./iterations/neb0_image02_iter207_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 06:09:08
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 0.461 0.259 0.491- 6 1.63 5 1.64
2 0.529 0.489 0.368- 6 1.64 8 1.65
3 0.316 0.359 0.697- 5 1.64 7 1.65
4 0.265 0.611 0.603- 18 0.96 7 1.66
5 0.328 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.347 0.429- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.247 0.505 0.729- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.557 0.651 0.359- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.341 0.110 0.656- 5 1.49
10 0.208 0.241 0.495- 5 1.49
11 0.643 0.268 0.319- 6 1.48
12 0.683 0.377 0.536- 6 1.49
13 0.101 0.490 0.744- 7 1.48
14 0.314 0.555 0.852- 7 1.49
15 0.431 0.718 0.314- 8 1.49
16 0.667 0.680 0.263- 8 1.50
17 0.593 0.705 0.494- 8 1.50
18 0.340 0.670 0.597- 4 0.96
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)
0.461335390 0.258564550 0.491477410
0.528952240 0.488920190 0.368080020
0.315629140 0.358507690 0.696906830
0.265103950 0.611117620 0.602749190
0.327779890 0.239494730 0.584514540
0.584094250 0.346713740 0.429325850
0.247487930 0.505079720 0.729056670
0.556711750 0.650905280 0.358976730
0.341269620 0.109726920 0.656089150
0.208369020 0.241058010 0.495435980
0.643219120 0.268285300 0.318521030
0.683402660 0.376736550 0.535994320
0.100728890 0.489509030 0.744306790
0.314003870 0.554656430 0.852359510
0.431402940 0.717647240 0.313585260
0.667196500 0.680454860 0.262639150
0.593338780 0.704903350 0.494310310
0.340060230 0.670236770 0.596729340
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)
0.46133539 0.25856455 0.49147741
0.52895224 0.48892019 0.36808002
0.31562914 0.35850769 0.69690683
0.26510395 0.61111762 0.60274919
0.32777989 0.23949473 0.58451454
0.58409425 0.34671374 0.42932585
0.24748793 0.50507972 0.72905667
0.55671175 0.65090528 0.35897673
0.34126962 0.10972692 0.65608915
0.20836902 0.24105801 0.49543598
0.64321912 0.26828530 0.31852103
0.68340266 0.37673655 0.53599432
0.10072889 0.48950903 0.74430679
0.31400387 0.55465643 0.85235951
0.43140294 0.71764724 0.31358526
0.66719650 0.68045486 0.26263915
0.59333878 0.70490335 0.49431031
0.34006023 0.67023677 0.59672934
position of ions in cartesian coordinates (Angst):
4.61335390 2.58564550 4.91477410
5.28952240 4.88920190 3.68080020
3.15629140 3.58507690 6.96906830
2.65103950 6.11117620 6.02749190
3.27779890 2.39494730 5.84514540
5.84094250 3.46713740 4.29325850
2.47487930 5.05079720 7.29056670
5.56711750 6.50905280 3.58976730
3.41269620 1.09726920 6.56089150
2.08369020 2.41058010 4.95435980
6.43219120 2.68285300 3.18521030
6.83402660 3.76736550 5.35994320
1.00728890 4.89509030 7.44306790
3.14003870 5.54656430 8.52359510
4.31402940 7.17647240 3.13585260
6.67196500 6.80454860 2.62639150
5.93338780 7.04903350 4.94310310
3.40060230 6.70236770 5.96729340
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3669087E+03 (-0.1429925E+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 = 851.88198538
-Hartree energ DENC = -2645.84263119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84451835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00443838
eigenvalues EBANDS = -271.70442787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.90870103 eV
energy without entropy = 366.90426265 energy(sigma->0) = 366.90722157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3654911E+03 (-0.3545665E+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 = 851.88198538
-Hartree energ DENC = -2645.84263119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84451835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00280065
eigenvalues EBANDS = -637.19385997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.41763120 eV
energy without entropy = 1.41483055 energy(sigma->0) = 1.41669765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9716351E+02 (-0.9683104E+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 = 851.88198538
-Hartree energ DENC = -2645.84263119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84451835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02168527
eigenvalues EBANDS = -734.37625777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74588197 eV
