iterations/neb0_image07_iter53_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 2024.09.29 22:56:45
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 0.218 0.482- 6 1.65 5 1.65
2 0.549 0.464 0.401- 8 1.64 6 1.64
3 0.334 0.355 0.674- 7 1.65 5 1.65
4 0.366 0.590 0.550- 7 1.65 8 1.67
5 0.332 0.225 0.572- 9 1.48 10 1.50 1 1.65 3 1.65
6 0.599 0.313 0.443- 11 1.48 12 1.50 2 1.64 1 1.65
7 0.298 0.516 0.680- 14 1.50 13 1.50 3 1.65 4 1.65
8 0.501 0.611 0.455- 16 1.48 17 1.49 2 1.64 4 1.67
9 0.328 0.106 0.660- 5 1.48
10 0.215 0.234 0.479- 5 1.50
11 0.663 0.251 0.324- 6 1.48
12 0.694 0.330 0.557- 6 1.50
13 0.149 0.536 0.677- 7 1.50
14 0.353 0.571 0.808- 7 1.50
15 0.346 0.811 0.418- 18 0.75
16 0.486 0.684 0.327- 8 1.48
17 0.601 0.680 0.541- 8 1.49
18 0.327 0.778 0.482- 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)
0.470433250 0.217948750 0.482306830
0.549081680 0.463865270 0.401321780
0.333546090 0.355233080 0.673566600
0.365929920 0.589883490 0.549980020
0.331854180 0.224914570 0.571746410
0.598868960 0.313119980 0.442697510
0.297521470 0.515656340 0.680269490
0.501116320 0.610887240 0.455015090
0.328335960 0.105950230 0.659835740
0.214721190 0.234099400 0.478994920
0.663349840 0.251493820 0.323980330
0.693791270 0.329541430 0.557263200
0.148752100 0.536110060 0.677066990
0.352905940 0.571163690 0.807952380
0.345553120 0.810948350 0.418073790
0.486040680 0.683841460 0.327250210
0.600898580 0.680096020 0.541458450
0.327385600 0.777764780 0.482278230
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)
0.47043325 0.21794875 0.48230683
0.54908168 0.46386527 0.40132178
0.33354609 0.35523308 0.67356660
0.36592992 0.58988349 0.54998002
0.33185418 0.22491457 0.57174641
0.59886896 0.31311998 0.44269751
0.29752147 0.51565634 0.68026949
0.50111632 0.61088724 0.45501509
0.32833596 0.10595023 0.65983574
0.21472119 0.23409940 0.47899492
0.66334984 0.25149382 0.32398033
0.69379127 0.32954143 0.55726320
0.14875210 0.53611006 0.67706699
0.35290594 0.57116369 0.80795238
0.34555312 0.81094835 0.41807379
0.48604068 0.68384146 0.32725021
0.60089858 0.68009602 0.54145845
0.32738560 0.77776478 0.48227823
position of ions in cartesian coordinates (Angst):
4.70433250 2.17948750 4.82306830
5.49081680 4.63865270 4.01321780
3.33546090 3.55233080 6.73566600
3.65929920 5.89883490 5.49980020
3.31854180 2.24914570 5.71746410
5.98868960 3.13119980 4.42697510
2.97521470 5.15656340 6.80269490
5.01116320 6.10887240 4.55015090
3.28335960 1.05950230 6.59835740
2.14721190 2.34099400 4.78994920
6.63349840 2.51493820 3.23980330
6.93791270 3.29541430 5.57263200
1.48752100 5.36110060 6.77066990
3.52905940 5.71163690 8.07952380
3.45553120 8.10948350 4.18073790
4.86040680 6.83841460 3.27250210
6.00898580 6.80096020 5.41458450
3.27385600 7.77764780 4.82278230
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1352
Maximum index for augmentation-charges 4060 (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) : 0.3737790E+03 (-0.1430663E+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 = 1117.74549761
-Hartree energ DENC = -2909.34622925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34558703
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00834010
eigenvalues EBANDS = -267.69902143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.77899206 eV
energy without entropy = 373.77065195 energy(sigma->0) = 373.77621202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3699648E+03 (-0.3571159E+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 = 1117.74549761
-Hartree energ DENC = -2909.34622925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34558703
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00466471
eigenvalues EBANDS = -637.66010379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.81423431 eV
energy without entropy = 3.80956960 energy(sigma->0) = 3.81267940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1000817E+03 (-0.9974346E+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 = 1117.74549761
