./iterations/neb0_image07_iter143_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 03:09:16
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 0.471 0.236 0.493- 6 1.64 5 1.64
2 0.593 0.467 0.417- 6 1.64 8 1.66
3 0.314 0.351 0.679- 7 1.64 5 1.65
4 0.358 0.559 0.518- 8 1.64 7 1.64
5 0.331 0.222 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.308 0.450- 12 1.48 11 1.48 1 1.64 2 1.64
7 0.294 0.513 0.662- 13 1.48 14 1.48 3 1.64 4 1.64
8 0.499 0.602 0.444- 16 1.48 17 1.49 4 1.64 2 1.66
9 0.335 0.099 0.660- 5 1.49
10 0.217 0.217 0.481- 5 1.49
11 0.661 0.236 0.330- 6 1.48
12 0.708 0.294 0.561- 6 1.48
13 0.150 0.546 0.658- 7 1.48
14 0.368 0.584 0.769- 7 1.48
15 0.349 0.866 0.469- 18 0.76
16 0.452 0.669 0.321- 8 1.48
17 0.581 0.692 0.530- 8 1.49
18 0.318 0.810 0.510- 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)
0.471216890 0.235722390 0.492693630
0.592967660 0.467488020 0.417382470
0.314489330 0.351398650 0.678959960
0.358051610 0.559060470 0.517653980
0.331248060 0.222424020 0.577626330
0.611629270 0.307757830 0.449788440
0.293905080 0.513233980 0.661911470
0.498759380 0.601579110 0.444290090
0.335006960 0.098634170 0.660119900
0.217159960 0.217314550 0.481275260
0.660937490 0.235754320 0.330204720
0.708023500 0.294238510 0.561311100
0.149771910 0.546048650 0.657990390
0.367762900 0.584158940 0.769016820
0.349251070 0.866354100 0.469397300
0.451633130 0.668516030 0.321074080
0.580512060 0.692382340 0.530061370
0.317759770 0.810451770 0.510300590
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)
0.47121689 0.23572239 0.49269363
0.59296766 0.46748802 0.41738247
0.31448933 0.35139865 0.67895996
0.35805161 0.55906047 0.51765398
0.33124806 0.22242402 0.57762633
0.61162927 0.30775783 0.44978844
0.29390508 0.51323398 0.66191147
0.49875938 0.60157911 0.44429009
0.33500696 0.09863417 0.66011990
0.21715996 0.21731455 0.48127526
0.66093749 0.23575432 0.33020472
0.70802350 0.29423851 0.56131110
0.14977191 0.54604865 0.65799039
0.36776290 0.58415894 0.76901682
0.34925107 0.86635410 0.46939730
0.45163313 0.66851603 0.32107408
0.58051206 0.69238234 0.53006137
0.31775977 0.81045177 0.51030059
position of ions in cartesian coordinates (Angst):
4.71216890 2.35722390 4.92693630
5.92967660 4.67488020 4.17382470
3.14489330 3.51398650 6.78959960
3.58051610 5.59060470 5.17653980
3.31248060 2.22424020 5.77626330
6.11629270 3.07757830 4.49788440
2.93905080 5.13233980 6.61911470
4.98759380 6.01579110 4.44290090
3.35006960 0.98634170 6.60119900
2.17159960 2.17314550 4.81275260
6.60937490 2.35754320 3.30204720
7.08023500 2.94238510 5.61311100
1.49771910 5.46048650 6.57990390
3.67762900 5.84158940 7.69016820
3.49251070 8.66354100 4.69397300
4.51633130 6.68516030 3.21074080
5.80512060 6.92382340 5.30061370
3.17759770 8.10451770 5.10300590
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4054 (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 : 632
total energy-change (2. order) : 0.3725859E+03 (-0.1431773E+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 = 1111.23498131
-Hartree energ DENC = -2902.00526954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23546543
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01005322
eigenvalues EBANDS = -269.59405773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.58588425 eV
energy without entropy = 372.59593747 energy(sigma->0) = 372.58923532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3686957E+03 (-0.3563972E+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 = 1111.23498131
-Hartree energ DENC = -2902.00526954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23546543
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01048888
eigenvalues EBANDS = -638.31033172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.89015235 eV
energy without entropy = 3.87966347 energy(sigma->0) = 3.88665606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003694E+03 (-0.1000479E+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 = 1111.23498131
-Hartree energ DENC = -2902.00526954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23546543
