./iterations/neb0_image03_iter112_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:42:12
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 0.467 0.238 0.485- 5 1.64 6 1.65
2 0.526 0.482 0.385- 6 1.63 8 1.65
3 0.324 0.364 0.678- 7 1.64 5 1.64
4 0.320 0.610 0.589- 18 0.97 7 1.65
5 0.329 0.236 0.575- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.587 0.338 0.434- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.270 0.514 0.714- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.537 0.646 0.381- 15 1.48 17 1.49 16 1.49 2 1.65
9 0.330 0.111 0.656- 5 1.49
10 0.211 0.239 0.483- 5 1.49
11 0.651 0.271 0.318- 6 1.49
12 0.683 0.358 0.547- 6 1.50
13 0.121 0.515 0.723- 7 1.49
14 0.333 0.556 0.842- 7 1.49
15 0.404 0.707 0.356- 8 1.48
16 0.627 0.683 0.268- 8 1.49
17 0.594 0.699 0.508- 8 1.49
18 0.295 0.705 0.589- 4 0.97
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)
0.466542680 0.238205710 0.485497230
0.526269070 0.481649200 0.385162240
0.323661310 0.363510920 0.677827970
0.319761210 0.610396780 0.589285770
0.328782220 0.235827830 0.574980840
0.586854670 0.338160850 0.434298660
0.269928920 0.514022590 0.713665420
0.537041070 0.646349220 0.380584880
0.330176860 0.111056420 0.656146950
0.211494370 0.239196220 0.482969200
0.651420460 0.271000400 0.318479780
0.683451310 0.358358090 0.546742730
0.121367980 0.515101740 0.722985330
0.333119070 0.555567300 0.841631830
0.404431080 0.707469810 0.355870980
0.626938460 0.683197720 0.267562470
0.593569600 0.698842310 0.508088710
0.295275790 0.704604870 0.589276980
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)
0.46654268 0.23820571 0.48549723
0.52626907 0.48164920 0.38516224
0.32366131 0.36351092 0.67782797
0.31976121 0.61039678 0.58928577
0.32878222 0.23582783 0.57498084
0.58685467 0.33816085 0.43429866
0.26992892 0.51402259 0.71366542
0.53704107 0.64634922 0.38058488
0.33017686 0.11105642 0.65614695
0.21149437 0.23919622 0.48296920
0.65142046 0.27100040 0.31847978
0.68345131 0.35835809 0.54674273
0.12136798 0.51510174 0.72298533
0.33311907 0.55556730 0.84163183
0.40443108 0.70746981 0.35587098
0.62693846 0.68319772 0.26756247
0.59356960 0.69884231 0.50808871
0.29527579 0.70460487 0.58927698
position of ions in cartesian coordinates (Angst):
4.66542680 2.38205710 4.85497230
5.26269070 4.81649200 3.85162240
3.23661310 3.63510920 6.77827970
3.19761210 6.10396780 5.89285770
3.28782220 2.35827830 5.74980840
5.86854670 3.38160850 4.34298660
2.69928920 5.14022590 7.13665420
5.37041070 6.46349220 3.80584880
3.30176860 1.11056420 6.56146950
2.11494370 2.39196220 4.82969200
6.51420460 2.71000400 3.18479780
6.83451310 3.58358090 5.46742730
1.21367980 5.15101740 7.22985330
3.33119070 5.55567300 8.41631830
4.04431080 7.07469810 3.55870980
6.26938460 6.83197720 2.67562470
5.93569600 6.98842310 5.08088710
2.95275790 7.04604870 5.89276980
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1339
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 : 632
total energy-change (2. order) : 0.3669990E+03 (-0.1432095E+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 = 960.72094383
-Hartree energ DENC = -2754.46399030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96501607
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00020509
eigenvalues EBANDS = -271.94795014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.99904253 eV
energy without entropy = 366.99883744 energy(sigma->0) = 366.99897417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3637747E+03 (-0.3503559E+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 = 960.72094383
-Hartree energ DENC = -2754.46399030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96501607
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148053
eigenvalues EBANDS = -635.72389339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22437473 eV
energy without entropy = 3.22289420 energy(sigma->0) = 3.22388122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9888118E+02 (-0.9856854E+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 = 960.72094383