-Hartree energ DENC = -2909.34622925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34558703
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01590922
eigenvalues EBANDS = -737.75307876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.26749615 eV
energy without entropy = -96.28340538 energy(sigma->0) = -96.27279923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4445857E+01 (-0.4435465E+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 = 1117.74549761
-Hartree energ DENC = -2909.34622925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34558703
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02185361
eigenvalues EBANDS = -742.20488060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.71335361 eV
energy without entropy = -100.73520722 energy(sigma->0) = -100.72063815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8847264E-01 (-0.8843608E-01)
number of electron 50.0000054 magnetization
augmentation part 2.6933348 magnetization
Broyden mixing:
rms(total) = 0.22555E+01 rms(broyden)= 0.22546E+01
rms(prec ) = 0.27579E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -2909.34622925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34558703
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02142926
eigenvalues EBANDS = -742.29292890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.80182625 eV
energy without entropy = -100.82325551 energy(sigma->0) = -100.80896934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8559660E+01 (-0.3061102E+01)
number of electron 50.0000045 magnetization
augmentation part 2.1250852 magnetization
Broyden mixing:
rms(total) = 0.11803E+01 rms(broyden)= 0.11799E+01
rms(prec ) = 0.13128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
1.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3010.82119028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08753737
PAW double counting = 3136.22679308 -3074.59680362
entropy T*S EENTRO = 0.02279389
eigenvalues EBANDS = -637.54194592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.24216669 eV
energy without entropy = -92.26496058 energy(sigma->0) = -92.24976465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8572353E+00 (-0.1650336E+00)
number of electron 50.0000045 magnetization
augmentation part 2.0387608 magnetization
Broyden mixing:
rms(total) = 0.48146E+00 rms(broyden)= 0.48139E+00
rms(prec ) = 0.58661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1108 1.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3037.18892628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21631888
PAW double counting = 4817.34886683 -4755.83404669
entropy T*S EENTRO = 0.01911382
eigenvalues EBANDS = -612.32690679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38493142 eV
energy without entropy = -91.40404523 energy(sigma->0) = -91.39130269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3820822E+00 (-0.5690354E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0586496 magnetization
Broyden mixing:
rms(total) = 0.16216E+00 rms(broyden)= 0.16215E+00
rms(prec ) = 0.22284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.1771 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3053.02736593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50492658
PAW double counting = 5572.84487679 -5511.33597571
entropy T*S EENTRO = 0.01631598
eigenvalues EBANDS = -597.38627569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00284918 eV
energy without entropy = -91.01916516 energy(sigma->0) = -91.00828784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8486877E-01 (-0.1299653E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0602143 magnetization
Broyden mixing:
rms(total) = 0.42942E-01 rms(broyden)= 0.42919E-01
rms(prec ) = 0.87311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
2.4700 1.0926 1.0926 1.6879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3069.00285032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49705622
PAW double counting = 5860.52756316 -5799.07318552
entropy T*S EENTRO = 0.01591063
