./iterations/neb0_image08_iter144_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:12:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.226 0.493- 6 1.64 5 1.64
2 0.580 0.460 0.407- 8 1.64 6 1.64
3 0.321 0.349 0.680- 7 1.64 5 1.65
4 0.376 0.576 0.543- 7 1.64 8 1.64
5 0.331 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.608 0.303 0.448- 11 1.48 12 1.48 1 1.64 2 1.64
7 0.301 0.513 0.674- 14 1.48 13 1.48 4 1.64 3 1.64
8 0.510 0.602 0.452- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.328 0.096 0.657- 5 1.49
10 0.217 0.224 0.480- 5 1.49
11 0.662 0.232 0.330- 6 1.48
12 0.704 0.300 0.561- 6 1.48
13 0.158 0.546 0.660- 7 1.48
14 0.362 0.568 0.797- 7 1.48
15 0.326 0.880 0.447- 18 0.76
16 0.465 0.674 0.331- 8 1.48
17 0.607 0.681 0.533- 8 1.49
18 0.279 0.822 0.461- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471329520 0.225573260 0.492834360
0.580445940 0.459991420 0.407210940
0.321264370 0.349459010 0.679525330
0.376233470 0.575740410 0.542892910
0.330794320 0.220549030 0.577088800
0.608390640 0.303124120 0.448001260
0.301317340 0.512606970 0.674194870
0.510496960 0.601767120 0.452017080
0.328131180 0.095519050 0.657288710
0.217065860 0.224269900 0.480425420
0.662274350 0.231933880 0.330070260
0.704245860 0.300173410 0.561113840
0.157937400 0.546298780 0.659636220
0.362407380 0.568318140 0.796819060
0.325969620 0.880200770 0.447248280
0.465222810 0.674104640 0.331274780
0.607277420 0.680528420 0.532638450
0.279281780 0.822359590 0.460777280
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)
0.47132952 0.22557326 0.49283436
0.58044594 0.45999142 0.40721094
0.32126437 0.34945901 0.67952533
0.37623347 0.57574041 0.54289291
0.33079432 0.22054903 0.57708880
0.60839064 0.30312412 0.44800126
0.30131734 0.51260697 0.67419487
0.51049696 0.60176712 0.45201708
0.32813118 0.09551905 0.65728871
0.21706586 0.22426990 0.48042542
0.66227435 0.23193388 0.33007026
0.70424586 0.30017341 0.56111384
0.15793740 0.54629878 0.65963622
0.36240738 0.56831814 0.79681906
0.32596962 0.88020077 0.44724828
0.46522281 0.67410464 0.33127478
0.60727742 0.68052842 0.53263845
0.27928178 0.82235959 0.46077728
position of ions in cartesian coordinates (Angst):
4.71329520 2.25573260 4.92834360
5.80445940 4.59991420 4.07210940
3.21264370 3.49459010 6.79525330
3.76233470 5.75740410 5.42892910
3.30794320 2.20549030 5.77088800
6.08390640 3.03124120 4.48001260
3.01317340 5.12606970 6.74194870
5.10496960 6.01767120 4.52017080
3.28131180 0.95519050 6.57288710
2.17065860 2.24269900 4.80425420
6.62274350 2.31933880 3.30070260
7.04245860 3.00173410 5.61113840
1.57937400 5.46298780 6.59636220
3.62407380 5.68318140 7.96819060
3.25969620 8.80200770 4.47248280
4.65222810 6.74104640 3.31274780
6.07277420 6.80528420 5.32638450
2.79281780 8.22359590 4.60777280
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1346
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) : 0.3751438E+03 (-0.1428498E+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 = 1081.37249627
-Hartree energ DENC = -2871.70612573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14426838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00695866
eigenvalues EBANDS = -267.39864687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.14376871 eV
energy without entropy = 375.13681005 energy(sigma->0) = 375.14144915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3715224E+03 (-0.3592353E+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 = 1081.37249627
-Hartree energ DENC = -2871.70612573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14426838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00149568
eigenvalues EBANDS = -638.91556090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.62139169 eV
energy without entropy = 3.61989601 energy(sigma->0) = 3.62089313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1003561E+03 (-0.1000387E+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 = 1081.37249627
-Hartree energ DENC = -2871.70612573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14426838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01463835