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01525622
eigenvalues EBANDS = -738.68450509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.47925367 eV
energy without entropy = -96.49450990 energy(sigma->0) = -96.48433908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4568666E+01 (-0.4555445E+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 = 1111.23498131
-Hartree energ DENC = -2902.00526954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23546543
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01818295
eigenvalues EBANDS = -743.25609735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04791921 eV
energy without entropy = -101.06610216 energy(sigma->0) = -101.05398019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9203642E-01 (-0.9198711E-01)
number of electron 50.0000059 magnetization
augmentation part 2.6948465 magnetization
Broyden mixing:
rms(total) = 0.22693E+01 rms(broyden)= 0.22684E+01
rms(prec ) = 0.27703E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -2902.00526954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23546543
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01788073
eigenvalues EBANDS = -743.34783156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13995563 eV
energy without entropy = -101.15783636 energy(sigma->0) = -101.14591587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8607957E+01 (-0.3063192E+01)
number of electron 50.0000054 magnetization
augmentation part 2.1290050 magnetization
Broyden mixing:
rms(total) = 0.11877E+01 rms(broyden)= 0.11874E+01
rms(prec ) = 0.13197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
1.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3003.59626496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02723220
PAW double counting = 3159.56800655 -3097.95408810
entropy T*S EENTRO = 0.01699998
eigenvalues EBANDS = -638.46401704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.53199886 eV
energy without entropy = -92.54899884 energy(sigma->0) = -92.53766552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8561983E+00 (-0.1690741E+00)
number of electron 50.0000054 magnetization
augmentation part 2.0422007 magnetization
Broyden mixing:
rms(total) = 0.47987E+00 rms(broyden)= 0.47981E+00
rms(prec ) = 0.58380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
1.1138 1.4457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3030.25327538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19585775
PAW double counting = 4882.53943936 -4821.05600995
entropy T*S EENTRO = 0.01502798
eigenvalues EBANDS = -612.98697286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67580060 eV
energy without entropy = -91.69082858 energy(sigma->0) = -91.68080993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3750975E+00 (-0.5421918E-01)
number of electron 50.0000053 magnetization
augmentation part 2.0617505 magnetization
Broyden mixing:
rms(total) = 0.16254E+00 rms(broyden)= 0.16253E+00
rms(prec ) = 0.22167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1941 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3045.94182104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48722322
PAW double counting = 5655.31491986 -5593.84286651
entropy T*S EENTRO = 0.01349821
eigenvalues EBANDS = -598.20178935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30070311 eV
energy without entropy = -91.31420132 energy(sigma->0) = -91.30520251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8183058E-01 (-0.1278729E-01)
number of electron 50.0000053 magnetization
augmentation part 2.0636070 magnetization
Broyden mixing:
rms(total) = 0.42303E-01 rms(broyden)= 0.42284E-01
rms(prec ) = 0.85530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
2.4349 1.0966 1.0966 1.6655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3061.71483978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47981652
PAW double counting = 5955.62754645 -5894.21024163
entropy T*S EENTRO = 0.01313286