eigenvalues EBANDS = -582.26312339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91798040 eV
energy without entropy = -90.93389103 energy(sigma->0) = -90.92328395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1016776E-01 (-0.4835057E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0496266 magnetization
Broyden mixing:
rms(total) = 0.31243E-01 rms(broyden)= 0.31230E-01
rms(prec ) = 0.54198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6194
2.4463 2.4463 0.9317 1.1363 1.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3079.42732875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90893336
PAW double counting = 5877.59520011 -5816.15601573
entropy T*S EENTRO = 0.01615989
eigenvalues EBANDS = -572.22541033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90781264 eV
energy without entropy = -90.92397254 energy(sigma->0) = -90.91319928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4325667E-02 (-0.1159306E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0561321 magnetization
Broyden mixing:
rms(total) = 0.13516E-01 rms(broyden)= 0.13509E-01
rms(prec ) = 0.30098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6278
2.7262 2.2034 1.6067 0.9351 1.1477 1.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3080.45037550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80826783
PAW double counting = 5792.93737043 -5731.45337628
entropy T*S EENTRO = 0.01604178
eigenvalues EBANDS = -571.15071537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91213831 eV
energy without entropy = -90.92818009 energy(sigma->0) = -90.91748557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.3247395E-02 (-0.3833860E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0585220 magnetization
Broyden mixing:
rms(total) = 0.14619E-01 rms(broyden)= 0.14617E-01
rms(prec ) = 0.23075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6833
3.1543 2.6711 1.7231 1.0132 1.0132 1.1041 1.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3083.17756534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88609379
PAW double counting = 5803.75482999 -5742.26229056
entropy T*S EENTRO = 0.01591216
eigenvalues EBANDS = -568.51301456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91538571 eV
energy without entropy = -90.93129787 energy(sigma->0) = -90.92068976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.3425565E-02 (-0.2116596E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0549929 magnetization
Broyden mixing:
rms(total) = 0.56797E-02 rms(broyden)= 0.56746E-02
rms(prec ) = 0.10756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7539
4.0253 2.4589 2.2725 0.9487 1.0730 1.0730 1.0897 1.0897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3084.79154463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90790658
PAW double counting = 5805.96571200 -5744.47616094
entropy T*S EENTRO = 0.01597291
eigenvalues EBANDS = -566.92134600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91881127 eV
energy without entropy = -90.93478418 energy(sigma->0) = -90.92413558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2586454E-02 (-0.7823829E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0537343 magnetization
Broyden mixing:
rms(total) = 0.54441E-02 rms(broyden)= 0.54427E-02
rms(prec ) = 0.81518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8691
5.2497 2.6334 2.3323 1.4948 1.1018 1.1018 0.9194 0.9942 0.9942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3085.80246851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93852544
PAW double counting = 5819.27394704 -5757.78625096
entropy T*S EENTRO = 0.01598410
eigenvalues EBANDS = -565.94178365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92139773 eV
energy without entropy = -90.93738183 energy(sigma->0) = -90.92672576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2777916E-02 (-0.3025484E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0538030 magnetization
Broyden mixing:
rms(total) = 0.37747E-02 rms(broyden)= 0.37742E-02
rms(prec ) = 0.52894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9519