energy without entropy = -95.76756724 energy(sigma->0) = -95.75311040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4510377E+01 (-0.4499677E+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 = 851.88198538
-Hartree energ DENC = -2645.84263119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84451835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02859433
eigenvalues EBANDS = -738.89354378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25625893 eV
energy without entropy = -100.28485326 energy(sigma->0) = -100.26579037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8801572E-01 (-0.8797849E-01)
number of electron 50.0000094 magnetization
augmentation part 2.6758095 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22231E+01
rms(prec ) = 0.27361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2645.84263119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84451835
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02821467
eigenvalues EBANDS = -738.98117985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34427465 eV
energy without entropy = -100.37248932 energy(sigma->0) = -100.35367954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8674571E+01 (-0.3101913E+01)
number of electron 50.0000080 magnetization
augmentation part 2.1129985 magnetization
Broyden mixing:
rms(total) = 0.11720E+01 rms(broyden)= 0.11716E+01
rms(prec ) = 0.13050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2749.15661667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63202913
PAW double counting = 3105.31747990 -3043.73773614
entropy T*S EENTRO = 0.02362603
eigenvalues EBANDS = -632.26562279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66970396 eV
energy without entropy = -91.69332999 energy(sigma->0) = -91.67757930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8180561E+00 (-0.1838023E+00)
number of electron 50.0000079 magnetization
augmentation part 2.0242428 magnetization
Broyden mixing:
rms(total) = 0.48433E+00 rms(broyden)= 0.48426E+00
rms(prec ) = 0.59064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
1.1460 1.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2775.55459787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73647495
PAW double counting = 4737.02774874 -4675.56146848
entropy T*S EENTRO = 0.02211295
eigenvalues EBANDS = -607.03905469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85164781 eV
energy without entropy = -90.87376077 energy(sigma->0) = -90.85901880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3807804E+00 (-0.5477666E-01)
number of electron 50.0000080 magnetization
augmentation part 2.0476208 magnetization
Broyden mixing:
rms(total) = 0.17012E+00 rms(broyden)= 0.17011E+00
rms(prec ) = 0.23097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2010 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2790.31268676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96173590
PAW double counting = 5440.81110211 -5379.34569464
entropy T*S EENTRO = 0.02118146
eigenvalues EBANDS = -593.12364207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47086742 eV
energy without entropy = -90.49204888 energy(sigma->0) = -90.47792791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8651708E-01 (-0.1376188E-01)
number of electron 50.0000080 magnetization
augmentation part 2.0513030 magnetization
Broyden mixing:
rms(total) = 0.42759E-01 rms(broyden)= 0.42736E-01
rms(prec ) = 0.84942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
2.3992 1.1077 1.1077 1.5309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2806.36296365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00292363
PAW double counting = 5752.81837473 -5691.40890890
entropy T*S EENTRO = 0.02080394
eigenvalues EBANDS = -577.97171667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38435034 eV
energy without entropy = -90.40515429 energy(sigma->0) = -90.39128499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5108935E-02 (-0.4959066E-02)
number of electron 50.0000080 magnetization
augmentation part 2.0402712 magnetization
Broyden mixing:
rms(total) = 0.33036E-01 rms(broyden)= 0.33021E-01
rms(prec ) = 0.54879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
