./iterations/neb0_image07_iter111_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 01:39:23
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 0.224 0.491- 5 1.64 6 1.64
2 0.563 0.465 0.406- 8 1.63 6 1.63
3 0.324 0.353 0.678- 7 1.64 5 1.64
4 0.370 0.581 0.543- 7 1.64 8 1.65
5 0.331 0.222 0.578- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.601 0.312 0.446- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.298 0.515 0.675- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.504 0.610 0.451- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.328 0.100 0.662- 5 1.48
10 0.216 0.228 0.485- 5 1.48
11 0.658 0.251 0.324- 6 1.48
12 0.697 0.318 0.560- 6 1.49
13 0.152 0.542 0.666- 7 1.49
14 0.356 0.572 0.799- 7 1.49
15 0.350 0.828 0.432- 18 0.75
16 0.481 0.680 0.323- 8 1.48
17 0.601 0.687 0.533- 8 1.49
18 0.310 0.784 0.478- 15 0.75
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)
0.469949050 0.223839190 0.491311440
0.562643230 0.465246900 0.405864660
0.324440940 0.352605850 0.678189860
0.369913740 0.581060330 0.542822150
0.330892280 0.222206720 0.578182490
0.601183310 0.311923360 0.446395580
0.298195940 0.514828470 0.674880940
0.503746970 0.610392450 0.451306280
0.327575170 0.099997510 0.662160270
0.215624410 0.228451010 0.484824900
0.657931970 0.250893530 0.324197820
0.697194250 0.318300990 0.559715390
0.152213680 0.541902300 0.665631970
0.356221670 0.571708620 0.799390300
0.349747820 0.827603090 0.431616130
0.481465010 0.680271960 0.322913080
0.601049200 0.686998070 0.533475820
0.310097490 0.784287580 0.478178860
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)
0.46994905 0.22383919 0.49131144
0.56264323 0.46524690 0.40586466
0.32444094 0.35260585 0.67818986
0.36991374 0.58106033 0.54282215
0.33089228 0.22220672 0.57818249
0.60118331 0.31192336 0.44639558
0.29819594 0.51482847 0.67488094
0.50374697 0.61039245 0.45130628
0.32757517 0.09999751 0.66216027
0.21562441 0.22845101 0.48482490
0.65793197 0.25089353 0.32419782
0.69719425 0.31830099 0.55971539
0.15221368 0.54190230 0.66563197
0.35622167 0.57170862 0.79939030
0.34974782 0.82760309 0.43161613
0.48146501 0.68027196 0.32291308
0.60104920 0.68699807 0.53347582
0.31009749 0.78428758 0.47817886
position of ions in cartesian coordinates (Angst):
4.69949050 2.23839190 4.91311440
5.62643230 4.65246900 4.05864660
3.24440940 3.52605850 6.78189860
3.69913740 5.81060330 5.42822150
3.30892280 2.22206720 5.78182490
6.01183310 3.11923360 4.46395580
2.98195940 5.14828470 6.74880940
5.03746970 6.10392450 4.51306280
3.27575170 0.99997510 6.62160270
2.15624410 2.28451010 4.84824900
6.57931970 2.50893530 3.24197820
6.97194250 3.18300990 5.59715390
1.52213680 5.41902300 6.65631970
3.56221670 5.71708620 7.99390300
3.49747820 8.27603090 4.31616130
4.81465010 6.80271960 3.22913080
6.01049200 6.86998070 5.33475820
3.10097490 7.84287580 4.78178860
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4066 (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) : 0.3779717E+03 (-0.1428661E+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 = 1118.95842298
-Hartree energ DENC = -2907.69811810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39056635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00214546
eigenvalues EBANDS = -266.40180579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.97173797 eV
energy without entropy = 377.97388343 energy(sigma->0) = 377.97245312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3745169E+03 (-0.3624172E+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 = 1118.95842298
-Hartree energ DENC = -2907.69811810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39056635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00632997
eigenvalues EBANDS = -640.92719269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45482649 eV
energy without entropy = 3.44849653 energy(sigma->0) = 3.45271651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9989651E+02 (-0.9955847E+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 = 1118.95842298
-Hartree energ DENC = -2907.69811810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39056635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01522076
eigenvalues EBANDS = -740.83259690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.44168692 eV
energy without entropy = -96.45690768 energy(sigma->0) = -96.44676050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4600867E+01 (-0.4589714E+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 = 1118.95842298
-Hartree energ DENC = -2907.69811810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39056635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01962586
eigenvalues EBANDS = -745.43786946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04255438 eV
