./iterations/neb0_image04_iter96_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 00:57:21
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 0.233 0.489- 5 1.64 6 1.65
2 0.517 0.485 0.403- 6 1.64 8 1.66
3 0.323 0.357 0.681- 7 1.64 5 1.65
4 0.343 0.604 0.578- 18 0.97 7 1.65
5 0.329 0.229 0.578- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.583 0.340 0.440- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.279 0.514 0.701- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.526 0.650 0.401- 15 1.49 17 1.50 16 1.50 2 1.66
9 0.329 0.104 0.659- 5 1.49
10 0.213 0.234 0.485- 5 1.49
11 0.646 0.283 0.318- 6 1.48
12 0.683 0.351 0.551- 6 1.49
13 0.131 0.532 0.694- 7 1.50
14 0.341 0.561 0.827- 7 1.49
15 0.403 0.733 0.393- 8 1.49
16 0.593 0.682 0.271- 8 1.50
17 0.605 0.700 0.519- 8 1.50
18 0.297 0.681 0.542- 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)
0.467467350 0.233367430 0.488733630
0.517413230 0.484790930 0.402874490
0.322849660 0.357323590 0.680820270
0.342791480 0.603934180 0.578396900
0.329210120 0.228859880 0.577523840
0.583488370 0.339934410 0.440248790
0.279053300 0.513891400 0.700834090
0.526464910 0.650359860 0.401348410
0.329342900 0.104042500 0.658669200
0.212621360 0.233533250 0.485199060
0.646470460 0.283226050 0.318373550
0.682808770 0.350516740 0.551245190
0.130764080 0.531782880 0.693869330
0.341236920 0.560550490 0.827439020
0.403017050 0.733259000 0.393223730
0.593347890 0.682044170 0.270871820
0.605015910 0.699686380 0.518886950
0.296722360 0.681414810 0.542499700
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)
0.46746735 0.23336743 0.48873363
0.51741323 0.48479093 0.40287449
0.32284966 0.35732359 0.68082027
0.34279148 0.60393418 0.57839690
0.32921012 0.22885988 0.57752384
0.58348837 0.33993441 0.44024879
0.27905330 0.51389140 0.70083409
0.52646491 0.65035986 0.40134841
0.32934290 0.10404250 0.65866920
0.21262136 0.23353325 0.48519906
0.64647046 0.28322605 0.31837355
0.68280877 0.35051674 0.55124519
0.13076408 0.53178288 0.69386933
0.34123692 0.56055049 0.82743902
0.40301705 0.73325900 0.39322373
0.59334789 0.68204417 0.27087182
0.60501591 0.69968638 0.51888695
0.29672236 0.68141481 0.54249970
position of ions in cartesian coordinates (Angst):
4.67467350 2.33367430 4.88733630
5.17413230 4.84790930 4.02874490
3.22849660 3.57323590 6.80820270
3.42791480 6.03934180 5.78396900
3.29210120 2.28859880 5.77523840
5.83488370 3.39934410 4.40248790
2.79053300 5.13891400 7.00834090
5.26464910 6.50359860 4.01348410
3.29342900 1.04042500 6.58669200
2.12621360 2.33533250 4.85199060
6.46470460 2.83226050 3.18373550
6.82808770 3.50516740 5.51245190
1.30764080 5.31782880 6.93869330
3.41236920 5.60550490 8.27439020
4.03017050 7.33259000 3.93223730
5.93347890 6.82044170 2.70871820
6.05015910 6.99686380 5.18886950
2.96722360 6.81414810 5.42499700
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4057 (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) : 0.3703600E+03 (-0.1431265E+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 = 1048.50906328
-Hartree energ DENC = -2841.68698469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21556163
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00176008
eigenvalues EBANDS = -269.40072526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.35997288 eV
energy without entropy = 370.36173296 energy(sigma->0) = 370.36055957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3660497E+03 (-0.3530818E+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 = 1048.50906328
-Hartree energ DENC = -2841.68698469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21556163
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00333199
eigenvalues EBANDS = -635.45554493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.31024527 eV
energy without entropy = 4.30691329 energy(sigma->0) = 4.30913461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9972566E+02 (-0.9940871E+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 = 1048.50906328