2.2692 2.2692 0.9314 1.1342 1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2815.25894900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38243239
PAW double counting = 5791.27066178 -5729.87705303
entropy T*S EENTRO = 0.02045833
eigenvalues EBANDS = -569.43392845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37924141 eV
energy without entropy = -90.39969974 energy(sigma->0) = -90.38606085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3863146E-02 (-0.8585599E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0439933 magnetization
Broyden mixing:
rms(total) = 0.11752E-01 rms(broyden)= 0.11749E-01
rms(prec ) = 0.30772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5489
2.6632 2.0379 1.0291 1.1521 1.2056 1.2056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2815.73854849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29988079
PAW double counting = 5731.54616608 -5670.11529561
entropy T*S EENTRO = 0.02036241
eigenvalues EBANDS = -568.91280630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38310455 eV
energy without entropy = -90.40346696 energy(sigma->0) = -90.38989202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2867184E-02 (-0.6376923E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0472004 magnetization
Broyden mixing:
rms(total) = 0.13413E-01 rms(broyden)= 0.13406E-01
rms(prec ) = 0.23736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
2.6355 2.6355 0.9705 1.1456 1.1456 1.0322 1.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2818.27895003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38218181
PAW double counting = 5735.84798893 -5674.40772378
entropy T*S EENTRO = 0.02011224
eigenvalues EBANDS = -566.46671746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38597174 eV
energy without entropy = -90.40608397 energy(sigma->0) = -90.39267582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2559590E-02 (-0.1874231E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0451427 magnetization
Broyden mixing:
rms(total) = 0.81783E-02 rms(broyden)= 0.81761E-02
rms(prec ) = 0.15197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
3.3655 2.4951 2.1129 0.9353 1.0880 1.0880 1.0583 1.0583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2819.27093591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37909619
PAW double counting = 5720.53978815 -5659.09723115
entropy T*S EENTRO = 0.02010426
eigenvalues EBANDS = -565.47648944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38853133 eV
energy without entropy = -90.40863559 energy(sigma->0) = -90.39523275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3289759E-02 (-0.1402004E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0438342 magnetization
Broyden mixing:
rms(total) = 0.71262E-02 rms(broyden)= 0.71239E-02
rms(prec ) = 0.10329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7051
4.3095 2.4380 2.4380 1.1654 1.1654 1.0686 0.8945 0.9331 0.9331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2820.82757226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42226087
PAW double counting = 5731.91318649 -5670.47046171
entropy T*S EENTRO = 0.01999196
eigenvalues EBANDS = -563.96636300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39182109 eV
energy without entropy = -90.41181305 energy(sigma->0) = -90.39848507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1741814E-02 (-0.2936369E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0431389 magnetization
Broyden mixing:
rms(total) = 0.52525E-02 rms(broyden)= 0.52518E-02
rms(prec ) = 0.75204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7916
5.2189 2.6856 2.3420 1.4662 1.0632 1.0632 1.0980 1.0980 0.9406 0.9406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2821.27234208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43189196
PAW double counting = 5732.67796855 -5671.23713199
entropy T*S EENTRO = 0.01993780
eigenvalues EBANDS = -563.53102372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39356290 eV
energy without entropy = -90.41350070 energy(sigma->0) = -90.40020883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1507121E-02 (-0.1092867E-03)
number of electron 50.0000080 magnetization