energy without entropy = -101.06218024 energy(sigma->0) = -101.04909633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9191676E-01 (-0.9187944E-01)
number of electron 50.0000029 magnetization
augmentation part 2.7041356 magnetization
Broyden mixing:
rms(total) = 0.22843E+01 rms(broyden)= 0.22835E+01
rms(prec ) = 0.27858E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -2907.69811810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39056635
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01927350
eigenvalues EBANDS = -745.52943386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13447113 eV
energy without entropy = -101.15374464 energy(sigma->0) = -101.14089563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8681272E+01 (-0.3069134E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1399897 magnetization
Broyden mixing:
rms(total) = 0.11966E+01 rms(broyden)= 0.11963E+01
rms(prec ) = 0.13292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
1.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3010.05125071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.19382287
PAW double counting = 3176.77820992 -3115.18355148
entropy T*S EENTRO = 0.02053435
eigenvalues EBANDS = -639.80453782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.45319868 eV
energy without entropy = -92.47373303 energy(sigma->0) = -92.46004346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8813809E+00 (-0.1688100E+00)
number of electron 50.0000028 magnetization
augmentation part 2.0509055 magnetization
Broyden mixing:
rms(total) = 0.48177E+00 rms(broyden)= 0.48170E+00
rms(prec ) = 0.58633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
1.1146 1.4450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3037.44278261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.40111766
PAW double counting = 4935.84260885 -4874.39029410
entropy T*S EENTRO = 0.01760337
eigenvalues EBANDS = -613.59364512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57181776 eV
energy without entropy = -91.58942113 energy(sigma->0) = -91.57768555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3828589E+00 (-0.5540995E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0700094 magnetization
Broyden mixing:
rms(total) = 0.16354E+00 rms(broyden)= 0.16353E+00
rms(prec ) = 0.22346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.1898 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3053.32093509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.69607044
PAW double counting = 5714.24645959 -5652.80782452
entropy T*S EENTRO = 0.01541582
eigenvalues EBANDS = -598.61171925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18895883 eV
energy without entropy = -91.20437465 energy(sigma->0) = -91.19409744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8418706E-01 (-0.1336866E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0725352 magnetization
Broyden mixing:
rms(total) = 0.42585E-01 rms(broyden)= 0.42564E-01
rms(prec ) = 0.86539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5915
2.4565 1.0991 1.0991 1.7115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3069.26515144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69350537
PAW double counting = 6021.93240176 -5960.54779788
entropy T*S EENTRO = 0.01514268
eigenvalues EBANDS = -583.52644643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10477177 eV
energy without entropy = -91.11991445 energy(sigma->0) = -91.10981933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9219032E-02 (-0.4784767E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0616312 magnetization
Broyden mixing:
rms(total) = 0.31053E-01 rms(broyden)= 0.31040E-01
rms(prec ) = 0.53771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6277
2.4549 2.4549 0.9352 1.1468 1.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3079.63780234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09981106
PAW double counting = 6037.65251134 -5976.28306170
entropy T*S EENTRO = 0.01522438
eigenvalues EBANDS = -573.53580965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09555274 eV
energy without entropy = -91.11077712 energy(sigma->0) = -91.10062753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4405265E-02 (-0.1232845E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0685175 magnetization
Broyden mixing:
rms(total) = 0.13228E-01 rms(broyden)= 0.13220E-01
rms(prec ) = 0.29469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6533
2.8100 2.1749 1.6935 0.9367 1.1524 1.1524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3080.73364348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00368171
PAW double counting = 5954.24616125 -5892.82962197
entropy T*S EENTRO = 0.01512489
