energ DENC = -3037.66956485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79595688
PAW double counting = 5905.17040702 -5843.72417188
entropy T*S EENTRO = 0.01429497
eigenvalues EBANDS = -566.73278151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36166924 eV
energy without entropy = -91.37596421 energy(sigma->0) = -91.36643423
--------------------------------------------------------------------------------------------------------
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 -79.6982 2 -79.6959 3 -79.7306 4 -79.7535 5 -93.1459
6 -93.1275 7 -93.1789 8 -93.1356 9 -39.6833 10 -39.6597
11 -39.6950 12 -39.6351 13 -39.7208 14 -39.7164 15 -40.3829
16 -39.6607 17 -39.6512 18 -40.3873
E-fermi : -5.7188 XC(G=0): -2.6016 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3251 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.682 -16.765 -0.039 -0.018 0.002 0.049 0.023 -0.002
-16.765 20.571 0.049 0.023 -0.002 -0.062 -0.030 0.002
-0.039 0.049 -10.248 0.013 -0.037 12.658 -0.018 0.050
-0.018 0.023 0.013 -10.254 0.065 -0.018 12.667 -0.086
0.002 -0.002 -0.037 0.065 -10.348 0.050 -0.086 12.793
0.049 -0.062 12.658 -0.018 0.050 -15.556 0.024 -0.067
0.023 -0.030 -0.018 12.667 -0.086 0.024 -15.567 0.116
-0.002 0.002 0.050 -0.086 12.793 -0.067 0.116 -15.736
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.136 0.062 -0.004 0.055 0.025 -0.002
0.576 0.140 0.125 0.060 -0.006 0.025 0.012 -0.001
0.136 0.125 2.262 -0.030 0.075 0.276 -0.019 0.051
0.062 0.060 -0.030 2.297 -0.125 -0.019 0.290 -0.088
-0.004 -0.006 0.075 -0.125 2.469 0.051 -0.088 0.415
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0.025 0.012 -0.019 0.290 -0.088 -0.006 0.043 -0.025
-0.002 -0.001 0.051 -0.088 0.415 0.015 -0.025 0.078
------------------------ 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 114.31821 1222.82533 -266.99660 -39.10104 -42.18699 -739.12151
Hartree 815.22310 1674.57482 547.87075 -34.39130 -27.17475 -476.91940
E(xc) -204.56568 -203.99134 -204.76755 0.03964 -0.10959 -0.67487
Local -1508.80141 -3455.96081 -868.92840 75.30229 65.49678 1190.08821
n-local 14.97022 14.30926 15.17189 -0.32431 0.48085 0.96886
augment 7.63451 6.98000 7.93583 0.00263 0.04339 0.80250
Kinetic 750.60742 731.06027 759.08953 -1.65988 3.59266 24.81900
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0805568 -2.6694176 -3.0914939 -0.1319740 0.1423453 -0.0372051
in kB -4.9355983 -4.2768803 -4.9531215 -0.2114458 0.2280624 -0.0596092
external PRESSURE = -4.7218667 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.344E+02 0.184E+03 0.576E+02 0.350E+02 -.199E+03 -.651E+02 -.745E+00 0.158E+02 0.758E+01 0.121E-03 0.115E-03 0.140E-03
-.126E+03 -.441E+02 0.165E+03 0.130E+03 0.456E+02 -.184E+03 -.391E+01 -.153E+01 0.186E+02 0.102E-03 0.206E-03 -.319E-03
0.810E+02 0.579E+02 -.190E+03 -.782E+02 -.635E+02 0.210E+03 -.277E+01 0.568E+01 -.194E+02 -.547E-04 0.192E-04 0.418E-03
0.884E+02 -.157E+03 0.154E+02 -.100E+03 0.166E+03 -.234E+02 0.118E+02 -.909E+01 0.806E+01 -.350E-04 0.251E-03 -.454E-05
0.113E+03 0.140E+03 -.171E+02 -.116E+03 -.142E+03 0.172E+02 0.270E+01 0.221E+01 -.914E-01 -.498E-03 0.172E-03 0.531E-03
-.167E+03 0.800E+02 0.410E+02 0.170E+03 -.812E+02 -.408E+02 -.324E+01 0.127E+01 -.198E+00 0.408E-03 0.493E-03 -.237E-03
0.107E+03 -.915E+02 -.131E+03 -.109E+03 0.932E+02 0.133E+03 0.172E+01 -.175E+01 -.226E+01 0.162E-03 -.861E-04 -.750E-04