eigenvalues EBANDS = -739.28478428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73468902 eV
energy without entropy = -96.74932737 energy(sigma->0) = -96.73956847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4518782E+01 (-0.4507216E+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 = 1081.37249627
-Hartree energ DENC = -2871.70612573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14426838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01857260
eigenvalues EBANDS = -743.80750062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25347111 eV
energy without entropy = -101.27204371 energy(sigma->0) = -101.25966198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8867122E-01 (-0.8863362E-01)
number of electron 50.0000118 magnetization
augmentation part 2.7015462 magnetization
Broyden mixing:
rms(total) = 0.22782E+01 rms(broyden)= 0.22773E+01
rms(prec ) = 0.27809E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -2871.70612573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14426838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01818211
eigenvalues EBANDS = -743.89578136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34214234 eV
energy without entropy = -101.36032445 energy(sigma->0) = -101.34820304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8690638E+01 (-0.3085119E+01)
number of electron 50.0000101 magnetization
augmentation part 2.1344234 magnetization
Broyden mixing:
rms(total) = 0.11924E+01 rms(broyden)= 0.11920E+01
rms(prec ) = 0.13252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
1.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -2973.82509856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98693028
PAW double counting = 3168.73625386 -3107.13662404
entropy T*S EENTRO = 0.01890923
eigenvalues EBANDS = -638.43952306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65150483 eV
energy without entropy = -92.67041405 energy(sigma->0) = -92.65780790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8770236E+00 (-0.1734075E+00)
number of electron 50.0000100 magnetization
augmentation part 2.0473788 magnetization
Broyden mixing:
rms(total) = 0.48076E+00 rms(broyden)= 0.48070E+00
rms(prec ) = 0.58460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
1.1170 1.4467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3000.67238610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19273626
PAW double counting = 4906.53077669 -4845.06539004
entropy T*S EENTRO = 0.01629336
eigenvalues EBANDS = -612.78415887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77448123 eV
energy without entropy = -91.79077460 energy(sigma->0) = -91.77991235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3796723E+00 (-0.5572888E-01)
number of electron 50.0000100 magnetization
augmentation part 2.0670106 magnetization
Broyden mixing:
rms(total) = 0.16111E+00 rms(broyden)= 0.16109E+00
rms(prec ) = 0.22002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1910 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3016.33631532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50024601
PAW double counting = 5689.55390099 -5628.10158275
entropy T*S EENTRO = 0.01445234
eigenvalues EBANDS = -598.03315767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39480894 eV
energy without entropy = -91.40926127 energy(sigma->0) = -91.39962638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8041494E-01 (-0.1313193E-01)
number of electron 50.0000100 magnetization
augmentation part 2.0690788 magnetization
Broyden mixing:
rms(total) = 0.42285E-01 rms(broyden)= 0.42264E-01
rms(prec ) = 0.85183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5833
2.4415 1.0989 1.0989 1.6938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3031.99965406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49699958
PAW double counting = 5992.31922962 -5930.92113729
entropy T*S EENTRO = 0.01430405