-Hartree energ DENC = -2754.46399030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96501607
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02388346
eigenvalues EBANDS = -734.62747683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65680578 eV
energy without entropy = -95.68068924 energy(sigma->0) = -95.66476694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4531445E+01 (-0.4521926E+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 = 960.72094383
-Hartree energ DENC = -2754.46399030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96501607
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02853773
eigenvalues EBANDS = -739.16357602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18825070 eV
energy without entropy = -100.21678843 energy(sigma->0) = -100.19776328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8908815E-01 (-0.8905182E-01)
number of electron 50.0000006 magnetization
augmentation part 2.6713303 magnetization
Broyden mixing:
rms(total) = 0.22249E+01 rms(broyden)= 0.22238E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2754.46399030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96501607
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02816790
eigenvalues EBANDS = -739.25229434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27733885 eV
energy without entropy = -100.30550675 energy(sigma->0) = -100.28672815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8595189E+01 (-0.3061828E+01)
number of electron 50.0000002 magnetization
augmentation part 2.1122012 magnetization
Broyden mixing:
rms(total) = 0.11641E+01 rms(broyden)= 0.11637E+01
rms(prec ) = 0.13010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
1.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2857.69433919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67064956
PAW double counting = 3109.00757877 -3047.42335835
entropy T*S EENTRO = 0.02590898
eigenvalues EBANDS = -632.62468460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68214980 eV
energy without entropy = -91.70805878 energy(sigma->0) = -91.69078613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8484163E+00 (-0.1828687E+00)
number of electron 50.0000003 magnetization
augmentation part 2.0251113 magnetization
Broyden mixing:
rms(total) = 0.48313E+00 rms(broyden)= 0.48306E+00
rms(prec ) = 0.59287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
1.1391 1.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2884.79382566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78783925
PAW double counting = 4739.20788308 -4677.74400952
entropy T*S EENTRO = 0.02609092
eigenvalues EBANDS = -606.67380654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83373345 eV
energy without entropy = -90.85982438 energy(sigma->0) = -90.84243043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4040526E+00 (-0.5697471E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0481527 magnetization
Broyden mixing:
rms(total) = 0.16620E+00 rms(broyden)= 0.16618E+00
rms(prec ) = 0.23267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4598
2.1811 1.0992 1.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2900.38961028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04339549
PAW double counting = 5463.51821522 -5402.06017376
entropy T*S EENTRO = 0.02593850
eigenvalues EBANDS = -591.92354106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42968087 eV
energy without entropy = -90.45561936 energy(sigma->0) = -90.43832703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9478342E-01 (-0.1309263E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0519231 magnetization
Broyden mixing:
rms(total) = 0.45687E-01 rms(broyden)= 0.45659E-01
rms(prec ) = 0.93795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
2.2994 1.1612 1.1612 1.0329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2916.29518893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04034745
PAW double counting = 5761.69959548 -5700.29529980
entropy T*S EENTRO = 0.02475237