6.2305 2.7877 2.3335 2.0016 0.9371 0.9371 1.0841 1.0841 1.0615 1.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3086.04437963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93489231
PAW double counting = 5816.36549162 -5754.87941634
entropy T*S EENTRO = 0.01599078
eigenvalues EBANDS = -565.69740318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92417564 eV
energy without entropy = -90.94016642 energy(sigma->0) = -90.92950590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1291871E-02 (-0.3813767E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0555001 magnetization
Broyden mixing:
rms(total) = 0.23602E-02 rms(broyden)= 0.23577E-02
rms(prec ) = 0.32564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0260
6.8121 3.2259 2.6498 1.9064 1.3884 1.0783 1.0783 1.1460 1.1460 0.9274
0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3085.86568280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91779912
PAW double counting = 5809.21540958 -5747.72608280
entropy T*S EENTRO = 0.01597370
eigenvalues EBANDS = -565.86353312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92546751 eV
energy without entropy = -90.94144121 energy(sigma->0) = -90.93079208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6662223E-03 (-0.1013001E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0550884 magnetization
Broyden mixing:
rms(total) = 0.11445E-02 rms(broyden)= 0.11438E-02
rms(prec ) = 0.14790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0208
7.0923 3.4833 2.6215 2.2068 1.7704 1.0762 1.0762 1.1098 1.1098 0.9357
0.9357 0.8317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3085.92764855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92133559
PAW double counting = 5812.51249292 -5751.02426928
entropy T*S EENTRO = 0.01598504
eigenvalues EBANDS = -565.80467826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92613374 eV
energy without entropy = -90.94211877 energy(sigma->0) = -90.93146208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2067488E-03 (-0.3271569E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0549452 magnetization
Broyden mixing:
rms(total) = 0.71251E-03 rms(broyden)= 0.71231E-03
rms(prec ) = 0.91213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0296
7.3520 3.9814 2.4851 2.4851 1.7767 1.0978 1.0978 1.1328 1.1328 1.0350
1.0350 0.9051 0.8683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3085.87701353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91890841
PAW double counting = 5812.54908940 -5751.06068682
entropy T*S EENTRO = 0.01598193
eigenvalues EBANDS = -565.85326869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92634048 eV
energy without entropy = -90.94232242 energy(sigma->0) = -90.93166780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.6745905E-04 (-0.6606905E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0549373 magnetization
Broyden mixing:
rms(total) = 0.30616E-03 rms(broyden)= 0.30595E-03
rms(prec ) = 0.40995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0212
7.5618 4.2222 2.5809 2.4780 1.6761 1.1340 1.1340 1.2740 1.2740 1.1084
1.1084 0.9338 0.9054 0.9054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3085.86065430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91804001
PAW double counting = 5812.48043217 -5750.99204260
entropy T*S EENTRO = 0.01597970
eigenvalues EBANDS = -565.86881174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92640794 eV
energy without entropy = -90.94238765 energy(sigma->0) = -90.93173451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.3621026E-04 (-0.5343230E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0549573 magnetization
Broyden mixing:
rms(total) = 0.28372E-03 rms(broyden)= 0.28359E-03
rms(prec ) = 0.36606E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0602
7.8430 4.6447 2.6498 2.6498 1.8954 1.8954 1.1247 1.1247 1.1374 1.1374
1.0569 1.0569 0.9199 0.9199 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3085.85708001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91781439
