iterations/neb0_image07_iter103_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 01:16:54
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 0.470 0.223 0.492- 5 1.64 6 1.64
2 0.561 0.465 0.405- 6 1.63 8 1.64
3 0.325 0.353 0.679- 7 1.64 5 1.65
4 0.370 0.583 0.545- 7 1.64 8 1.65
5 0.331 0.222 0.578- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.600 0.312 0.446- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.298 0.515 0.676- 14 1.49 13 1.49 3 1.64 4 1.64
8 0.504 0.611 0.452- 17 1.48 16 1.48 2 1.64 4 1.65
9 0.327 0.100 0.662- 5 1.48
10 0.216 0.229 0.485- 5 1.48
11 0.659 0.253 0.323- 6 1.48
12 0.696 0.319 0.560- 6 1.49
13 0.152 0.542 0.666- 7 1.49
14 0.356 0.571 0.802- 7 1.49
15 0.350 0.825 0.430- 18 0.74
16 0.484 0.681 0.323- 8 1.48
17 0.603 0.685 0.533- 8 1.48
18 0.309 0.783 0.475- 15 0.74
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470031300 0.222816920 0.491504820
0.560654330 0.465078140 0.404755280
0.325315160 0.352534900 0.678667360
0.370427650 0.582784800 0.545157620
0.330659620 0.221999560 0.578352310
0.600076280 0.312489340 0.445907540
0.298278300 0.514574680 0.676078170
0.503850380 0.610964000 0.452026940
0.327296220 0.100460800 0.662270870
0.216040870 0.229437650 0.484603110
0.658509480 0.252986970 0.323189800
0.696017530 0.319224670 0.560009690
0.151822820 0.541902680 0.666328920
0.355644290 0.570621820 0.801650450
0.350344730 0.825243920 0.429596370
0.483538940 0.681109010 0.322965190
0.602849030 0.685188280 0.533274040
0.308729200 0.783099820 0.474719460
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)
0.47003130 0.22281692 0.49150482
0.56065433 0.46507814 0.40475528
0.32531516 0.35253490 0.67866736
0.37042765 0.58278480 0.54515762
0.33065962 0.22199956 0.57835231
0.60007628 0.31248934 0.44590754
0.29827830 0.51457468 0.67607817
0.50385038 0.61096400 0.45202694
0.32729622 0.10046080 0.66227087
0.21604087 0.22943765 0.48460311
0.65850948 0.25298697 0.32318980
0.69601753 0.31922467 0.56000969
0.15182282 0.54190268 0.66632892
0.35564429 0.57062182 0.80165045
0.35034473 0.82524392 0.42959637
0.48353894 0.68110901 0.32296519
0.60284903 0.68518828 0.53327404
0.30872920 0.78309982 0.47471946
position of ions in cartesian coordinates (Angst):
4.70031300 2.22816920 4.91504820
5.60654330 4.65078140 4.04755280
3.25315160 3.52534900 6.78667360
3.70427650 5.82784800 5.45157620
3.30659620 2.21999560 5.78352310
6.00076280 3.12489340 4.45907540
2.98278300 5.14574680 6.76078170
5.03850380 6.10964000 4.52026940
3.27296220 1.00460800 6.62270870
2.16040870 2.29437650 4.84603110
6.58509480 2.52986970 3.23189800
6.96017530 3.19224670 5.60009690
1.51822820 5.41902680 6.66328920
3.55644290 5.70621820 8.01650450
3.50344730 8.25243920 4.29596370
4.83538940 6.81109010 3.22965190
6.02849030 6.85188280 5.33274040
3.08729200 7.83099820 4.74719460
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
Maximum index for augmentation-charges 4064 (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) : 0.3776427E+03 (-0.1428443E+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 = 1114.80548027
-Hartree energ DENC = -2904.04478734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36929418
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00265521
eigenvalues EBANDS = -266.20942427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.64272562 eV
energy without entropy = 377.64538083 energy(sigma->0) = 377.64361069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3742313E+03 (-0.3622636E+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 = 1114.80548027
-Hartree energ DENC = -2904.04478734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36929418
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00585573
eigenvalues EBANDS = -640.44924107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.41141976 eV
energy without entropy = 3.40556403 energy(sigma->0) = 3.40946785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9981377E+02 (-0.9947867E+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 = 1114.80548027