-Hartree energ DENC = -2841.68698469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21556163
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02354957
eigenvalues EBANDS = -735.20142339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41541561 eV
energy without entropy = -95.43896518 energy(sigma->0) = -95.42326546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4390415E+01 (-0.4379829E+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 = 1048.50906328
-Hartree energ DENC = -2841.68698469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21556163
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03564101
eigenvalues EBANDS = -739.60393022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.80583100 eV
energy without entropy = -99.84147201 energy(sigma->0) = -99.81771133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8515325E-01 (-0.8511436E-01)
number of electron 49.9999977 magnetization
augmentation part 2.6691857 magnetization
Broyden mixing:
rms(total) = 0.22150E+01 rms(broyden)= 0.22139E+01
rms(prec ) = 0.27223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -2841.68698469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21556163
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03487320
eigenvalues EBANDS = -739.68831567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.89098425 eV
energy without entropy = -99.92585745 energy(sigma->0) = -99.90260865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8484003E+01 (-0.2999371E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1150243 magnetization
Broyden mixing:
rms(total) = 0.11582E+01 rms(broyden)= 0.11578E+01
rms(prec ) = 0.12942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
1.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -2943.81008221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.84751049
PAW double counting = 3097.67971532 -3036.07824041
entropy T*S EENTRO = 0.02156725
eigenvalues EBANDS = -634.21166577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40698085 eV
energy without entropy = -91.42854810 energy(sigma->0) = -91.41416993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8479306E+00 (-0.1734572E+00)
number of electron 49.9999985 magnetization
augmentation part 2.0281636 magnetization
Broyden mixing:
rms(total) = 0.47869E+00 rms(broyden)= 0.47863E+00
rms(prec ) = 0.58768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
1.1267 1.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -2970.61335458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.94550815
PAW double counting = 4713.70794997 -4652.22806499
entropy T*S EENTRO = 0.01808339
eigenvalues EBANDS = -608.53338668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55905026 eV
energy without entropy = -90.57713364 energy(sigma->0) = -90.56507805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3964344E+00 (-0.5548287E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0495159 magnetization
Broyden mixing:
rms(total) = 0.16452E+00 rms(broyden)= 0.16450E+00
rms(prec ) = 0.22980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.1902 1.1066 1.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -2986.24604712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19362186
PAW double counting = 5425.90791610 -5364.43439964
entropy T*S EENTRO = 0.01541184
eigenvalues EBANDS = -593.74333339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16261589 eV
energy without entropy = -90.17802772 energy(sigma->0) = -90.16775317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9468835E-01 (-0.1337757E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0530560 magnetization
Broyden mixing:
rms(total) = 0.43623E-01 rms(broyden)= 0.43601E-01
rms(prec ) = 0.91438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5371
2.4069 1.1062 1.1062 1.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -3002.50665538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20034676
PAW double counting = 5712.20676761 -5650.78516007
entropy T*S EENTRO = 0.01318103