eigenvalues EBANDS = -583.28441945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21887253 eV
energy without entropy = -91.23200539 energy(sigma->0) = -91.22325015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9009420E-02 (-0.4230946E-02)
number of electron 50.0000053 magnetization
augmentation part 2.0535702 magnetization
Broyden mixing:
rms(total) = 0.29501E-01 rms(broyden)= 0.29489E-01
rms(prec ) = 0.52901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6698
2.5226 2.5226 0.9621 1.1709 1.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3071.50425798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86220181
PAW double counting = 5971.60748088 -5910.20371303
entropy T*S EENTRO = 0.01318312
eigenvalues EBANDS = -573.85489043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20986311 eV
energy without entropy = -91.22304623 energy(sigma->0) = -91.21425748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4775190E-02 (-0.1288640E-02)
number of electron 50.0000053 magnetization
augmentation part 2.0608394 magnetization
Broyden mixing:
rms(total) = 0.15571E-01 rms(broyden)= 0.15563E-01
rms(prec ) = 0.30360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6417
2.7579 1.9058 1.9058 0.9572 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3073.07247017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77425696
PAW double counting = 5885.61753943 -5824.16592510
entropy T*S EENTRO = 0.01321735
eigenvalues EBANDS = -572.25138928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21463830 eV
energy without entropy = -91.22785565 energy(sigma->0) = -91.21904408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2590081E-02 (-0.2556525E-03)
number of electron 50.0000053 magnetization
augmentation part 2.0600281 magnetization
Broyden mixing:
rms(total) = 0.96336E-02 rms(broyden)= 0.96329E-02
rms(prec ) = 0.18965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7667
3.5171 2.5117 2.0609 1.1533 1.1533 0.9549 1.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3075.87698669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87844305
PAW double counting = 5911.03583617 -5849.58570590
entropy T*S EENTRO = 0.01314241
eigenvalues EBANDS = -569.55208992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21722838 eV
energy without entropy = -91.23037079 energy(sigma->0) = -91.22160918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3817411E-02 (-0.1524743E-03)
number of electron 50.0000053 magnetization
augmentation part 2.0583221 magnetization
Broyden mixing:
rms(total) = 0.46020E-02 rms(broyden)= 0.45992E-02
rms(prec ) = 0.92517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7794
3.9260 2.3670 2.3670 0.9411 1.1553 1.1553 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3077.67459223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89569296
PAW double counting = 5907.68139905 -5846.22865983
entropy T*S EENTRO = 0.01312832
eigenvalues EBANDS = -567.77814656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22104579 eV
energy without entropy = -91.23417411 energy(sigma->0) = -91.22542190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2911842E-02 (-0.5035888E-04)
number of electron 50.0000053 magnetization
augmentation part 2.0587485 magnetization
Broyden mixing:
rms(total) = 0.30289E-02 rms(broyden)= 0.30274E-02
rms(prec ) = 0.57870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8981
5.3026 2.6174 2.3956 0.9201 1.2412 1.1909 1.1909 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3078.14162088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89671991
PAW double counting = 5910.07192061 -5848.61902683
entropy T*S EENTRO = 0.01319356
eigenvalues EBANDS = -567.31527652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22395763 eV
energy without entropy = -91.23715119 energy(sigma->0) = -91.22835549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1964845E-02 (-0.3279166E-04)
number of electron 50.0000053 magnetization
augmentation part 2.0575718 magnetization
Broyden mixing:
rms(total) = 0.33931E-02 rms(broyden)= 0.33920E-02