PAW double counting = 5812.57533003 -5751.08694341
entropy T*S EENTRO = 0.01598290
eigenvalues EBANDS = -565.87219687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92644415 eV
energy without entropy = -90.94242705 energy(sigma->0) = -90.93177179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.2126255E-04 (-0.2590041E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0549293 magnetization
Broyden mixing:
rms(total) = 0.18043E-03 rms(broyden)= 0.18040E-03
rms(prec ) = 0.22928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0399
7.9474 4.8867 2.9416 2.5215 2.1264 1.9013 1.1539 1.1539 1.0531 1.0531
1.1067 1.1067 0.9398 0.9398 0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3085.86572398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91845659
PAW double counting = 5813.05537551 -5751.56715201
entropy T*S EENTRO = 0.01598453
eigenvalues EBANDS = -565.86405487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92646542 eV
energy without entropy = -90.94244994 energy(sigma->0) = -90.93179359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4280427E-05 (-0.1048683E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0549293 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.74549761
-Hartree energ DENC = -3085.87183453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91886025
PAW double counting = 5813.22009502 -5751.73195791
entropy T*S EENTRO = 0.01598268
eigenvalues EBANDS = -565.85826401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92646970 eV
energy without entropy = -90.94245237 energy(sigma->0) = -90.93179726
--------------------------------------------------------------------------------------------------------
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 -79.6850 2 -79.6519 3 -79.7063 4 -79.7124 5 -93.1742
6 -93.1042 7 -93.2165 8 -93.1860 9 -39.6888 10 -39.7302
11 -39.6692 12 -39.6280 13 -39.6815 14 -39.6713 15 -40.3713
16 -39.6908 17 -39.6902 18 -40.5301
E-fermi : -5.7438 XC(G=0): -2.5757 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3106 2.00000
2 -23.7744 2.00000
3 -23.7619 2.00000
4 -23.2063 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.759 20.564 0.061 0.030 -0.005 -0.077 -0.038 0.007
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-0.024 0.030 0.009 -10.251 0.058 -0.012 12.664 -0.078
0.004 -0.005 -0.038 0.058 -10.344 0.051 -0.078 12.787
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0.030 -0.038 -0.012 12.664 -0.078 0.017 -15.563 0.105
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total augmentation occupancy for first ion, spin component: 1
2.998 0.566 0.167 0.079 -0.014 0.067 0.032 -0.006
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0.167 0.156 2.270 -0.025 0.074 0.284 -0.014 0.052
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-0.006 -0.003 0.052 -0.080 0.406 0.015 -0.022 0.075
------------------------ 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 36.12603 1268.47275 -186.85542 -69.54185 -38.66827 -720.28729
Hartree 760.54430 1712.44513 612.87127 -54.02906 -31.91470 -471.13647
E(xc) -204.61951 -203.94510 -204.75201 -0.12196 -0.10532 -0.60720
Local -1377.48588 -3540.59553 -1011.35574 122.91108 68.15266 1168.96810
n-local 14.16934 14.28561 15.70215 0.60947 0.86379 -0.03726
augment 7.66270 6.96251 7.71190 -0.05020 -0.08235 0.76716
Kinetic 752.56687 734.47813 754.84992 -1.25229 0.80361 22.94707
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5030963 -0.3634288 -4.2948683 -1.4748363 -0.9505757 0.6141126
in kB -5.6125815 -0.5822773 -6.8811407 -2.3629494 -1.5229908 0.9839174
external PRESSURE = -4.3586665 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.199E+03 0.713E+02 0.378E+02 -.219E+03 -.810E+02 -.177E+01 0.197E+02 0.982E+01 0.985E-04 -.428E-03 -.101E-03
-.110E+03 -.402E+02 0.172E+03 0.110E+03 0.410E+02 -.192E+03 0.618E+00 -.103E+01 0.197E+02 0.116E-03 0.757E-04 -.347E-03
0.606E+02 0.692E+02 -.192E+03 -.532E+02 -.758E+02 0.210E+03 -.751E+01 0.655E+01 -.183E+02 0.102E-03 -.260E-03 0.615E-03