eigenvalues EBANDS = -576.86519905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33489745 eV
energy without entropy = -90.35964982 energy(sigma->0) = -90.34314824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8435675E-02 (-0.3769314E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0435799 magnetization
Broyden mixing:
rms(total) = 0.33370E-01 rms(broyden)= 0.33355E-01
rms(prec ) = 0.64962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
2.1432 1.8882 1.0957 1.0957 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2923.17047052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33484674
PAW double counting = 5792.89182045 -5731.50037846
entropy T*S EENTRO = 0.02519279
eigenvalues EBANDS = -570.26356780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32646178 eV
energy without entropy = -90.35165457 energy(sigma->0) = -90.33485937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2694702E-02 (-0.7784194E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0451850 magnetization
Broyden mixing:
rms(total) = 0.14944E-01 rms(broyden)= 0.14930E-01
rms(prec ) = 0.40179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
2.5515 2.3685 1.0798 1.0798 0.9092 0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2926.22793796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37336712
PAW double counting = 5757.39466099 -5695.97433623
entropy T*S EENTRO = 0.02597887
eigenvalues EBANDS = -567.27698429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32915648 eV
energy without entropy = -90.35513535 energy(sigma->0) = -90.33781610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1853174E-02 (-0.3112019E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0450355 magnetization
Broyden mixing:
rms(total) = 0.11201E-01 rms(broyden)= 0.11198E-01
rms(prec ) = 0.25545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
2.8567 2.6271 1.1873 1.1873 1.0347 0.9837 0.9837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2929.56216908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46909071
PAW double counting = 5752.04922968 -5690.61809553
entropy T*S EENTRO = 0.02576289
eigenvalues EBANDS = -564.05092335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33100965 eV
energy without entropy = -90.35677254 energy(sigma->0) = -90.33959728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4735347E-02 (-0.3109475E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0459412 magnetization
Broyden mixing:
rms(total) = 0.85001E-02 rms(broyden)= 0.84936E-02
rms(prec ) = 0.15335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6632
3.4790 2.4959 2.2874 1.1267 1.1267 0.9304 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2931.42886376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47706334
PAW double counting = 5735.02274021 -5673.57909753
entropy T*S EENTRO = 0.02559794
eigenvalues EBANDS = -562.20928023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33574500 eV
energy without entropy = -90.36134294 energy(sigma->0) = -90.34427765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4246161E-02 (-0.1035601E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0439421 magnetization
Broyden mixing:
rms(total) = 0.42897E-02 rms(broyden)= 0.42873E-02
rms(prec ) = 0.78897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7541
4.6691 2.5920 2.3105 1.1643 1.1021 1.1021 0.9243 0.9613 0.9613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2932.75652176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51209460
PAW double counting = 5743.43229222 -5681.99212354
entropy T*S EENTRO = 0.02566708
eigenvalues EBANDS = -560.91749480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33999116 eV
energy without entropy = -90.36565824 energy(sigma->0) = -90.34854686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1977119E-02 (-0.3418028E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0444108 magnetization
Broyden mixing:
rms(total) = 0.24811E-02 rms(broyden)= 0.24792E-02
rms(prec ) = 0.48748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7825