rms(prec ) = 0.48250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9115
5.8558 2.7045 2.2642 2.0010 0.9531 0.9531 1.1202 1.1202 1.0716 1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3078.51914707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90677661
PAW double counting = 5915.59678246 -5854.14747697
entropy T*S EENTRO = 0.01319607
eigenvalues EBANDS = -566.94618608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22592248 eV
energy without entropy = -91.23911855 energy(sigma->0) = -91.23032117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1183868E-02 (-0.1965450E-04)
number of electron 50.0000053 magnetization
augmentation part 2.0584297 magnetization
Broyden mixing:
rms(total) = 0.83744E-03 rms(broyden)= 0.83561E-03
rms(prec ) = 0.18418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0314
6.9043 3.2305 2.5502 1.9400 1.4148 0.9491 0.9491 1.1532 1.1532 1.0507
1.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3078.37478560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89187223
PAW double counting = 5909.63511501 -5848.18336917
entropy T*S EENTRO = 0.01318660
eigenvalues EBANDS = -567.07925792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22710635 eV
energy without entropy = -91.24029295 energy(sigma->0) = -91.23150188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.6165006E-03 (-0.5228687E-05)
number of electron 50.0000053 magnetization
augmentation part 2.0585763 magnetization
Broyden mixing:
rms(total) = 0.96673E-03 rms(broyden)= 0.96649E-03
rms(prec ) = 0.13543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0958
7.2408 3.7437 2.6026 2.4067 1.7687 1.0862 1.0862 1.1268 1.1268 0.9394
1.0110 1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3078.36541479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89104976
PAW double counting = 5910.10881239 -5848.65704558
entropy T*S EENTRO = 0.01319142
eigenvalues EBANDS = -567.08844855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22772285 eV
energy without entropy = -91.24091427 energy(sigma->0) = -91.23211999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.2863786E-03 (-0.3318281E-05)
number of electron 50.0000053 magnetization
augmentation part 2.0585267 magnetization
Broyden mixing:
rms(total) = 0.58950E-03 rms(broyden)= 0.58934E-03
rms(prec ) = 0.74781E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1234
7.5484 4.3222 2.6218 2.6218 1.7760 1.0643 1.0643 1.3756 1.1659 1.1659
0.9391 0.9391 0.9994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3078.32827779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88931363
PAW double counting = 5909.71843952 -5848.26666922
entropy T*S EENTRO = 0.01320020
eigenvalues EBANDS = -567.12414807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22800923 eV
energy without entropy = -91.24120943 energy(sigma->0) = -91.23240929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5355897E-04 (-0.7420026E-06)
number of electron 50.0000053 magnetization
augmentation part 2.0583767 magnetization
Broyden mixing:
rms(total) = 0.29989E-03 rms(broyden)= 0.29970E-03
rms(prec ) = 0.39688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0600
7.7196 4.4423 2.6735 2.4129 1.8313 1.1057 1.1057 1.3198 1.1663 1.1663
0.9995 0.9995 0.9486 0.9486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3078.34833340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89065931
PAW double counting = 5910.65372499 -5849.20235993
entropy T*S EENTRO = 0.01319644
eigenvalues EBANDS = -567.10508270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22806279 eV
energy without entropy = -91.24125923 energy(sigma->0) = -91.23246160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1203350E-04 (-0.3095041E-06)
number of electron 50.0000053 magnetization
augmentation part 2.0583132 magnetization
Broyden mixing:
rms(total) = 0.21460E-03 rms(broyden)= 0.21441E-03
rms(prec ) = 0.28969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0482
7.8196 4.6375 2.6855 2.3182 1.9405 1.7167 1.0845 1.0845 1.1875 1.1875