eigenvalues EBANDS = -583.23178337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31439400 eV
energy without entropy = -91.32869804 energy(sigma->0) = -91.31916201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8305729E-02 (-0.4503098E-02)
number of electron 50.0000099 magnetization
augmentation part 2.0585386 magnetization
Broyden mixing:
rms(total) = 0.30131E-01 rms(broyden)= 0.30119E-01
rms(prec ) = 0.52792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6487
2.4828 2.4828 0.9525 1.1628 1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3041.96206940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89004303
PAW double counting = 6007.80374548 -5946.42098676
entropy T*S EENTRO = 0.01466710
eigenvalues EBANDS = -573.63913519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30608827 eV
energy without entropy = -91.32075537 energy(sigma->0) = -91.31097730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4602233E-02 (-0.1243716E-02)
number of electron 50.0000100 magnetization
augmentation part 2.0654767 magnetization
Broyden mixing:
rms(total) = 0.13762E-01 rms(broyden)= 0.13754E-01
rms(prec ) = 0.29392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6520
2.7948 1.9120 1.9120 0.9575 1.1678 1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3043.14718826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79750629
PAW double counting = 5927.26241263 -5865.83309549
entropy T*S EENTRO = 0.01462107
eigenvalues EBANDS = -572.41259421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31069050 eV
energy without entropy = -91.32531157 energy(sigma->0) = -91.31556419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.2997260E-02 (-0.2785203E-03)
number of electron 50.0000100 magnetization
augmentation part 2.0658043 magnetization
Broyden mixing:
rms(total) = 0.10415E-01 rms(broyden)= 0.10414E-01
rms(prec ) = 0.18985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7606
3.5207 2.5392 1.9995 0.9879 0.9879 1.1445 1.1445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3046.08346625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89648656
PAW double counting = 5945.35124850 -5883.91977753
entropy T*S EENTRO = 0.01455714
eigenvalues EBANDS = -569.58038364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31368776 eV
energy without entropy = -91.32824490 energy(sigma->0) = -91.31854014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3429436E-02 (-0.1195670E-03)
number of electron 50.0000100 magnetization
augmentation part 2.0641833 magnetization
Broyden mixing:
rms(total) = 0.48171E-02 rms(broyden)= 0.48152E-02
rms(prec ) = 0.94092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8152
4.0529 2.4523 2.2322 0.9473 1.3130 1.1540 1.1849 1.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3047.64001751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90716311
PAW double counting = 5942.26402076 -5880.83164754
entropy T*S EENTRO = 0.01459725
eigenvalues EBANDS = -568.03888073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31711720 eV
energy without entropy = -91.33171444 energy(sigma->0) = -91.32198295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3398418E-02 (-0.8232371E-04)
number of electron 50.0000100 magnetization
augmentation part 2.0633185 magnetization
Broyden mixing:
rms(total) = 0.36506E-02 rms(broyden)= 0.36479E-02
rms(prec ) = 0.59831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8856
5.3307 2.6437 2.3228 1.4676 0.9129 1.0764 1.0764 1.0702 1.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3048.35691619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91810636
PAW double counting = 5950.24023624 -5888.81011895
entropy T*S EENTRO = 0.01467706
eigenvalues EBANDS = -567.33414760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32051561 eV
energy without entropy = -91.33519267 energy(sigma->0) = -91.32540797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1289435E-02 (-0.1692062E-04)
number of electron 50.0000100 magnetization
augmentation part 2.0627423 magnetization
Broyden mixing:
rms(total) = 0.37473E-02 rms(broyden)= 0.37467E-02