augmentation part 2.0455285 magnetization
Broyden mixing:
rms(total) = 0.41840E-02 rms(broyden)= 0.41783E-02
rms(prec ) = 0.56762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8465
5.9392 2.8010 2.5836 1.7867 1.0328 1.0328 1.1402 1.1402 1.0066 0.9704
0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2821.10590663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41096265
PAW double counting = 5725.28774175 -5663.84222585
entropy T*S EENTRO = 0.01993882
eigenvalues EBANDS = -563.68271734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39507002 eV
energy without entropy = -90.41500884 energy(sigma->0) = -90.40171630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6533245E-03 (-0.1671688E-04)
number of electron 50.0000080 magnetization
augmentation part 2.0451251 magnetization
Broyden mixing:
rms(total) = 0.26480E-02 rms(broyden)= 0.26477E-02
rms(prec ) = 0.32874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8174
6.1507 2.8898 2.3015 2.1435 1.0489 1.0489 1.1681 1.1681 1.0050 1.0050
0.9553 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2821.21450832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41409158
PAW double counting = 5728.32862335 -5666.88499606
entropy T*S EENTRO = 0.01996281
eigenvalues EBANDS = -563.57603328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39572335 eV
energy without entropy = -90.41568616 energy(sigma->0) = -90.40237762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2694365E-03 (-0.6499465E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0450202 magnetization
Broyden mixing:
rms(total) = 0.12477E-02 rms(broyden)= 0.12472E-02
rms(prec ) = 0.16885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9466
7.0314 3.5490 2.5599 2.2750 1.5638 1.0687 1.0687 1.1594 1.1594 1.0368
1.0368 0.8986 0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2821.15436403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41000913
PAW double counting = 5728.70066721 -5667.25648807
entropy T*S EENTRO = 0.01993955
eigenvalues EBANDS = -563.63289315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39599278 eV
energy without entropy = -90.41593233 energy(sigma->0) = -90.40263930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1964335E-03 (-0.5595885E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0444961 magnetization
Broyden mixing:
rms(total) = 0.70593E-03 rms(broyden)= 0.70449E-03
rms(prec ) = 0.91645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9099
7.2476 3.9468 2.6023 2.2068 1.5242 1.0702 1.0702 1.1049 1.1049 1.1194
1.1194 0.9589 0.9003 0.7633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2821.20622977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41324760
PAW double counting = 5731.62298899 -5670.17968372
entropy T*S EENTRO = 0.01993257
eigenvalues EBANDS = -563.58358146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39618922 eV
energy without entropy = -90.41612179 energy(sigma->0) = -90.40283341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2353740E-04 (-0.5573376E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0445179 magnetization
Broyden mixing:
rms(total) = 0.61565E-03 rms(broyden)= 0.61557E-03
rms(prec ) = 0.78623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9233
7.4546 4.0170 2.5459 2.1846 1.6614 1.0887 1.0887 1.2365 1.2365 1.3268
1.3268 1.1174 0.8868 0.8386 0.8386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2821.19645048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41264056
PAW double counting = 5731.00733439 -5669.56388384
entropy T*S EENTRO = 0.01994494
eigenvalues EBANDS = -563.59293490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39621275 eV
energy without entropy = -90.41615770 energy(sigma->0) = -90.40286107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.5408612E-04 (-0.1136266E-05)
number of electron 50.0000080 magnetization
augmentation part 2.0445970 magnetization
Broyden mixing:
rms(total) = 0.36944E-03 rms(broyden)= 0.36920E-03
rms(prec ) = 0.47396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9492
7.7054 4.3465 2.7210 2.7210 2.1415 1.5569 1.0830 1.0830 1.0274 1.0274
1.1124 1.1124 0.9090 0.9090 0.9048 0.8271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2821.18074143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41216623