1.1072 1.1072 0.9680 0.9680 0.9113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3078.35358273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89106251
PAW double counting = 5910.83801272 -5849.38670081
entropy T*S EENTRO = 0.01319249
eigenvalues EBANDS = -567.10019151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22807482 eV
energy without entropy = -91.24126730 energy(sigma->0) = -91.23247231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1606007E-04 (-0.2002239E-06)
number of electron 50.0000053 magnetization
augmentation part 2.0583466 magnetization
Broyden mixing:
rms(total) = 0.14264E-03 rms(broyden)= 0.14260E-03
rms(prec ) = 0.18626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0633
7.9868 4.9121 2.9516 2.6508 2.1407 1.8806 1.1112 1.1112 1.1948 1.1948
1.1077 1.1077 0.9275 0.9275 0.9042 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3078.34781222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89080473
PAW double counting = 5910.74798741 -5849.29661492
entropy T*S EENTRO = 0.01319326
eigenvalues EBANDS = -567.10578164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22809088 eV
energy without entropy = -91.24128414 energy(sigma->0) = -91.23248863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.5244746E-05 (-0.9400199E-07)
number of electron 50.0000053 magnetization
augmentation part 2.0583466 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.23498131
-Hartree energ DENC = -3078.34544335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89069004
PAW double counting = 5910.67047404 -5849.21909758
entropy T*S EENTRO = 0.01319431
eigenvalues EBANDS = -567.10804609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22809612 eV
energy without entropy = -91.24129044 energy(sigma->0) = -91.23249423
--------------------------------------------------------------------------------------------------------
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 -79.6970 2 -79.7015 3 -79.7309 4 -79.7257 5 -93.1653
6 -93.0752 7 -93.1582 8 -93.1792 9 -39.6828 10 -39.6378
11 -39.6282 12 -39.5690 13 -39.8185 14 -39.8122 15 -40.4699
16 -39.7422 17 -39.6658 18 -40.5154
E-fermi : -5.6986 XC(G=0): -2.5769 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3578 2.00000
2 -23.8061 2.00000
3 -23.7870 2.00000
4 -23.2449 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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-0.001 0.001 -0.042 0.062 -10.354 0.056 -0.082 12.800
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0.001 -0.001 0.056 -0.082 12.800 -0.075 0.110 -15.746
total augmentation occupancy for first ion, spin component: 1
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0.005 0.001 0.081 -0.121 2.493 0.056 -0.084 0.427
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0.002 0.001 0.056 -0.084 0.427 0.016 -0.024 0.081
------------------------ 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 283.43423 1178.72921 -350.93058 -54.84394 -109.18066 -713.18350
Hartree 947.66504 1643.17310 487.50767 -48.24610 -71.35968 -464.38596
E(xc) -204.56702 -204.08111 -204.89750 0.02559 -0.15058 -0.66376
Local -1807.38934 -3382.69836 -725.79256 105.55813 174.83278 1153.10340
n-local 15.68245 15.30956 14.39108 -0.36780 0.50109 1.57119
augment 7.41771 6.95351 7.99886 -0.02407 0.10054 0.68552
Kinetic 747.15734 732.32468 762.55012 -1.94999 5.08696 22.31368
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0665410 -2.7563530 -1.6398514 0.1518155 -0.1695590 -0.5594344
in kB -4.9131424 -4.4161663 -2.6273327 0.2432353 -0.2716636 -0.8963131
external PRESSURE = -3.9855471 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
-----------------------------------------------------------------------------------------------
-.317E+02 0.178E+03 0.650E+02 0.314E+02 -.190E+03 -.732E+02 0.250E-02 0.118E+02 0.830E+01 0.503E-04 -.501E-04 0.282E-04
-.176E+03 -.633E+02 0.124E+03 0.190E+03 0.694E+02 -.135E+03 -.146E+02 -.572E+01 0.106E+02 0.297E-03 0.218E-03 -.255E-03
0.873E+02 0.654E+02 -.209E+03 -.861E+02 -.724E+02 0.231E+03 -.130E+01 0.681E+01 -.222E+02 -.174E-03 0.433E-04 0.239E-03