5.3215 2.6644 2.3264 1.2246 1.2246 0.9396 1.0856 1.0856 0.9762 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2932.90766874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50149391
PAW double counting = 5737.63889179 -5676.19650564
entropy T*S EENTRO = 0.02570396
eigenvalues EBANDS = -560.75997859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34196828 eV
energy without entropy = -90.36767224 energy(sigma->0) = -90.35053627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1658101E-02 (-0.1398500E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0448090 magnetization
Broyden mixing:
rms(total) = 0.11874E-02 rms(broyden)= 0.11870E-02
rms(prec ) = 0.26228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9157
6.1416 2.9891 2.5253 2.0831 0.9759 0.9759 1.1113 1.1113 1.1168 1.1168
0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2932.91903343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49364214
PAW double counting = 5736.69490524 -5675.25231169
entropy T*S EENTRO = 0.02568182
eigenvalues EBANDS = -560.74260548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34362638 eV
energy without entropy = -90.36930820 energy(sigma->0) = -90.35218699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1045914E-02 (-0.1094279E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0447706 magnetization
Broyden mixing:
rms(total) = 0.75573E-03 rms(broyden)= 0.75554E-03
rms(prec ) = 0.12271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0016
6.9791 3.5252 2.4555 2.3973 1.2900 1.2900 0.9779 0.9779 1.1253 1.1253
0.9494 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2932.96457804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49129229
PAW double counting = 5738.12834819 -5676.68625675
entropy T*S EENTRO = 0.02569681
eigenvalues EBANDS = -560.69526983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34467230 eV
energy without entropy = -90.37036910 energy(sigma->0) = -90.35323790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2599722E-03 (-0.2438942E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0447490 magnetization
Broyden mixing:
rms(total) = 0.42342E-03 rms(broyden)= 0.42325E-03
rms(prec ) = 0.66010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0114
7.2688 3.8606 2.4304 2.4304 1.6548 0.9782 0.9782 1.2428 1.2428 1.1052
1.1052 0.9253 0.9253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2932.93944810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48958511
PAW double counting = 5738.29752150 -5676.85508762
entropy T*S EENTRO = 0.02569779
eigenvalues EBANDS = -560.71929596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34493227 eV
energy without entropy = -90.37063006 energy(sigma->0) = -90.35349820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1052228E-03 (-0.7855525E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0447137 magnetization
Broyden mixing:
rms(total) = 0.21082E-03 rms(broyden)= 0.21070E-03
rms(prec ) = 0.35029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0608
7.6080 4.2948 2.5579 2.3732 2.1194 1.3560 1.3560 0.9768 0.9768 1.1259
1.1259 1.0224 1.0224 0.9362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2932.93733738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49024093
PAW double counting = 5738.87998465 -5677.43754552
entropy T*S EENTRO = 0.02569056
eigenvalues EBANDS = -560.72216576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34503749 eV
energy without entropy = -90.37072805 energy(sigma->0) = -90.35360101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.5431053E-04 (-0.7109464E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0446741 magnetization
Broyden mixing:
rms(total) = 0.17404E-03 rms(broyden)= 0.17395E-03
rms(prec ) = 0.23462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0816
7.7407 4.7935 2.8286 2.5372 1.9349 1.6408 1.3417 1.3417 0.9775 0.9775
1.0969 1.0969 0.9948 0.9948 0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2932.93996146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49073604
PAW double counting = 5738.84719864 -5677.40484363