rms(prec ) = 0.52438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9390
5.9425 2.7610 2.3248 1.8524 1.1908 1.1908 0.9482 0.9482 1.1156 1.1156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3048.57253130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92297237
PAW double counting = 5952.46004706 -5891.03152817
entropy T*S EENTRO = 0.01465003
eigenvalues EBANDS = -567.12306250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32180505 eV
energy without entropy = -91.33645508 energy(sigma->0) = -91.32668839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1419752E-02 (-0.4130758E-04)
number of electron 50.0000100 magnetization
augmentation part 2.0638575 magnetization
Broyden mixing:
rms(total) = 0.21174E-02 rms(broyden)= 0.21144E-02
rms(prec ) = 0.30114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0029
6.8463 3.1793 2.5629 1.9668 1.1636 1.1636 1.2217 0.9540 0.9540 1.0101
1.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3048.44003879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90964844
PAW double counting = 5945.78106702 -5884.34972151
entropy T*S EENTRO = 0.01460145
eigenvalues EBANDS = -567.24642888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32322480 eV
energy without entropy = -91.33782625 energy(sigma->0) = -91.32809195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4168518E-03 (-0.7774751E-05)
number of electron 50.0000100 magnetization
augmentation part 2.0640246 magnetization
Broyden mixing:
rms(total) = 0.14353E-02 rms(broyden)= 0.14348E-02
rms(prec ) = 0.18807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9385
6.9197 3.2286 2.5465 2.1384 0.9877 0.9877 1.3780 1.1365 1.1365 0.9126
0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3048.42657122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90819978
PAW double counting = 5946.32108739 -5884.88991902
entropy T*S EENTRO = 0.01462830
eigenvalues EBANDS = -567.25871435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32364165 eV
energy without entropy = -91.33826996 energy(sigma->0) = -91.32851775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2141169E-03 (-0.3946096E-05)
number of electron 50.0000100 magnetization
augmentation part 2.0640052 magnetization
Broyden mixing:
rms(total) = 0.11356E-02 rms(broyden)= 0.11352E-02
rms(prec ) = 0.14146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9974
7.2524 3.8610 2.4843 2.4843 1.7164 1.1573 1.1573 1.0760 1.0760 0.9228
0.9228 0.9275 0.9275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3048.39285819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90617094
PAW double counting = 5945.65355281 -5884.22219731
entropy T*S EENTRO = 0.01463645
eigenvalues EBANDS = -567.29080793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32385577 eV
energy without entropy = -91.33849222 energy(sigma->0) = -91.32873459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1251770E-03 (-0.1696343E-05)
number of electron 50.0000100 magnetization
augmentation part 2.0637667 magnetization
Broyden mixing:
rms(total) = 0.55822E-03 rms(broyden)= 0.55799E-03
rms(prec ) = 0.73369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0074
7.5948 4.2530 2.7291 2.3572 1.8902 0.9437 0.9735 0.9735 1.1065 1.1065
1.1062 1.1062 0.9815 0.9815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3048.40695130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90752328
PAW double counting = 5946.99363382 -5885.56284468
entropy T*S EENTRO = 0.01463936
eigenvalues EBANDS = -567.27762889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32398095 eV
energy without entropy = -91.33862030 energy(sigma->0) = -91.32886073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3579398E-04 (-0.6931531E-06)
number of electron 50.0000100 magnetization
augmentation part 2.0636445 magnetization
Broyden mixing:
rms(total) = 0.22467E-03 rms(broyden)= 0.22438E-03
rms(prec ) = 0.31600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9917
7.7219 4.4872 2.6074 2.6074 1.9061 0.9949 0.9949 1.3680 1.1468 1.1468