0.118E+03 -.122E+03 0.612E+02 -.133E+03 0.123E+03 -.753E+02 0.152E+02 -.867E+00 0.142E+02 0.129E-03 0.151E-03 0.110E-03
0.109E+03 0.150E+03 -.108E+02 -.112E+03 -.153E+03 0.106E+02 0.256E+01 0.238E+01 0.162E+00 -.329E-03 0.389E-04 0.321E-03
-.163E+03 0.873E+02 0.401E+02 0.166E+03 -.896E+02 -.397E+02 -.328E+01 0.213E+01 -.361E+00 0.304E-03 0.485E-03 -.193E-03
0.104E+03 -.103E+03 -.135E+03 -.105E+03 0.105E+03 0.136E+03 0.878E+00 -.198E+01 -.143E+01 -.359E-04 -.144E-03 0.257E-03
-.627E+02 -.157E+03 0.697E+02 0.625E+02 0.161E+03 -.698E+02 0.428E+00 -.412E+01 0.129E+00 0.336E-03 -.156E-03 -.150E-03
0.832E+01 0.424E+02 -.279E+02 -.819E+01 -.449E+02 0.297E+02 -.696E-01 0.267E+01 -.176E+01 -.238E-04 -.340E-04 0.255E-04
0.442E+02 0.179E+02 0.280E+02 -.465E+02 -.180E+02 -.300E+02 0.240E+01 0.127E+00 0.202E+01 -.214E-04 -.490E-06 0.220E-04
-.281E+02 0.273E+02 0.398E+02 0.292E+02 -.288E+02 -.425E+02 -.107E+01 0.160E+01 0.259E+01 0.291E-04 0.747E-05 -.378E-04
-.441E+02 0.131E+02 -.293E+02 0.463E+02 -.133E+02 0.318E+02 -.209E+01 0.303E+00 -.241E+01 0.273E-04 0.297E-04 0.276E-05
0.505E+02 -.180E+02 -.117E+02 -.538E+02 0.187E+02 0.116E+02 0.316E+01 -.716E+00 0.107E+00 0.695E-05 -.132E-04 0.420E-04
-.106E+02 -.285E+02 -.468E+02 0.122E+02 0.300E+02 0.494E+02 -.162E+01 -.155E+01 -.230E+01 -.243E-05 0.123E-04 0.345E-04
-.460E+00 -.242E+02 0.163E+02 0.232E+01 0.277E+02 -.187E+02 -.201E+01 -.362E+01 0.265E+01 0.109E-04 -.164E-04 0.356E-04
0.647E+01 -.299E+02 0.458E+02 -.729E+01 0.313E+02 -.487E+02 0.112E+01 -.150E+01 0.265E+01 0.337E-04 0.233E-04 -.273E-04
-.326E+02 -.383E+02 -.189E+02 0.343E+02 0.401E+02 0.207E+02 -.174E+01 -.191E+01 -.180E+01 -.208E-04 -.385E-05 -.190E-04
0.204E+02 -.653E+01 -.886E+01 -.224E+02 0.326E+01 0.113E+02 0.208E+01 0.360E+01 -.264E+01 0.435E-04 0.514E-04 0.266E-05
-----------------------------------------------------------------------------------------------
0.102E-01 -.939E+01 -.858E+01 0.426E-13 -.977E-14 -.568E-13 -.174E-01 0.940E+01 0.860E+01 0.662E-03 0.642E-03 0.437E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71217 2.35722 4.92694 -0.292536 -0.118003 0.052486
5.92968 4.67488 4.17382 -0.407241 0.413107 -0.151817
3.14489 3.51399 6.78960 -0.081255 -0.185937 0.144813
3.58052 5.59060 5.17654 -0.025883 -0.008191 0.090853
3.31248 2.22424 5.77626 0.060602 -0.085092 -0.072601
6.11629 3.07758 4.49788 0.092913 -0.124829 0.030477
2.93905 5.13234 6.61911 0.113236 0.048315 -0.155950
4.98759 6.01579 4.44290 0.267924 -0.241948 0.048675
3.35007 0.98634 6.60120 0.054706 0.082227 0.012524
2.17160 2.17315 4.81275 0.081311 0.050313 0.025931
6.60937 2.35754 3.30205 0.024395 0.089135 -0.165594
7.08024 2.94239 5.61311 0.112076 0.026548 0.148862
1.49772 5.46049 6.57990 -0.128821 0.030028 0.065294
3.67763 5.84159 7.69017 -0.029068 -0.022152 0.205947
3.49251 8.66354 4.69397 -0.152611 -0.161103 0.188756
4.51633 6.68516 3.21074 0.297407 -0.106483 -0.261147
5.80512 6.92382 5.30061 -0.082263 -0.015668 -0.017739
3.17760 8.10452 5.10301 0.095107 0.329734 -0.189770
-----------------------------------------------------------------------------------
total drift: -0.006624 0.010541 0.013061
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2280961241 eV
energy without entropy= -91.2412904387 energy(sigma->0) = -91.23249423
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.983 0.004 4.220
2 1.235 2.968 0.005 4.208
3 1.239 2.968 0.006 4.213
4 1.238 2.974 0.005 4.217
5 0.671 0.953 0.303 1.927
6 0.672 0.962 0.314 1.947
7 0.677 0.967 0.308 1.952
8 0.674 0.949 0.299 1.922
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.154 0.001 0.000 0.154
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.155 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.17 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.860
User time (sec): 158.032
System time (sec): 0.828
Elapsed time (sec): 159.024
Maximum memory used (kb): 893832.
Average memory used (kb): N/A
Minor page faults: 171922
Major page faults: 0
Voluntary context switches: 3782