eigenvalues EBANDS = -578.34062197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06792754 eV
energy without entropy = -90.08110856 energy(sigma->0) = -90.07232121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9328396E-02 (-0.5722336E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0413313 magnetization
Broyden mixing:
rms(total) = 0.34887E-01 rms(broyden)= 0.34871E-01
rms(prec ) = 0.59366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
2.3429 2.3429 0.9390 1.1520 1.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -3012.31609087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59779202
PAW double counting = 5745.03584537 -5683.62886773
entropy T*S EENTRO = 0.01221835
eigenvalues EBANDS = -568.90371076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05859914 eV
energy without entropy = -90.07081749 energy(sigma->0) = -90.06267192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4043016E-02 (-0.1384620E-02)
number of electron 49.9999984 magnetization
augmentation part 2.0476753 magnetization
Broyden mixing:
rms(total) = 0.13870E-01 rms(broyden)= 0.13864E-01
rms(prec ) = 0.32974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
2.6390 2.1831 0.9687 1.2122 1.1760 1.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -3013.04501324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49782807
PAW double counting = 5673.38930562 -5611.93559045
entropy T*S EENTRO = 0.01224974
eigenvalues EBANDS = -568.12563638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06264216 eV
energy without entropy = -90.07489190 energy(sigma->0) = -90.06672540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1959502E-02 (-0.4627345E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0488101 magnetization
Broyden mixing:
rms(total) = 0.13690E-01 rms(broyden)= 0.13687E-01
rms(prec ) = 0.24660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5670
2.7039 2.7039 0.9497 1.2022 1.2022 1.1035 1.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -3015.81568957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59124074
PAW double counting = 5683.93572138 -5622.47686370
entropy T*S EENTRO = 0.01216329
eigenvalues EBANDS = -565.45538828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06460166 eV
energy without entropy = -90.07676495 energy(sigma->0) = -90.06865609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3625805E-02 (-0.2346049E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0463300 magnetization
Broyden mixing:
rms(total) = 0.74854E-02 rms(broyden)= 0.74828E-02
rms(prec ) = 0.14709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7359
3.9497 2.4400 2.2960 0.9361 1.0914 1.0914 1.0414 1.0414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -3017.12333248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59945883
PAW double counting = 5677.02880637 -5615.56792936
entropy T*S EENTRO = 0.01202414
eigenvalues EBANDS = -564.16146944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06822746 eV
energy without entropy = -90.08025160 energy(sigma->0) = -90.07223551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3561529E-02 (-0.1257146E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0455244 magnetization
Broyden mixing:
rms(total) = 0.63857E-02 rms(broyden)= 0.63840E-02
rms(prec ) = 0.95599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7203
4.4780 2.4217 2.4217 1.1732 1.1732 1.0529 0.8957 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -3018.60165066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63820295
PAW double counting = 5689.12554856 -5627.66357442
entropy T*S EENTRO = 0.01199117
eigenvalues EBANDS = -562.72652107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07178899 eV
energy without entropy = -90.08378016 energy(sigma->0) = -90.07578605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2308789E-02 (-0.3314946E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0452837 magnetization
Broyden mixing:
rms(total) = 0.37161E-02 rms(broyden)= 0.37155E-02
rms(prec ) = 0.59490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8463