entropy T*S EENTRO = 0.02569009
eigenvalues EBANDS = -560.72000650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34509180 eV
energy without entropy = -90.37078189 energy(sigma->0) = -90.35365516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1516440E-04 (-0.2097302E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0446834 magnetization
Broyden mixing:
rms(total) = 0.62965E-04 rms(broyden)= 0.62896E-04
rms(prec ) = 0.10157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0813
7.8048 4.8997 2.9038 2.6223 2.2027 1.4842 1.4842 1.4072 1.4072 0.9778
0.9778 1.1128 1.1128 1.0202 0.9416 0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2932.93649394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49047760
PAW double counting = 5738.50407350 -5677.06166208
entropy T*S EENTRO = 0.02569304
eigenvalues EBANDS = -560.72329010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34510697 eV
energy without entropy = -90.37080000 energy(sigma->0) = -90.35367131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.4641128E-05 (-0.1035519E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0446834 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.72094383
-Hartree energ DENC = -2932.93617591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49041516
PAW double counting = 5738.41129523 -5676.96890504
entropy T*S EENTRO = 0.02569384
eigenvalues EBANDS = -560.72352992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34511161 eV
energy without entropy = -90.37080545 energy(sigma->0) = -90.35367622
--------------------------------------------------------------------------------------------------------
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 -79.6354 2 -79.5520 3 -79.6948 4 -79.6709 5 -93.1348
6 -93.0294 7 -92.9821 8 -92.5716 9 -39.7075 10 -39.6774
11 -39.5616 12 -39.5756 13 -39.5106 14 -39.5133 15 -39.5804
16 -39.4405 17 -39.5446 18 -44.0276
E-fermi : -5.7041 XC(G=0): -2.6438 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2759 2.00000
2 -23.9629 2.00000
3 -23.6242 2.00000
4 -23.2953 2.00000
5 -14.0427 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
13.670 -16.749 -0.046 -0.019 0.009 0.058 0.023 -0.011
-16.749 20.552 0.058 0.024 -0.012 -0.074 -0.030 0.015
-0.046 0.058 -10.246 0.018 -0.042 12.656 -0.024 0.056
-0.019 0.024 0.018 -10.245 0.063 -0.024 12.654 -0.084
0.009 -0.012 -0.042 0.063 -10.324 0.056 -0.084 12.761
0.058 -0.074 12.656 -0.024 0.056 -15.551 0.032 -0.075
0.023 -0.030 -0.024 12.654 -0.084 0.032 -15.549 0.113
-0.011 0.015 0.056 -0.084 12.761 -0.075 0.113 -15.692
total augmentation occupancy for first ion, spin component: 1
3.007 0.570 0.159 0.064 -0.031 0.064 0.026 -0.012
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0.159 0.149 2.280 -0.036 0.082 0.290 -0.024 0.057
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-0.012 -0.006 0.057 -0.087 0.397 0.016 -0.024 0.073
------------------------ 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 -94.98472 1132.62295 -76.91937 -49.25881 -96.42316 -659.08600
Hartree 694.61970 1504.25160 734.06628 -32.51100 -58.45167 -473.09111
E(xc) -204.48923 -203.34571 -204.52092 -0.06041 -0.09092 -0.40682
Local -1192.97535 -3173.16758 -1253.35852 76.07454 151.41378 1118.57638
n-local 16.33518 16.52776 16.42076 -0.49707 -0.22860 0.28983
augment 8.10130 5.56855 8.14858 0.39837 0.17271 0.50544
Kinetic 763.23238 706.99865 766.12561 5.94997 3.36325 12.70064
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6276912 -3.0107168 -2.5045276 0.0956005 -0.2446165 -0.5116487
in kB -4.2100272 -4.8237022 -4.0126974 0.1531690 -0.3919191 -0.8197520
external PRESSURE = -4.3488089 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
-----------------------------------------------------------------------------------------------
-.460E+02 0.189E+03 0.596E+02 0.498E+02 -.208E+03 -.672E+02 -.376E+01 0.188E+02 0.762E+01 0.127E-03 -.565E-04 0.686E-04
-.343E+02 -.396E+02 0.134E+03 0.201E+02 0.361E+02 -.143E+03 0.142E+02 0.349E+01 0.907E+01 0.254E-03 0.739E-04 0.925E-04