-Hartree energ DENC = -2904.04478734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36929418
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01531747
eigenvalues EBANDS = -740.27247638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.40235380 eV
energy without entropy = -96.41767128 energy(sigma->0) = -96.40745963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4601497E+01 (-0.4590612E+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 = 1114.80548027
-Hartree energ DENC = -2904.04478734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36929418
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01980483
eigenvalues EBANDS = -744.87846086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00385092 eV
energy without entropy = -101.02365575 energy(sigma->0) = -101.01045253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9218307E-01 (-0.9214540E-01)
number of electron 49.9999963 magnetization
augmentation part 2.7027198 magnetization
Broyden mixing:
rms(total) = 0.22800E+01 rms(broyden)= 0.22791E+01
rms(prec ) = 0.27819E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -2904.04478734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36929418
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01946912
eigenvalues EBANDS = -744.97030822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09603400 eV
energy without entropy = -101.11550312 energy(sigma->0) = -101.10252370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8671619E+01 (-0.3069272E+01)
number of electron 49.9999969 magnetization
augmentation part 2.1377846 magnetization
Broyden mixing:
rms(total) = 0.11946E+01 rms(broyden)= 0.11942E+01
rms(prec ) = 0.13273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1979
1.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3006.26319509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16835551
PAW double counting = 3169.63495217 -3108.03437580
entropy T*S EENTRO = 0.01985196
eigenvalues EBANDS = -639.39063533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.42441511 eV
energy without entropy = -92.44426707 energy(sigma->0) = -92.43103243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8800001E+00 (-0.1688606E+00)
number of electron 49.9999969 magnetization
augmentation part 2.0491558 magnetization
Broyden mixing:
rms(total) = 0.48156E+00 rms(broyden)= 0.48149E+00
rms(prec ) = 0.58624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.1143 1.4437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3033.46909611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.36567210
PAW double counting = 4915.81908926 -4854.35606834
entropy T*S EENTRO = 0.01723907
eigenvalues EBANDS = -613.36188240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54441496 eV
energy without entropy = -91.56165403 energy(sigma->0) = -91.55016132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3828337E+00 (-0.5596076E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0684269 magnetization
Broyden mixing:
rms(total) = 0.16324E+00 rms(broyden)= 0.16323E+00
rms(prec ) = 0.22322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
2.1864 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3049.32885180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66081065
PAW double counting = 5689.21775581 -5627.76747037
entropy T*S EENTRO = 0.01531693
eigenvalues EBANDS = -598.39977390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16158122 eV
energy without entropy = -91.17689815 energy(sigma->0) = -91.16668686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8410726E-01 (-0.1322489E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0706535 magnetization
Broyden mixing:
rms(total) = 0.42708E-01 rms(broyden)= 0.42687E-01
rms(prec ) = 0.86584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5902
2.4603 1.0973 1.0973 1.7060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3065.26616114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65751486
PAW double counting = 5993.02143373 -5931.62545350
entropy T*S EENTRO = 0.01496194