5.7199 2.7054 2.1675 1.6636 1.0789 1.0789 1.1342 1.1342 0.9335 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -3018.86587468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63823010
PAW double counting = 5685.44061288 -5623.98043339
entropy T*S EENTRO = 0.01200802
eigenvalues EBANDS = -562.46285518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07409778 eV
energy without entropy = -90.08610580 energy(sigma->0) = -90.07810046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1701984E-02 (-0.5824602E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0466759 magnetization
Broyden mixing:
rms(total) = 0.32233E-02 rms(broyden)= 0.32203E-02
rms(prec ) = 0.45135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9297
6.2686 3.0896 2.5215 1.9114 1.0914 1.0914 1.1645 1.1645 1.0786 0.9226
0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -3018.75397616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62184351
PAW double counting = 5680.57148426 -5619.10890151
entropy T*S EENTRO = 0.01202947
eigenvalues EBANDS = -562.56249383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07579977 eV
energy without entropy = -90.08782924 energy(sigma->0) = -90.07980959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.9408106E-03 (-0.1807580E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0464429 magnetization
Broyden mixing:
rms(total) = 0.14792E-02 rms(broyden)= 0.14785E-02
rms(prec ) = 0.18915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9378
6.6747 3.3881 2.5043 2.1329 1.1015 1.1015 1.3480 1.1586 1.1586 0.9337
0.9337 0.8183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -3018.82615973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62305220
PAW double counting = 5683.52874011 -5622.06741671
entropy T*S EENTRO = 0.01201040
eigenvalues EBANDS = -562.49118132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07674058 eV
energy without entropy = -90.08875098 energy(sigma->0) = -90.08074404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3106542E-03 (-0.4719438E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0464394 magnetization
Broyden mixing:
rms(total) = 0.72963E-03 rms(broyden)= 0.72917E-03
rms(prec ) = 0.96776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0459
7.2796 4.0636 2.5791 2.5791 1.8104 1.0843 1.0843 1.1401 1.1401 1.0320
1.0320 0.8862 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -3018.78271322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62019803
PAW double counting = 5683.56686247 -5622.10524258
entropy T*S EENTRO = 0.01201332
eigenvalues EBANDS = -562.53238373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07705123 eV
energy without entropy = -90.08906455 energy(sigma->0) = -90.08105567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.1675083E-03 (-0.2179192E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0462908 magnetization
Broyden mixing:
rms(total) = 0.49307E-03 rms(broyden)= 0.49296E-03
rms(prec ) = 0.60889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9763
7.4321 4.2034 2.6223 2.3659 1.7608 1.0971 1.0971 1.1571 1.1571 1.0862
1.0862 0.9095 0.9095 0.7841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -3018.77302565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62037461
PAW double counting = 5684.98231942 -5623.52083086
entropy T*S EENTRO = 0.01201298
eigenvalues EBANDS = -562.54228372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07721874 eV
energy without entropy = -90.08923172 energy(sigma->0) = -90.08122307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1576121E-04 (-0.1922002E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0462421 magnetization
Broyden mixing:
rms(total) = 0.40128E-03 rms(broyden)= 0.40125E-03
rms(prec ) = 0.50975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0121
7.6515 4.4414 2.7045 2.3981 1.9120 1.6924 1.0995 1.0995 1.1332 1.1332
1.1132 1.1132 0.9067 0.9067 0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -3018.78178241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62084582