0.388E+02 0.701E+02 -.161E+03 -.288E+02 -.749E+02 0.175E+03 -.999E+01 0.477E+01 -.133E+02 -.628E-04 -.233E-03 -.926E-06
0.403E+02 -.134E+03 0.287E+02 -.210E+02 0.114E+03 -.528E+02 -.193E+02 0.202E+02 0.240E+02 0.210E-03 0.704E-04 -.718E-04
0.111E+03 0.142E+03 -.615E+01 -.113E+03 -.145E+03 0.572E+01 0.251E+01 0.220E+01 0.405E+00 -.347E-03 -.556E-04 0.286E-03
-.166E+03 0.608E+02 0.348E+02 0.170E+03 -.613E+02 -.351E+02 -.363E+01 0.424E+00 0.255E+00 0.475E-03 -.194E-04 -.799E-04
0.100E+03 -.581E+02 -.148E+03 -.102E+03 0.601E+02 0.151E+03 0.184E+01 -.207E+01 -.215E+01 0.118E-03 0.513E-04 -.215E-03
-.470E+02 -.145E+03 0.547E+02 0.479E+02 0.149E+03 -.552E+02 -.832E+00 -.412E+01 0.530E+00 0.267E-04 0.323E-03 0.404E-04
0.875E+01 0.434E+02 -.257E+02 -.871E+01 -.460E+02 0.274E+02 -.414E-01 0.264E+01 -.173E+01 -.223E-04 -.308E-04 -.114E-04
0.451E+02 0.155E+02 0.271E+02 -.475E+02 -.154E+02 -.290E+02 0.247E+01 -.707E-01 0.195E+01 -.268E-04 -.336E-04 0.216E-04
-.320E+02 0.247E+02 0.374E+02 0.334E+02 -.261E+02 -.399E+02 -.138E+01 0.144E+01 0.249E+01 0.416E-04 -.427E-04 0.771E-05
-.453E+02 0.219E+01 -.281E+02 0.472E+02 -.175E+01 0.304E+02 -.200E+01 -.403E+00 -.234E+01 0.302E-04 -.278E-04 -.252E-04
0.497E+02 -.623E+01 -.162E+02 -.529E+02 0.622E+01 0.164E+02 0.315E+01 -.197E-01 -.188E+00 -.180E-04 -.140E-04 0.109E-05
-.823E+01 -.173E+02 -.475E+02 0.959E+01 0.182E+02 0.503E+02 -.137E+01 -.882E+00 -.273E+01 0.104E-04 0.117E-04 0.803E-05
0.253E+02 -.308E+02 0.238E+02 -.283E+02 0.321E+02 -.244E+02 0.284E+01 -.129E+01 0.522E+00 0.486E-04 0.429E-04 0.305E-04
-.268E+02 -.214E+02 0.330E+02 0.287E+02 0.222E+02 -.354E+02 -.185E+01 -.766E+00 0.236E+01 -.858E-05 0.524E-04 0.143E-04
-.279E+02 -.293E+02 -.236E+02 0.291E+02 0.304E+02 0.262E+02 -.116E+01 -.109E+01 -.267E+01 -.348E-04 0.372E-04 -.359E-04
0.311E+02 -.102E+03 -.860E+00 -.330E+02 0.109E+03 0.637E+00 0.193E+01 -.796E+01 0.231E+00 0.869E-04 -.191E-03 -.450E-05
-----------------------------------------------------------------------------------------------
0.164E+02 -.353E+02 -.244E+02 0.924E-13 -.142E-13 0.855E-14 -.164E+02 0.353E+02 0.244E+02 0.909E-03 -.416E-04 0.126E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66543 2.38206 4.85497 -0.042321 0.058476 0.021176
5.26269 4.81649 3.85162 -0.013920 0.057120 -0.034060
3.23661 3.63511 6.77828 -0.023899 -0.066146 0.036855
3.19761 6.10397 5.89286 0.001341 0.321066 -0.100915
3.28782 2.35828 5.74981 0.053528 0.010287 -0.023808
5.86855 3.38161 4.34299 0.061723 -0.097550 -0.001325
2.69929 5.14023 7.13665 -0.051914 -0.074103 0.122200
5.37041 6.46349 3.80585 0.080962 -0.083733 0.025721
3.30177 1.11056 6.56147 -0.001326 0.015441 -0.006279
2.11494 2.39196 4.82969 -0.000343 0.009754 0.011333
6.51420 2.71000 3.18480 0.010911 -0.013341 0.004418
6.83451 3.58358 5.46743 -0.048417 0.036187 -0.050392
1.21368 5.15102 7.22985 -0.049061 -0.025434 0.038248
3.33119 5.55567 8.41632 -0.014990 -0.027077 0.052870
4.04431 7.07470 3.55871 -0.110363 0.008628 -0.085017
6.26938 6.83198 2.67562 0.081082 0.027690 -0.033231
5.93570 6.98842 5.08089 0.051780 0.026181 0.014827
2.95276 7.04605 5.89277 0.015227 -0.183444 0.007377
-----------------------------------------------------------------------------------
total drift: 0.033242 -0.007198 0.001774
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3451116068 eV
energy without entropy= -90.3708054453 energy(sigma->0) = -90.35367622
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.970 0.005 4.213
2 1.233 2.977 0.005 4.215
3 1.233 2.981 0.005 4.219
4 1.244 2.953 0.010 4.207
5 0.671 0.956 0.307 1.934
6 0.670 0.958 0.309 1.938
7 0.674 0.966 0.305 1.944
8 0.687 0.976 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.152 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 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 157.941
User time (sec): 157.129
System time (sec): 0.812
Elapsed time (sec): 158.284
Maximum memory used (kb): 887164.
Average memory used (kb): N/A
Minor page faults: 173809
Major page faults: 0
Voluntary context switches: 3937