eigenvalues EBANDS = -583.32040131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07747396 eV
energy without entropy = -91.09243590 energy(sigma->0) = -91.08246127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9287282E-02 (-0.4745366E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0599438 magnetization
Broyden mixing:
rms(total) = 0.30878E-01 rms(broyden)= 0.30866E-01
rms(prec ) = 0.53601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
2.4534 2.4534 0.9335 1.1433 1.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3075.60506925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06402320
PAW double counting = 6009.35232138 -5947.97108680
entropy T*S EENTRO = 0.01490608
eigenvalues EBANDS = -573.36391274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06818668 eV
energy without entropy = -91.08309275 energy(sigma->0) = -91.07315537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4490724E-02 (-0.1206085E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0667051 magnetization
Broyden mixing:
rms(total) = 0.13363E-01 rms(broyden)= 0.13355E-01
rms(prec ) = 0.29475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
2.7982 2.1870 1.6905 0.9341 1.1487 1.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3076.72401606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96799784
PAW double counting = 5925.13890763 -5863.71097985
entropy T*S EENTRO = 0.01479853
eigenvalues EBANDS = -572.20001695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07267740 eV
energy without entropy = -91.08747593 energy(sigma->0) = -91.07761024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3290591E-02 (-0.3638537E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0689912 magnetization
Broyden mixing:
rms(total) = 0.14714E-01 rms(broyden)= 0.14712E-01
rms(prec ) = 0.22641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7671
3.5344 2.6763 1.8243 1.0278 1.0278 1.1397 1.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3079.51862737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04694697
PAW double counting = 5936.01067555 -5874.57487579
entropy T*S EENTRO = 0.01474840
eigenvalues EBANDS = -569.49546722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07596799 eV
energy without entropy = -91.09071639 energy(sigma->0) = -91.08088412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3760093E-02 (-0.2682900E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0646005 magnetization
Broyden mixing:
rms(total) = 0.55684E-02 rms(broyden)= 0.55615E-02
rms(prec ) = 0.99034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8072
4.3007 2.5567 2.2125 1.1303 1.1303 0.9987 0.9987 1.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3081.26293795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07399414
PAW double counting = 5942.35052097 -5880.92010715
entropy T*S EENTRO = 0.01471764
eigenvalues EBANDS = -567.77654720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07972808 eV
energy without entropy = -91.09444572 energy(sigma->0) = -91.08463396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2566251E-02 (-0.6279478E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0638712 magnetization
Broyden mixing:
rms(total) = 0.59237E-02 rms(broyden)= 0.59227E-02
rms(prec ) = 0.82583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8933
5.2843 2.5797 2.4989 1.5070 1.0927 1.0927 0.9123 1.0363 1.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3082.07647441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09737115
PAW double counting = 5953.35253787 -5891.92393581
entropy T*S EENTRO = 0.01470308
eigenvalues EBANDS = -566.98712769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08229433 eV
energy without entropy = -91.09699742 energy(sigma->0) = -91.08719536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2563391E-02 (-0.3042743E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0643341 magnetization
Broyden mixing:
rms(total) = 0.34866E-02 rms(broyden)= 0.34863E-02
rms(prec ) = 0.48067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9934