PAW double counting = 5684.99110272 -5623.52968603
entropy T*S EENTRO = 0.01201276
eigenvalues EBANDS = -562.53394184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07723450 eV
energy without entropy = -90.08924726 energy(sigma->0) = -90.08123875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.4157547E-04 (-0.5241988E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0462504 magnetization
Broyden mixing:
rms(total) = 0.17872E-03 rms(broyden)= 0.17865E-03
rms(prec ) = 0.23401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0128
7.8311 4.7162 2.9656 2.4824 2.1330 1.4817 1.1036 1.1036 1.1913 1.1913
1.1599 1.1599 0.9601 0.9601 0.8825 0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -3018.78239634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62094943
PAW double counting = 5684.57976022 -5623.11826944
entropy T*S EENTRO = 0.01201488
eigenvalues EBANDS = -562.53354930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07727608 eV
energy without entropy = -90.08929095 energy(sigma->0) = -90.08128103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7478950E-05 (-0.2344909E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0462504 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1048.50906328
-Hartree energ DENC = -3018.77748869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62072962
PAW double counting = 5684.52785228 -5623.06627389
entropy T*S EENTRO = 0.01201564
eigenvalues EBANDS = -562.53833299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07728355 eV
energy without entropy = -90.08929919 energy(sigma->0) = -90.08128877
--------------------------------------------------------------------------------------------------------
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 -79.5710 2 -79.4466 3 -79.7943 4 -79.9372 5 -93.1501
6 -92.9656 7 -93.1682 8 -92.5994 9 -39.7166 10 -39.6635
11 -39.4732 12 -39.4925 13 -39.7934 14 -39.6886 15 -39.6601
16 -39.1213 17 -39.4315 18 -44.2460
E-fermi : -5.5785 XC(G=0): -2.6182 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4974 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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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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-16.736 20.534 0.060 0.025 -0.015 -0.076 -0.031 0.019
-0.047 0.060 -10.238 0.018 -0.044 12.645 -0.024 0.058
-0.020 0.025 0.018 -10.230 0.062 -0.024 12.634 -0.083
0.012 -0.015 -0.044 0.062 -10.308 0.058 -0.083 12.738
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0.025 -0.031 -0.024 12.634 -0.083 0.033 -15.521 0.111
-0.015 0.019 0.058 -0.083 12.738 -0.078 0.111 -15.660
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.165 0.067 -0.040 0.067 0.027 -0.016
0.569 0.140 0.154 0.064 -0.039 0.031 0.013 -0.007
0.165 0.154 2.286 -0.039 0.085 0.296 -0.026 0.060
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-0.016 -0.007 0.060 -0.084 0.392 0.017 -0.023 0.071
------------------------ 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 -66.14406 1221.04741 -106.39644 -47.00620 -129.50914 -680.96227
Hartree 705.71134 1604.73230 708.33496 -23.86471 -67.22354 -491.77174
E(xc) -204.39760 -203.52028 -204.49882 -0.06326 -0.24696 -0.47439
Local -1225.97704 -3369.61848 -1196.96662 62.96012 186.04672 1162.48076
n-local 14.96364 16.78575 16.11648 -1.45262 -0.28366 1.31694
augment 7.84026 5.96263 8.08968 0.68277 0.62391 0.17891
Kinetic 758.57747 713.13043 765.96764 9.34107 10.36298 7.74421
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8929236 -3.9471710 -1.8200636 0.5971722 -0.2296916 -1.4875802
in kB -3.0327993 -6.3240678 -2.9160647 0.9567758 -0.3680068 -2.3833672
external PRESSURE = -4.0909773 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
-----------------------------------------------------------------------------------------------
-.523E+02 0.196E+03 0.647E+02 0.572E+02 -.215E+03 -.727E+02 -.498E+01 0.194E+02 0.806E+01 0.211E-03 -.672E-03 -.319E-03