0.946E+02 -.148E+03 0.168E+00 -.106E+03 0.158E+03 -.715E+01 0.117E+02 -.969E+01 0.685E+01 0.345E-04 0.337E-03 0.203E-03
0.122E+03 0.138E+03 -.903E+01 -.125E+03 -.140E+03 0.948E+01 0.250E+01 0.236E+01 -.316E+00 0.264E-03 0.283E-03 0.276E-03
-.173E+03 0.738E+02 0.370E+02 0.177E+03 -.739E+02 -.371E+02 -.315E+01 0.151E+00 0.698E-01 -.287E-03 -.118E-04 -.509E-04
0.110E+03 -.823E+02 -.142E+03 -.112E+03 0.833E+02 0.144E+03 0.158E+01 -.892E+00 -.247E+01 0.166E-03 -.461E-03 0.514E-04
-.782E+02 -.154E+03 0.531E+02 0.820E+02 0.156E+03 -.549E+02 -.383E+01 -.224E+01 0.193E+01 0.803E-05 -.128E-03 -.694E-04
0.114E+02 0.421E+02 -.290E+02 -.115E+02 -.448E+02 0.309E+02 0.567E-01 0.258E+01 -.195E+01 0.210E-06 -.292E-04 0.244E-04
0.462E+02 0.137E+02 0.270E+02 -.486E+02 -.135E+02 -.289E+02 0.244E+01 -.184E+00 0.194E+01 -.165E-04 -.114E-04 0.774E-05
-.327E+02 0.235E+02 0.389E+02 0.340E+02 -.248E+02 -.414E+02 -.139E+01 0.133E+01 0.258E+01 0.469E-05 -.327E-04 -.410E-04
-.460E+02 0.527E+01 -.293E+02 0.479E+02 -.507E+01 0.316E+02 -.198E+01 -.372E+00 -.236E+01 0.279E-04 0.500E-06 0.339E-04
0.509E+02 -.132E+02 -.125E+02 -.537E+02 0.136E+02 0.123E+02 0.308E+01 -.422E+00 0.353E-01 -.429E-04 -.184E-04 0.519E-04
-.538E+01 -.224E+02 -.488E+02 0.654E+01 0.234E+02 0.513E+02 -.114E+01 -.116E+01 -.268E+01 0.143E-04 0.220E-05 0.621E-04
0.757E+01 -.297E+02 0.304E+02 -.649E+01 0.325E+02 -.350E+02 -.119E+01 -.230E+01 0.446E+01 0.218E-04 0.310E-04 0.416E-04
-.364E+01 -.315E+02 0.446E+02 0.313E+01 0.332E+02 -.474E+02 0.245E+00 -.156E+01 0.285E+01 0.291E-04 0.387E-04 -.409E-04
-.398E+02 -.326E+02 -.199E+02 0.420E+02 0.340E+02 0.217E+02 -.209E+01 -.149E+01 -.182E+01 0.502E-05 0.347E-04 0.156E-05
0.221E+02 -.234E+02 -.803E+01 -.237E+02 0.215E+02 0.126E+02 0.137E+01 0.232E+01 -.447E+01 0.264E-04 0.489E-04 0.146E-04
-----------------------------------------------------------------------------------------------
0.487E+00 -.136E+02 -.158E+02 -.213E-13 0.320E-13 0.107E-13 -.465E+00 0.136E+02 0.158E+02 0.573E-03 -.528E-03 0.733E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70433 2.17949 4.82307 -0.062352 0.106105 0.130803
5.49082 4.63865 4.01322 0.188646 -0.215102 0.036563
3.33546 3.55233 6.73567 -0.095373 -0.078005 -0.044023
3.65930 5.89883 5.49980 0.147124 -0.119179 -0.129577
3.31854 2.24915 5.71746 0.106803 0.077135 0.134577
5.98869 3.13120 4.42698 0.104318 -0.002162 -0.018611
2.97521 5.15656 6.80269 0.016374 0.078257 -0.012308
5.01116 6.10887 4.55015 -0.055184 -0.195473 0.190319
3.28336 1.05950 6.59836 -0.060612 -0.124409 -0.057017
2.14721 2.34099 4.78995 0.106567 -0.025708 0.076977
6.63350 2.51494 3.23980 0.008282 -0.012164 0.038710
6.93791 3.29541 5.57263 -0.083046 -0.181320 -0.010988
1.48752 5.36110 6.77067 0.244064 -0.024073 -0.129675
3.52906 5.71164 8.07952 0.015604 -0.101703 -0.191639
3.45553 8.10948 4.18074 -0.110015 0.500421 -0.186145
4.86041 6.83841 3.27250 -0.262387 0.062027 0.063415
6.00899 6.80096 5.41458 0.089342 -0.097790 -0.011856
3.27386 7.77765 4.82278 -0.298156 0.353141 0.120474
-----------------------------------------------------------------------------------
total drift: 0.022645 0.008133 -0.018454
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9264696962 eV
energy without entropy= -90.9424523737 energy(sigma->0) = -90.93179726
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.965 0.005 4.209
2 1.238 2.977 0.005 4.220
3 1.238 2.967 0.005 4.210
4 1.235 2.971 0.005 4.210
5 0.673 0.950 0.297 1.921
6 0.673 0.957 0.305 1.935
7 0.670 0.947 0.301 1.918
8 0.673 0.949 0.300 1.922
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.151
15 0.161 0.001 0.000 0.162
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.158 0.002 0.000 0.160
--------------------------------------------------
tot 9.17 15.69 1.22 26.09
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 158.427
User time (sec): 157.587
System time (sec): 0.840
Elapsed time (sec): 158.606
Maximum memory used (kb): 894312.
Average memory used (kb): N/A
Minor page faults: 145849
Major page faults: 0
Voluntary context switches: 2547