6.3402 2.7907 2.5259 2.0180 1.1146 1.1146 0.9580 0.9580 1.0570 1.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3082.25037141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09367654
PAW double counting = 5949.99791065 -5888.57019311
entropy T*S EENTRO = 0.01470831
eigenvalues EBANDS = -566.81122018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08485773 eV
energy without entropy = -91.09956604 energy(sigma->0) = -91.08976050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1062501E-02 (-0.4213732E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0661475 magnetization
Broyden mixing:
rms(total) = 0.30572E-02 rms(broyden)= 0.30550E-02
rms(prec ) = 0.39213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0170
6.6666 3.1980 2.6094 2.0011 1.1256 1.1256 1.3099 1.1593 1.1593 0.9160
0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3082.01559443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07459917
PAW double counting = 5941.53527547 -5880.10402779
entropy T*S EENTRO = 0.01469846
eigenvalues EBANDS = -567.03150258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08592023 eV
energy without entropy = -91.10061869 energy(sigma->0) = -91.09081971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.4832130E-03 (-0.1195925E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0654678 magnetization
Broyden mixing:
rms(total) = 0.10779E-02 rms(broyden)= 0.10767E-02
rms(prec ) = 0.13921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0225
7.1306 3.5058 2.6039 2.2456 1.7114 1.1111 1.1111 1.1079 1.1079 0.9018
0.9018 0.8304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3082.08119963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07835057
PAW double counting = 5945.06929953 -5883.63926085
entropy T*S EENTRO = 0.01468361
eigenvalues EBANDS = -566.96890814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08640344 eV
energy without entropy = -91.10108705 energy(sigma->0) = -91.09129798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1703205E-03 (-0.2744556E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0653754 magnetization
Broyden mixing:
rms(total) = 0.75105E-03 rms(broyden)= 0.75087E-03
rms(prec ) = 0.97130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0375
7.3923 3.9945 2.4777 2.4777 1.8875 1.0759 1.0759 1.1309 1.1309 1.0052
1.0052 0.9166 0.9166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3082.04402023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07669179
PAW double counting = 5945.31140730 -5883.88106102
entropy T*S EENTRO = 0.01468514
eigenvalues EBANDS = -567.00490821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08657376 eV
energy without entropy = -91.10125890 energy(sigma->0) = -91.09146881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.7413460E-04 (-0.1092570E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0652437 magnetization
Broyden mixing:
rms(total) = 0.24010E-03 rms(broyden)= 0.23965E-03
rms(prec ) = 0.36367E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0801
7.7322 4.4376 2.6561 2.6561 1.7420 1.7420 1.1202 1.1202 1.1442 1.1442
0.9211 0.9211 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3082.04480155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07722564
PAW double counting = 5945.79458714 -5884.36456135
entropy T*S EENTRO = 0.01469394
eigenvalues EBANDS = -567.00442318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08664790 eV
energy without entropy = -91.10134184 energy(sigma->0) = -91.09154588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4953408E-04 (-0.7771567E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0652807 magnetization
Broyden mixing:
rms(total) = 0.26839E-03 rms(broyden)= 0.26829E-03
rms(prec ) = 0.34012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0468
7.8479 4.6994 2.7641 2.4954 1.9463 1.9463 1.0868 1.0868 1.1318 1.1318
0.9830 0.9830 0.9277 0.9277 0.7445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3082.03033692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07648326