1.1187 1.1187 0.9238 0.9238 0.8087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3048.41509444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90832987
PAW double counting = 5947.22557443 -5885.79494573
entropy T*S EENTRO = 0.01463230
eigenvalues EBANDS = -567.27016063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32401674 eV
energy without entropy = -91.33864904 energy(sigma->0) = -91.32889417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2207077E-04 (-0.5460126E-06)
number of electron 50.0000100 magnetization
augmentation part 2.0636686 magnetization
Broyden mixing:
rms(total) = 0.23409E-03 rms(broyden)= 0.23389E-03
rms(prec ) = 0.30278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0124
7.9153 4.8460 2.7970 2.7970 2.1031 1.8271 0.9893 0.9893 1.1309 1.1309
1.0188 1.0188 0.9168 0.9168 0.9010 0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3048.40654243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90790535
PAW double counting = 5946.99740318 -5885.56669563
entropy T*S EENTRO = 0.01462915
eigenvalues EBANDS = -567.27838590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32403881 eV
energy without entropy = -91.33866796 energy(sigma->0) = -91.32891520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.9065435E-05 (-0.1491467E-06)
number of electron 50.0000100 magnetization
augmentation part 2.0636686 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.37249627
-Hartree energ DENC = -3048.40603779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90789979
PAW double counting = 5946.99710629 -5885.56640247
entropy T*S EENTRO = 0.01463001
eigenvalues EBANDS = -567.27889117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32404788 eV
energy without entropy = -91.33867788 energy(sigma->0) = -91.32892455
--------------------------------------------------------------------------------------------------------
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 -79.7306 2 -79.7328 3 -79.7227 4 -79.7205 5 -93.1618
6 -93.1237 7 -93.1292 8 -93.1320 9 -39.7086 10 -39.6458
11 -39.6884 12 -39.6300 13 -39.7294 14 -39.7367 15 -40.3768
16 -39.6916 17 -39.6758 18 -40.3916
E-fermi : -5.7151 XC(G=0): -2.5939 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3406 2.00000
2 -23.8162 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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-16.772 20.580 0.045 0.024 -0.002 -0.057 -0.031 0.003
-0.035 0.045 -10.252 0.013 -0.039 12.664 -0.017 0.052
-0.019 0.024 0.013 -10.256 0.062 -0.017 12.670 -0.083
0.002 -0.002 -0.039 0.062 -10.360 0.052 -0.083 12.808
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0.024 -0.031 -0.017 12.670 -0.083 0.023 -15.571 0.112
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total augmentation occupancy for first ion, spin component: 1
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0.124 0.114 2.261 -0.028 0.077 0.275 -0.018 0.053
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-0.002 -0.001 0.053 -0.084 0.424 0.015 -0.024 0.081
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 176.97505 1197.48229 -293.08692 -28.21469 -49.23571 -731.09287
Hartree 861.73232 1654.66209 532.01218 -31.80130 -33.98085 -474.04607
E(xc) -204.62270 -204.11187 -204.97883 0.09006 -0.06740 -0.65672
Local -1615.41936 -3410.83432 -829.60622 64.16219 80.91117 1180.25275
n-local 14.92200 14.68393 15.24200 -0.59113 0.28815 1.25802
augment 7.58950 6.95806 7.97619 -0.04152 0.04665 0.75698
Kinetic 748.93505 730.91606 762.75265 -3.68907 2.01705 23.17888
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3550899 -2.7107051 -2.1558948 -0.0854560 -0.0209332 -0.3490224
in kB -3.7732717 -4.3430303 -3.4541259 -0.1369157 -0.0335387 -0.5591958
external PRESSURE = -3.8568093 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
-----------------------------------------------------------------------------------------------
-.316E+02 0.181E+03 0.631E+02 0.323E+02 -.195E+03 -.709E+02 -.801E+00 0.144E+02 0.777E+01 0.914E-04 0.894E-04 0.193E-03