-.448E+02 -.355E+02 0.141E+03 0.306E+02 0.326E+02 -.148E+03 0.142E+02 0.310E+01 0.741E+01 0.434E-03 0.352E-03 0.630E-04
0.551E+02 0.747E+02 -.178E+03 -.473E+02 -.813E+02 0.194E+03 -.791E+01 0.652E+01 -.162E+02 0.798E-04 -.219E-03 0.112E-03
0.340E+02 -.138E+03 -.114E+02 -.417E+01 0.124E+03 0.285E+01 -.299E+02 0.139E+02 0.860E+01 0.660E-03 0.146E-03 -.889E-04
0.112E+03 0.146E+03 -.894E+01 -.115E+03 -.148E+03 0.806E+01 0.251E+01 0.228E+01 0.804E+00 -.807E-04 -.866E-04 0.571E-04
-.170E+03 0.585E+02 0.437E+02 0.174E+03 -.593E+02 -.440E+02 -.384E+01 0.710E+00 0.323E+00 0.420E-03 -.784E-03 0.563E-04
0.108E+03 -.652E+02 -.145E+03 -.110E+03 0.678E+02 0.147E+03 0.152E+01 -.254E+01 -.154E+01 0.264E-03 0.261E-03 -.425E-03
-.553E+02 -.146E+03 0.601E+02 0.585E+02 0.151E+03 -.619E+02 -.260E+01 -.507E+01 0.159E+01 -.582E-05 0.899E-03 0.567E-04
0.930E+01 0.430E+02 -.259E+02 -.927E+01 -.456E+02 0.276E+02 -.108E-01 0.267E+01 -.174E+01 -.241E-04 -.728E-04 -.201E-04
0.456E+02 0.157E+02 0.272E+02 -.481E+02 -.156E+02 -.292E+02 0.247E+01 -.943E-01 0.198E+01 -.404E-04 -.372E-04 -.182E-04
-.321E+02 0.218E+02 0.400E+02 0.334E+02 -.231E+02 -.426E+02 -.135E+01 0.121E+01 0.263E+01 0.690E-04 -.104E-03 -.346E-04
-.468E+02 0.443E+01 -.273E+02 0.489E+02 -.409E+01 0.296E+02 -.208E+01 -.178E+00 -.233E+01 0.965E-04 -.455E-04 0.145E-04
0.511E+02 -.108E+02 -.121E+02 -.541E+02 0.111E+02 0.121E+02 0.308E+01 -.379E+00 0.170E+00 -.536E-04 0.899E-05 0.664E-05
-.761E+01 -.196E+02 -.489E+02 0.885E+01 0.205E+02 0.517E+02 -.138E+01 -.103E+01 -.270E+01 0.157E-04 0.512E-04 0.269E-04
0.207E+02 -.376E+02 0.228E+02 -.233E+02 0.393E+02 -.232E+02 0.241E+01 -.179E+01 0.253E+00 0.427E-04 0.530E-04 0.336E-04
-.221E+02 -.212E+02 0.384E+02 0.236E+02 0.218E+02 -.409E+02 -.130E+01 -.633E+00 0.265E+01 0.188E-04 0.905E-04 -.540E-05
-.339E+02 -.287E+02 -.222E+02 0.355E+02 0.297E+02 0.245E+02 -.158E+01 -.102E+01 -.243E+01 -.465E-04 0.655E-04 -.341E-04
0.560E+02 -.879E+02 0.310E+02 -.599E+02 0.945E+02 -.342E+02 0.375E+01 -.669E+01 0.325E+01 0.299E-03 -.373E-03 0.199E-03
-----------------------------------------------------------------------------------------------
0.270E+02 -.304E+02 -.108E+02 0.497E-13 -.853E-13 -.213E-13 -.270E+02 0.304E+02 0.108E+02 0.236E-02 -.468E-03 -.321E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67467 2.33367 4.88734 -0.136412 0.041256 0.049395
5.17413 4.84791 4.02874 -0.038783 0.142579 -0.040606
3.22850 3.57324 6.80820 -0.075760 0.004840 -0.008007
3.42791 6.03934 5.78397 0.013318 0.168376 0.002456
3.29210 2.28860 5.77524 0.108631 0.027120 -0.070820
5.83488 3.39934 4.40249 0.017626 -0.066032 -0.051874
2.79053 5.13891 7.00834 -0.134736 0.001555 0.228335
5.26465 6.50360 4.01348 0.501438 -0.037363 -0.187083
3.29343 1.04042 6.58669 0.022114 0.060768 -0.010911
2.12621 2.33533 4.85199 -0.049315 0.000606 -0.008429
6.46470 2.83226 3.18374 0.004727 -0.041082 -0.033341
6.82809 3.50517 5.51245 -0.018640 0.156365 -0.029457
1.30764 5.31783 6.93869 0.020277 -0.108810 0.174513
3.41237 5.60550 8.27439 -0.141523 -0.107003 0.115352
4.03017 7.33259 3.93224 -0.170758 -0.133366 -0.198722
5.93348 6.82044 2.70872 0.173876 0.024085 0.132984
6.05016 6.99686 5.18887 0.021475 -0.035072 -0.160468
2.96722 6.81415 5.42500 -0.117553 -0.098822 0.096681
-----------------------------------------------------------------------------------
total drift: -0.006539 0.000017 -0.007887
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0772835545 eV
energy without entropy= -90.0892991925 energy(sigma->0) = -90.08128877
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.969 0.005 4.212
2 1.232 2.976 0.005 4.213
3 1.236 2.974 0.005 4.214
4 1.244 2.965 0.010 4.218
5 0.672 0.954 0.303 1.929
6 0.670 0.956 0.309 1.935
7 0.675 0.965 0.304 1.944
8 0.680 0.957 0.206 1.843
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.671
User time (sec): 158.935
System time (sec): 0.736
Elapsed time (sec): 159.863
Maximum memory used (kb): 883356.
Average memory used (kb): N/A
Minor page faults: 87931
Major page faults: 0
Voluntary context switches: 3562