PAW double counting = 5945.75177849 -5884.32169698
entropy T*S EENTRO = 0.01469480
eigenvalues EBANDS = -567.01825154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08669743 eV
energy without entropy = -91.10139223 energy(sigma->0) = -91.09159570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.9143732E-05 (-0.1278256E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0652807 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1114.80548027
-Hartree energ DENC = -3082.03311111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07663101
PAW double counting = 5945.86357002 -5884.43347505
entropy T*S EENTRO = 0.01469212
eigenvalues EBANDS = -567.01564505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08670657 eV
energy without entropy = -91.10139870 energy(sigma->0) = -91.09160395
--------------------------------------------------------------------------------------------------------
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 -79.6950 2 -79.6422 3 -79.7119 4 -79.7578 5 -93.1341
6 -93.0521 7 -93.1801 8 -93.1630 9 -39.7683 10 -39.6993
11 -39.6093 12 -39.5698 13 -39.6766 14 -39.6765 15 -40.5023
16 -39.7066 17 -39.7245 18 -40.5794
E-fermi : -5.7102 XC(G=0): -2.5741 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3443 2.00000
2 -23.8216 2.00000
3 -23.7814 2.00000
4 -23.2378 2.00000
5 -14.3105 2.00000
6 -13.1073 2.00000
7 -13.0140 2.00000
8 -11.0692 2.00000
9 -10.4578 2.00000
10 -9.8576 2.00000
11 -9.6121 2.00000
12 -9.2870 2.00000
13 -9.1354 2.00000
14 -8.9236 2.00000
15 -8.6265 2.00000
16 -8.4985 2.00000
17 -8.0734 2.00000
18 -7.6365 2.00000
19 -7.5977 2.00000
20 -7.1441 2.00000
21 -6.9616 2.00000
22 -6.7437 2.00000
23 -6.2242 2.00168
24 -6.1534 2.00749
25 -5.8739 1.98906
26 0.1740 0.00000
27 0.3395 0.00000
28 0.4561 0.00000
29 0.6107 0.00000
30 0.8185 0.00000
31 1.3366 0.00000
32 1.4506 0.00000
33 1.4906 0.00000
34 1.5869 0.00000
35 1.7451 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3447 2.00000
2 -23.8221 2.00000
3 -23.7818 2.00000
4 -23.2383 2.00000
5 -14.3106 2.00000
6 -13.1077 2.00000
7 -13.0142 2.00000
8 -11.0698 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.763 20.569 0.053 0.025 -0.006 -0.067 -0.032 0.008
-0.042 0.053 -10.252 0.014 -0.040 12.664 -0.018 0.053
-0.020 0.025 0.014 -10.252 0.062 -0.018 12.665 -0.083
0.005 -0.006 -0.040 0.062 -10.345 0.053 -0.083 12.789
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total augmentation occupancy for first ion, spin component: 1
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0.574 0.140 0.136 0.064 -0.016 0.027 0.013 -0.003
0.147 0.136 2.268 -0.029 0.078 0.282 -0.019 0.054
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-0.007 -0.003 0.054 -0.084 0.411 0.015 -0.024 0.077
------------------------ 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 88.32712 1253.50213 -227.02588 -50.59860 -73.54673 -739.18606
Hartree 802.25024 1694.34347 585.44806 -47.40422 -48.24653 -480.02764
E(xc) -204.78525 -204.20139 -205.06030 -0.03345 -0.12141 -0.67554
Local -1469.27378 -3506.52793 -946.97574 100.29307 117.71929 1194.23040
n-local 13.80300 14.83497 15.77780 0.53105 0.03705 0.54948
augment 7.75968 6.91813 7.86434 -0.14159 0.11331 0.77844
Kinetic 752.13639 733.46632 759.19212 -4.19981 4.14201 24.84421
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2495425 -0.1312477 -3.2465438 -1.5535521 0.0969987 0.5133014
in kB -3.6041659 -0.2102820 -5.2015388 -2.4890660 0.1554091 0.8223999
external PRESSURE = -3.0053289 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
-----------------------------------------------------------------------------------------------
-.381E+02 0.192E+03 0.647E+02 0.402E+02 -.209E+03 -.728E+02 -.202E+01 0.171E+02 0.802E+01 0.159E-04 -.223E-03 0.223E-03
-.127E+03 -.422E+02 0.164E+03 0.130E+03 0.440E+02 -.182E+03 -.321E+01 -.174E+01 0.184E+02 0.246E-03 0.148E-03 -.224E-03
0.740E+02 0.661E+02 -.196E+03 -.696E+02 -.725E+02 0.216E+03 -.442E+01 0.641E+01 -.199E+02 -.295E-04 -.180E-03 0.793E-03