-.760E+02 -.156E+03 0.577E+02 0.777E+02 0.159E+03 -.585E+02 -.169E+01 -.284E+01 0.793E+00 -.156E-03 -.140E-03 0.413E-04
0.890E+01 0.411E+02 -.308E+02 -.885E+01 -.437E+02 0.327E+02 -.501E-01 0.257E+01 -.194E+01 -.428E-04 -.482E-04 0.503E-04
0.453E+02 0.154E+02 0.267E+02 -.477E+02 -.155E+02 -.287E+02 0.243E+01 0.679E-01 0.201E+01 -.526E-04 -.308E-05 0.187E-04
-.293E+02 0.259E+02 0.395E+02 0.305E+02 -.274E+02 -.421E+02 -.117E+01 0.149E+01 0.262E+01 0.404E-04 -.509E-05 -.589E-04
-.455E+02 0.828E+01 -.283E+02 0.477E+02 -.822E+01 0.307E+02 -.210E+01 -.875E-01 -.235E+01 0.455E-04 0.264E-04 0.287E-04
0.507E+02 -.165E+02 -.875E+01 -.539E+02 0.171E+02 0.845E+01 0.312E+01 -.623E+00 0.291E+00 0.158E-06 -.229E-05 0.373E-04
-.600E+01 -.240E+02 -.486E+02 0.722E+01 0.252E+02 0.513E+02 -.122E+01 -.120E+01 -.270E+01 0.687E-05 0.185E-04 0.270E-04
0.902E+00 -.130E+02 0.218E+02 0.111E+01 0.162E+02 -.247E+02 -.210E+01 -.330E+01 0.305E+01 0.178E-04 -.369E-04 0.378E-04
0.295E+01 -.324E+02 0.426E+02 -.375E+01 0.341E+02 -.452E+02 0.800E+00 -.169E+01 0.263E+01 0.108E-04 0.195E-04 -.138E-04
-.391E+02 -.329E+02 -.184E+02 0.412E+02 0.343E+02 0.202E+02 -.219E+01 -.146E+01 -.171E+01 -.333E-04 0.401E-05 -.101E-05
0.208E+02 0.533E+01 -.605E+01 -.228E+02 -.851E+01 0.895E+01 0.211E+01 0.333E+01 -.302E+01 0.532E-04 0.125E-04 0.105E-04
-----------------------------------------------------------------------------------------------
-.355E+01 -.883E+01 -.119E+02 -.462E-13 -.373E-13 0.711E-13 0.354E+01 0.882E+01 0.119E+02 0.945E-04 0.102E-02 0.630E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72233 2.16362 4.93866 -0.139225 -0.060853 0.061430
5.68364 4.52231 4.01799 0.032954 -0.114308 -0.012419
3.23155 3.49201 6.77210 -0.018104 0.115003 0.047984
3.75017 5.77945 5.43004 -0.025071 0.035305 0.006219
3.33351 2.15459 5.82194 0.077238 -0.059125 -0.078474
6.05631 2.97723 4.44563 0.037460 0.087292 -0.019632
2.99298 5.12130 6.73031 0.030293 -0.049883 -0.017845
5.10833 5.97265 4.52416 -0.003231 0.079183 -0.003742
3.35460 0.97056 6.71608 -0.002193 0.000620 0.004809
2.18218 2.12608 4.87581 0.012906 -0.015219 0.007770
6.59441 2.29184 3.24566 0.000167 -0.008725 -0.012867
7.04568 3.01904 5.55874 0.019219 -0.024000 0.014525
1.54147 5.41149 6.59503 -0.008001 0.004811 -0.009639
3.55907 5.68345 7.98419 0.006660 0.000980 0.015060
3.18665 9.06625 4.26692 -0.091624 -0.122735 0.117220
4.74336 6.75186 3.31579 0.003507 0.003069 0.008244
6.14918 6.66122 5.34159 -0.015298 -0.018282 -0.001225
2.86545 8.56021 4.72991 0.082343 0.146868 -0.127419
-----------------------------------------------------------------------------------
total drift: -0.018902 -0.008600 0.013558
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3616692409 eV
energy without entropy= -91.3759642136 energy(sigma->0) = -91.36643423
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.236 2.974 0.005 4.215
3 1.237 2.971 0.005 4.213
4 1.235 2.977 0.005 4.216
5 0.673 0.955 0.305 1.932
6 0.672 0.957 0.308 1.937
7 0.673 0.956 0.305 1.934
8 0.672 0.957 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 160.332
User time (sec): 159.104
System time (sec): 1.228
Elapsed time (sec): 160.574
Maximum memory used (kb): 882772.
Average memory used (kb): N/A
Minor page faults: 184237
Major page faults: 0
Voluntary context switches: 4276