eigenvalues EBANDS = -572.39523459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09995800 eV
energy without entropy = -91.11508290 energy(sigma->0) = -91.10499964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3270428E-02 (-0.3580664E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0706695 magnetization
Broyden mixing:
rms(total) = 0.14439E-01 rms(broyden)= 0.14437E-01
rms(prec ) = 0.22378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7780
3.5831 2.6744 1.8404 1.0054 1.0551 1.1436 1.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3083.57329893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08425504
PAW double counting = 5965.11161625 -5903.68767944
entropy T*S EENTRO = 0.01511387
eigenvalues EBANDS = -569.64680939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10322843 eV
energy without entropy = -91.11834230 energy(sigma->0) = -91.10826639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3847927E-02 (-0.2568654E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0664216 magnetization
Broyden mixing:
rms(total) = 0.54774E-02 rms(broyden)= 0.54709E-02
rms(prec ) = 0.97404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8219
4.3656 2.5607 2.2200 1.1336 1.1336 0.9891 0.9891 1.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3085.31880660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10969034
PAW double counting = 5971.07948747 -5909.66058938
entropy T*S EENTRO = 0.01510597
eigenvalues EBANDS = -567.92553834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10707636 eV
energy without entropy = -91.12218233 energy(sigma->0) = -91.11211168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2591479E-02 (-0.6098397E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0657063 magnetization
Broyden mixing:
rms(total) = 0.57975E-02 rms(broyden)= 0.57964E-02
rms(prec ) = 0.80763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9134
5.3540 2.5618 2.5618 1.5291 0.9107 1.0912 1.0912 1.0605 1.0605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3086.12474710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13260602
PAW double counting = 5981.94093385 -5920.52395253
entropy T*S EENTRO = 0.01509801
eigenvalues EBANDS = -567.14318026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10966784 eV
energy without entropy = -91.12476585 energy(sigma->0) = -91.11470051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2602681E-02 (-0.3204378E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0662178 magnetization
Broyden mixing:
rms(total) = 0.33043E-02 rms(broyden)= 0.33039E-02
rms(prec ) = 0.45680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0021
6.3759 2.8110 2.5211 2.0300 1.1245 1.1245 0.9579 0.9579 1.0593 1.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3086.28857209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12859810
PAW double counting = 5978.34972768 -5916.93357388
entropy T*S EENTRO = 0.01511403
eigenvalues EBANDS = -566.97713854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11227052 eV
energy without entropy = -91.12738455 energy(sigma->0) = -91.11730853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9624533E-03 (-0.3829186E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0679313 magnetization
Broyden mixing:
rms(total) = 0.30190E-02 rms(broyden)= 0.30169E-02
rms(prec ) = 0.38640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0257
6.6964 3.1984 2.6005 1.9992 1.1512 1.1512 1.3140 1.1648 1.1648 0.9209
0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3086.04652726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10976327
PAW double counting = 5970.10115427 -5908.68155130
entropy T*S EENTRO = 0.01509773
eigenvalues EBANDS = -567.20474385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11323297 eV
energy without entropy = -91.12833070 energy(sigma->0) = -91.11826555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4725239E-03 (-0.1308780E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0671936 magnetization
Broyden mixing:
rms(total) = 0.10243E-02 rms(broyden)= 0.10228E-02
rms(prec ) = 0.13550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0231
7.1293 3.4882 2.5956 2.2513 1.7110 1.1123 1.1123 1.1105 1.1105 0.9085
0.9085 0.8397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3086.11662205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11386381
PAW double counting = 5973.89041862 -5912.47205427
entropy T*S EENTRO = 0.01507896
eigenvalues EBANDS = -567.13796476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11370550 eV
energy without entropy = -91.12878446 energy(sigma->0) = -91.11873182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1619208E-03 (-0.2387518E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0671433 magnetization
Broyden mixing:
rms(total) = 0.73849E-03 rms(broyden)= 0.73836E-03
rms(prec ) = 0.95999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0635
7.4373 4.0486 2.5051 2.5051 1.9211 1.1088 1.1088 1.1517 1.1517 1.0202
1.0202 0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3086.07495844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11196081
PAW double counting = 5973.82695304 -5912.40820199
entropy T*S EENTRO = 0.01508465
eigenvalues EBANDS = -567.17827965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11386742 eV
energy without entropy = -91.12895207 energy(sigma->0) = -91.11889563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8286186E-04 (-0.1768840E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0670280 magnetization
Broyden mixing:
rms(total) = 0.26496E-03 rms(broyden)= 0.26412E-03
rms(prec ) = 0.39181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0739
7.7031 4.4149 2.6293 2.6293 1.7317 1.7317 1.1042 1.1042 1.1485 1.1485
0.9460 0.9460 0.8985 0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3086.07246857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11236397
PAW double counting = 5974.26380529 -5912.84531651
entropy T*S EENTRO = 0.01509666
eigenvalues EBANDS = -567.18100529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11395028 eV
energy without entropy = -91.12904694 energy(sigma->0) = -91.11898250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3750856E-04 (-0.3943777E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0670622 magnetization
Broyden mixing:
rms(total) = 0.20579E-03 rms(broyden)= 0.20575E-03
rms(prec ) = 0.26769E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0523
7.8538 4.6659 2.7400 2.4468 1.9707 1.9707 1.0917 1.0917 1.1474 1.1474
1.0132 1.0132 0.9365 0.9365 0.7586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3086.06252923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11175422
PAW double counting = 5974.32003017 -5912.90149899
entropy T*S EENTRO = 0.01509315
eigenvalues EBANDS = -567.19041128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11398779 eV
energy without entropy = -91.12908093 energy(sigma->0) = -91.11901884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1108981E-04 (-0.1757442E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0671083 magnetization
Broyden mixing:
rms(total) = 0.11197E-03 rms(broyden)= 0.11183E-03
rms(prec ) = 0.14051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0633
7.8849 4.8952 2.8317 2.5781 1.9619 1.9619 1.5720 1.1044 1.1044 1.1540
1.1540 0.9681 0.9677 0.9677 0.9535 0.9535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3086.06468149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11187648
PAW double counting = 5974.38984715 -5912.97130420
entropy T*S EENTRO = 0.01509013
eigenvalues EBANDS = -567.18840114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11399888 eV
energy without entropy = -91.12908901 energy(sigma->0) = -91.11902892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.6826695E-05 (-0.8187589E-07)
number of electron 50.0000027 magnetization
augmentation part 2.0671083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.95842298
-Hartree energ DENC = -3086.06876275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11215632
PAW double counting = 5974.31029348 -5912.89183925
entropy T*S EENTRO = 0.01508983
eigenvalues EBANDS = -567.18451752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11400570 eV
energy without entropy = -91.12909553 energy(sigma->0) = -91.11903565
--------------------------------------------------------------------------------------------------------
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 -79.7051 2 -79.6480 3 -79.7034 4 -79.7539 5 -93.1210
6 -93.0646 7 -93.1717 8 -93.1395 9 -39.7165 10 -39.6626
11 -39.6465 12 -39.6229 13 -39.6989 14 -39.7064 15 -40.4566
16 -39.7140 17 -39.6829 18 -40.5408
E-fermi : -5.7199 XC(G=0): -2.5768 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3559 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.765 20.572 0.052 0.026 -0.006 -0.066 -0.033 0.007
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total augmentation occupancy for first ion, spin component: 1
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0.143 0.133 2.269 -0.029 0.078 0.281 -0.019 0.055
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-0.006 -0.003 0.055 -0.084 0.413 0.016 -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 103.38699 1253.23982 -237.67049 -52.19558 -74.52049 -740.63440
Hartree 813.85011 1695.28012 576.94165 -47.86503 -49.50027 -480.87701
E(xc) -204.83910 -204.24278 -205.11001 -0.03021 -0.13212 -0.67183
Local -1495.92209 -3507.46172 -927.68069 102.16246 119.82500 1196.48931
n-local 14.03150 14.85250 15.74268 0.46654 0.27307 0.55067