-.145E+03 -.490E+02 0.154E+03 0.153E+03 0.518E+02 -.170E+03 -.824E+01 -.280E+01 0.168E+02 0.320E-03 0.223E-03 -.603E-03
0.838E+02 0.654E+02 -.196E+03 -.814E+02 -.723E+02 0.216E+03 -.241E+01 0.674E+01 -.207E+02 -.957E-04 -.965E-04 0.815E-03
0.880E+02 -.149E+03 0.165E+02 -.998E+02 0.156E+03 -.248E+02 0.118E+02 -.773E+01 0.822E+01 -.131E-04 0.258E-03 0.110E-03
0.117E+03 0.141E+03 -.891E+01 -.120E+03 -.143E+03 0.844E+01 0.248E+01 0.225E+01 0.461E+00 -.872E-03 0.301E-03 0.953E-03
-.164E+03 0.831E+02 0.387E+02 0.167E+03 -.849E+02 -.383E+02 -.346E+01 0.182E+01 -.389E+00 0.710E-03 0.107E-02 -.445E-03
0.105E+03 -.923E+02 -.134E+03 -.107E+03 0.942E+02 0.136E+03 0.148E+01 -.193E+01 -.204E+01 0.634E-04 -.458E-03 0.223E-03
-.702E+02 -.156E+03 0.629E+02 0.712E+02 0.159E+03 -.634E+02 -.102E+01 -.340E+01 0.600E+00 0.281E-03 -.455E-03 -.230E-03
0.107E+02 0.422E+02 -.272E+02 -.107E+02 -.449E+02 0.289E+02 0.630E-01 0.271E+01 -.172E+01 -.605E-04 -.666E-04 0.847E-04
0.448E+02 0.144E+02 0.283E+02 -.472E+02 -.143E+02 -.303E+02 0.239E+01 -.609E-01 0.203E+01 -.912E-04 -.590E-05 0.217E-04
-.293E+02 0.269E+02 0.390E+02 0.305E+02 -.285E+02 -.417E+02 -.118E+01 0.158E+01 0.258E+01 0.657E-04 0.479E-05 -.914E-04
-.447E+02 0.104E+02 -.295E+02 0.469E+02 -.104E+02 0.320E+02 -.207E+01 0.718E-01 -.243E+01 0.821E-04 0.509E-04 0.436E-04
0.508E+02 -.176E+02 -.903E+01 -.541E+02 0.184E+02 0.876E+01 0.312E+01 -.742E+00 0.339E+00 -.270E-04 -.822E-05 0.561E-04
-.755E+01 -.241E+02 -.490E+02 0.890E+01 0.254E+02 0.518E+02 -.135E+01 -.122E+01 -.268E+01 0.155E-04 0.129E-04 0.648E-04
-.297E+01 -.206E+02 0.116E+02 0.592E+01 0.243E+02 -.125E+02 -.307E+01 -.381E+01 0.902E+00 0.903E-05 -.253E-04 0.307E-04
0.543E+01 -.311E+02 0.438E+02 -.637E+01 0.327E+02 -.466E+02 0.103E+01 -.161E+01 0.264E+01 0.279E-04 0.236E-04 -.555E-04
-.371E+02 -.354E+02 -.180E+02 0.392E+02 0.371E+02 0.197E+02 -.206E+01 -.169E+01 -.173E+01 -.100E-04 0.623E-05 0.727E-06
0.268E+02 0.144E+01 0.421E+01 -.298E+02 -.512E+01 -.334E+01 0.309E+01 0.384E+01 -.891E+00 0.522E-04 0.306E-04 0.269E-04
-----------------------------------------------------------------------------------------------
0.160E+00 -.842E+01 -.974E+01 0.711E-13 0.977E-13 0.151E-13 -.175E+00 0.842E+01 0.976E+01 0.549E-03 0.957E-03 0.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71330 2.25573 4.92834 -0.091118 -0.050183 -0.034835
5.80446 4.59991 4.07211 -0.071380 -0.043831 -0.021331
3.21264 3.49459 6.79525 -0.055672 -0.127932 -0.008927
3.76233 5.75740 5.42893 0.030378 -0.052296 -0.077529
3.30794 2.20549 5.77089 -0.070135 0.002260 -0.006100
6.08391 3.03124 4.48001 0.072462 0.019286 -0.013432
3.01317 5.12607 6.74195 0.062873 0.003787 -0.080316
5.10497 6.01767 4.52017 -0.075918 -0.005401 0.090736
3.28131 0.95519 6.57289 0.027338 0.055010 0.046217
2.17066 2.24270 4.80425 0.049234 0.023885 0.019676
6.62274 2.31934 3.30070 0.022803 0.022812 -0.119157
7.04246 3.00173 5.61114 0.081952 0.008955 0.112316
1.57937 5.46299 6.59636 -0.135522 -0.001814 0.066306
3.62407 5.68318 7.96819 0.001338 0.040537 0.158680
3.25970 8.80201 4.47248 -0.124201 -0.068818 0.023552
4.65223 6.74105 3.31275 0.094733 -0.016289 -0.134404
6.07277 6.80528 5.32638 0.093873 0.037015 0.001649
2.79282 8.22360 4.60777 0.086963 0.153016 -0.023101
-----------------------------------------------------------------------------------
total drift: -0.013776 0.006041 0.013035
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3240478769 eV
energy without entropy= -91.3386778842 energy(sigma->0) = -91.32892455
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.005 4.220
2 1.236 2.973 0.005 4.214
3 1.238 2.968 0.005 4.211
4 1.235 2.981 0.005 4.220
5 0.672 0.956 0.305 1.932
6 0.672 0.960 0.310 1.942
7 0.675 0.963 0.310 1.948
8 0.673 0.959 0.308 1.940
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 157.534
User time (sec): 156.646
System time (sec): 0.888
Elapsed time (sec): 157.714
Maximum memory used (kb): 890768.
Average memory used (kb): N/A
Minor page faults: 158739
Major page faults: 0
Voluntary context switches: 2983