0.924E+02 -.144E+03 0.704E+01 -.104E+03 0.152E+03 -.143E+02 0.114E+02 -.723E+01 0.708E+01 0.167E-03 0.251E-03 0.452E-03
0.118E+03 0.144E+03 -.112E+02 -.120E+03 -.145E+03 0.109E+02 0.278E+01 0.201E+01 0.273E+00 -.420E-03 0.503E-03 0.922E-03
-.168E+03 0.810E+02 0.388E+02 0.171E+03 -.811E+02 -.390E+02 -.332E+01 -.151E+00 0.258E+00 0.375E-03 0.118E-03 -.107E-03
0.108E+03 -.881E+02 -.136E+03 -.110E+03 0.895E+02 0.138E+03 0.169E+01 -.129E+01 -.250E+01 -.148E-03 -.105E-02 0.774E-03
-.723E+02 -.159E+03 0.586E+02 0.758E+02 0.161E+03 -.600E+02 -.344E+01 -.214E+01 0.134E+01 0.503E-03 0.299E-03 -.319E-03
0.110E+02 0.423E+02 -.280E+02 -.111E+02 -.451E+02 0.299E+02 0.728E-01 0.268E+01 -.186E+01 -.483E-04 -.353E-04 0.598E-04
0.460E+02 0.145E+02 0.277E+02 -.486E+02 -.144E+02 -.299E+02 0.247E+01 -.163E+00 0.202E+01 -.536E-04 -.498E-05 0.534E-04
-.308E+02 0.241E+02 0.404E+02 0.321E+02 -.255E+02 -.430E+02 -.126E+01 0.125E+01 0.268E+01 0.615E-04 -.484E-04 -.777E-04
-.458E+02 0.757E+01 -.294E+02 0.479E+02 -.752E+01 0.317E+02 -.201E+01 -.156E+00 -.239E+01 0.689E-04 0.138E-04 0.608E-04
0.511E+02 -.155E+02 -.104E+02 -.541E+02 0.160E+02 0.102E+02 0.309E+01 -.577E+00 0.196E+00 -.521E-04 -.423E-04 0.108E-03
-.619E+01 -.235E+02 -.490E+02 0.741E+01 0.247E+02 0.516E+02 -.122E+01 -.119E+01 -.268E+01 -.576E-05 -.119E-04 0.775E-04
-.329E+00 -.299E+02 0.230E+02 0.313E+01 0.333E+02 -.263E+02 -.283E+01 -.294E+01 0.315E+01 0.297E-04 0.598E-04 0.341E-04
-.142E+01 -.307E+02 0.449E+02 0.755E+00 0.322E+02 -.477E+02 0.354E+00 -.149E+01 0.285E+01 0.386E-04 0.806E-04 -.606E-04
-.388E+02 -.342E+02 -.185E+02 0.411E+02 0.358E+02 0.204E+02 -.215E+01 -.162E+01 -.174E+01 0.768E-05 0.578E-04 0.703E-05
0.291E+02 -.154E+02 -.308E+01 -.322E+02 0.126E+02 0.633E+01 0.295E+01 0.295E+01 -.314E+01 0.324E-04 0.122E-03 0.181E-04
-----------------------------------------------------------------------------------------------
0.109E+01 -.117E+02 -.121E+02 0.142E-13 0.338E-13 -.222E-13 -.109E+01 0.117E+02 0.121E+02 0.788E-03 0.527E-04 0.279E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70031 2.22817 4.91505 0.022851 -0.004799 -0.073838
5.60654 4.65078 4.04755 0.072093 0.055799 -0.061150
3.25315 3.52535 6.78667 -0.020925 -0.035662 0.058530
3.70428 5.82785 5.45158 0.020961 0.056052 -0.135875
3.30660 2.22000 5.78352 0.081227 0.150901 0.001086
6.00076 3.12489 4.45908 0.240922 -0.235594 0.037449
2.98278 5.14575 6.76078 -0.042123 0.111565 0.050973
5.03850 6.10964 4.52027 0.014182 -0.266480 0.001538
3.27296 1.00461 6.62271 0.009562 -0.113045 0.054199
2.16041 2.29438 4.84603 -0.094723 -0.055197 -0.100266
6.58509 2.52987 3.23190 0.011737 -0.164313 0.069719
6.96018 3.19225 5.60010 0.019501 -0.099038 -0.019112
1.51823 5.41903 6.66329 0.094707 -0.022658 -0.035728
3.55644 5.70622 8.01650 0.005969 -0.011357 -0.061552
3.50345 8.25244 4.29596 -0.029644 0.408446 -0.156490
4.83539 6.81109 3.22965 -0.312629 0.037510 0.103634
6.02849 6.85188 5.33274 0.116149 0.044608 0.152013
3.08729 7.83100 4.74719 -0.209818 0.143263 0.114868
-----------------------------------------------------------------------------------
total drift: 0.001825 0.000311 0.007534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0867065728 eV
energy without entropy= -91.1013986973 energy(sigma->0) = -91.09160395
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.237 2.985 0.005 4.226
3 1.238 2.970 0.005 4.213
4 1.233 2.979 0.005 4.217
5 0.674 0.961 0.306 1.941
6 0.672 0.963 0.313 1.949
7 0.672 0.955 0.306 1.932
8 0.673 0.957 0.307 1.938
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
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 0.152
14 0.152 0.001 0.000 0.152
15 0.160 0.001 0.000 0.162
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.154
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.25 26.18
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 153.586
User time (sec): 152.726
System time (sec): 0.860
Elapsed time (sec): 153.800
Maximum memory used (kb): 891728.
Average memory used (kb): N/A
Minor page faults: 174365
Major page faults: 0
Voluntary context switches: 3633