augment 7.74698 6.93348 7.88182 -0.13254 0.09675 0.77329
Kinetic 752.26941 733.55798 759.52550 -3.99955 4.15287 24.66344
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9431323 -0.3075511 -2.8364776 -1.5939053 0.1948100 0.2934704
in kB -3.1132426 -0.4927514 -4.5445401 -2.5537189 0.3121201 0.4701917
external PRESSURE = -2.7168447 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
-----------------------------------------------------------------------------------------------
-.373E+02 0.191E+03 0.653E+02 0.391E+02 -.208E+03 -.737E+02 -.175E+01 0.167E+02 0.834E+01 0.121E-04 -.127E-03 0.412E-04
-.131E+03 -.425E+02 0.161E+03 0.135E+03 0.440E+02 -.179E+03 -.376E+01 -.163E+01 0.178E+02 0.340E-04 0.656E-04 0.643E-04
0.756E+02 0.659E+02 -.197E+03 -.716E+02 -.722E+02 0.217E+03 -.398E+01 0.633E+01 -.199E+02 -.168E-03 0.492E-04 -.417E-04
0.948E+02 -.143E+03 0.108E+02 -.107E+03 0.149E+03 -.185E+02 0.116E+02 -.655E+01 0.768E+01 0.923E-04 0.183E-03 0.230E-03
0.117E+03 0.145E+03 -.115E+02 -.120E+03 -.147E+03 0.112E+02 0.271E+01 0.183E+01 0.307E+00 -.286E-04 -.123E-03 0.367E-05
-.168E+03 0.812E+02 0.385E+02 0.171E+03 -.815E+02 -.387E+02 -.343E+01 0.206E+00 0.204E+00 0.806E-05 -.500E-04 -.169E-04
0.107E+03 -.893E+02 -.136E+03 -.109E+03 0.907E+02 0.139E+03 0.177E+01 -.141E+01 -.247E+01 -.251E-04 0.125E-03 0.109E-03
-.725E+02 -.161E+03 0.595E+02 0.756E+02 0.162E+03 -.608E+02 -.297E+01 -.202E+01 0.142E+01 -.174E-04 0.928E-04 0.110E-04
0.109E+02 0.422E+02 -.279E+02 -.109E+02 -.449E+02 0.298E+02 0.768E-01 0.265E+01 -.183E+01 -.119E-04 -.394E-04 0.842E-05
0.460E+02 0.149E+02 0.276E+02 -.485E+02 -.148E+02 -.297E+02 0.247E+01 -.135E+00 0.200E+01 -.867E-05 -.121E-04 0.980E-05
-.305E+02 0.246E+02 0.404E+02 0.318E+02 -.260E+02 -.431E+02 -.123E+01 0.131E+01 0.270E+01 0.108E-04 -.261E-04 -.330E-04
-.459E+02 0.777E+01 -.294E+02 0.480E+02 -.772E+01 0.319E+02 -.204E+01 -.155E+00 -.241E+01 0.191E-04 0.492E-05 0.272E-04
0.513E+02 -.156E+02 -.106E+02 -.544E+02 0.162E+02 0.103E+02 0.313E+01 -.575E+00 0.189E+00 -.826E-05 0.505E-05 0.412E-04
-.642E+01 -.239E+02 -.490E+02 0.768E+01 0.251E+02 0.516E+02 -.124E+01 -.121E+01 -.268E+01 -.163E-05 0.281E-04 0.224E-04
0.162E+00 -.297E+02 0.229E+02 0.237E+01 0.330E+02 -.262E+02 -.264E+01 -.296E+01 0.318E+01 0.207E-04 0.187E-04 0.219E-04
-.824E+00 -.307E+02 0.451E+02 0.126E+00 0.323E+02 -.480E+02 0.413E+00 -.151E+01 0.286E+01 0.961E-05 0.360E-04 -.230E-04
-.382E+02 -.346E+02 -.185E+02 0.404E+02 0.362E+02 0.204E+02 -.208E+01 -.165E+01 -.174E+01 -.236E-04 0.177E-04 0.442E-05
0.281E+02 -.154E+02 -.403E+01 -.310E+02 0.126E+02 0.722E+01 0.276E+01 0.297E+01 -.317E+01 0.271E-04 0.311E-04 0.214E-04
-----------------------------------------------------------------------------------------------
0.168E+00 -.121E+02 -.125E+02 -.320E-13 -.107E-13 -.240E-13 -.173E+00 0.121E+02 0.125E+02 -.595E-04 0.280E-03 0.502E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69949 2.23839 4.91311 0.062215 -0.025709 -0.062914
5.62643 4.65247 4.05865 0.177762 -0.103346 -0.103816
3.24441 3.52606 6.78190 -0.006483 0.017101 0.120671
3.69914 5.81060 5.42822 -0.070132 0.060650 -0.064317
3.30892 2.22207 5.78182 -0.034640 0.016803 0.035407
6.01183 3.11923 4.46396 0.097624 -0.114935 -0.011948
2.98196 5.14828 6.74881 -0.009690 0.019152 -0.002306
5.03747 6.10392 4.51306 0.072678 -0.119402 0.100101
3.27575 0.99998 6.62160 0.033074 -0.024816 0.008725
2.15624 2.28451 4.84825 -0.055147 -0.048700 -0.095519
6.57932 2.50894 3.24198 0.062259 -0.155199 -0.004421
6.97194 3.18301 5.59715 0.070814 -0.109815 0.056708
1.52214 5.41902 6.65632 0.007518 0.009915 -0.037259
3.56222 5.71709 7.99390 0.031644 0.005741 -0.012291
3.49748 8.27603 4.31616 -0.108330 0.303130 -0.048330
4.81465 6.80272 3.22913 -0.283711 0.051367 0.023163
6.01049 6.86998 5.33476 0.063362 -0.010979 0.085348
3.10097 7.84288 4.78179 -0.110819 0.229042 0.012996
-----------------------------------------------------------------------------------
total drift: -0.004877 -0.000491 -0.004243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1140057048 eV
energy without entropy= -91.1290955300 energy(sigma->0) = -91.11903565
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.217
2 1.236 2.986 0.005 4.227
3 1.238 2.971 0.005 4.214
4 1.233 2.981 0.005 4.219
5 0.673 0.961 0.308 1.942
6 0.673 0.964 0.313 1.950
7 0.672 0.957 0.307 1.937
8 0.674 0.961 0.310 1.945
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.161
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.77 1.26 26.20
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.105
User time (sec): 157.213
System time (sec): 0.892
Elapsed time (sec): 158.300
Maximum memory used (kb): 891456.
Average memory used (kb): N/A
Minor page faults: 169103
Major page faults: 0
Voluntary context switches: 4576