PAW double counting = 5729.74647013 -5668.30282405
entropy T*S EENTRO = 0.01995717
eigenvalues EBANDS = -563.60843146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39626684 eV
energy without entropy = -90.41622401 energy(sigma->0) = -90.40291923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9913093E-05 (-0.4438805E-06)
number of electron 50.0000080 magnetization
augmentation part 2.0445970 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 851.88198538
-Hartree energ DENC = -2821.17539316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41195006
PAW double counting = 5729.70659061 -5668.26283300
entropy T*S EENTRO = 0.01994518
eigenvalues EBANDS = -563.61367301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39627675 eV
energy without entropy = -90.41622193 energy(sigma->0) = -90.40292515
--------------------------------------------------------------------------------------------------------
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 -79.7237 2 -79.6887 3 -79.6332 4 -79.6271 5 -93.1051
6 -93.1088 7 -92.9815 8 -92.8363 9 -39.6585 10 -39.6246
11 -39.6523 12 -39.6639 13 -39.5891 14 -39.6503 15 -39.7639
16 -39.7765 17 -39.8122 18 -44.1434
E-fermi : -5.8069 XC(G=0): -2.6693 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2237 2.00000
2 -24.0269 2.00000
3 -23.6801 2.00000
4 -23.3629 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
13.687 -16.771 -0.034 -0.015 0.004 0.043 0.019 -0.006
-16.771 20.579 0.044 0.019 -0.006 -0.055 -0.024 0.007
-0.034 0.044 -10.255 0.025 -0.046 12.669 -0.034 0.062
-0.015 0.019 0.025 -10.268 0.069 -0.034 12.685 -0.092
0.004 -0.006 -0.046 0.069 -10.339 0.062 -0.092 12.781
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0.019 -0.024 -0.034 12.685 -0.092 0.045 -15.592 0.124
-0.006 0.007 0.062 -0.092 12.781 -0.083 0.124 -15.720
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.119 0.051 -0.015 0.048 0.020 -0.006
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-0.006 -0.003 0.063 -0.095 0.398 0.018 -0.027 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 -23.19246 886.23088 -11.15853 4.28879 -160.38924 -603.30641
Hartree 726.59695 1325.17518 769.41321 -33.34414 -94.02240 -430.53654
E(xc) -204.25037 -203.55401 -204.40425 0.19058 -0.17848 -0.31565
Local -1282.32262 -2765.15086 -1351.07184 42.47305 246.76898 1020.10242
n-local 16.63684 16.52768 16.03023 0.22147 -0.19209 -0.32571
augment 7.21523 6.47093 8.10201 -0.80453 0.37961 0.51354
Kinetic 749.24409 724.00685 762.35858 -12.79935 7.94571 13.80046
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5392687 -2.7602953 -3.1975475 0.2258792 0.3120919 -0.0678921
in kB -4.0683588 -4.4224826 -5.1230380 0.3618986 0.5000265 -0.1087752
external PRESSURE = -4.5379598 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
-----------------------------------------------------------------------------------------------
-.411E+02 0.162E+03 0.508E+02 0.429E+02 -.176E+03 -.568E+02 -.180E+01 0.140E+02 0.606E+01 0.182E-03 0.239E-03 0.514E-03
-.122E+02 -.407E+02 0.126E+03 -.416E+01 0.362E+02 -.137E+03 0.164E+02 0.445E+01 0.104E+02 0.118E-02 0.481E-03 0.520E-03
0.168E+02 0.684E+02 -.162E+03 -.597E+01 -.732E+02 0.178E+03 -.108E+02 0.479E+01 -.160E+02 0.120E-03 -.679E-03 0.161E-03
0.105E+03 -.143E+03 0.516E+02 -.136E+03 0.138E+03 -.735E+02 0.296E+02 0.438E+01 0.220E+02 -.763E-03 0.629E-03 -.356E-03
0.961E+02 0.144E+03 -.196E+01 -.988E+02 -.147E+03 0.164E+01 0.273E+01 0.235E+01 0.298E+00 -.955E-03 -.184E-03 0.107E-02
-.156E+03 0.613E+02 0.316E+02 0.160E+03 -.620E+02 -.318E+02 -.399E+01 0.801E+00 0.800E-01 0.125E-02 -.144E-04 0.168E-04
0.875E+02 -.494E+02 -.140E+03 -.892E+02 0.510E+02 0.142E+03 0.169E+01 -.152E+01 -.272E+01 -.240E-06 0.445E-03 -.667E-03
-.484E+02 -.142E+03 0.466E+02 0.487E+02 0.145E+03 -.468E+02 -.328E+00 -.304E+01 0.199E+00 0.278E-04 0.792E-03 0.645E-04
0.405E+01 0.452E+02 -.225E+02 -.376E+01 -.479E+02 0.241E+02 -.288E+00 0.277E+01 -.153E+01 -.796E-04 -.835E-04 0.910E-04
0.441E+02 0.167E+02 0.265E+02 -.466E+02 -.166E+02 -.284E+02 0.252E+01 -.318E-01 0.190E+01 -.781E-04 -.445E-04 0.108E-03
-.298E+02 0.282E+02 0.356E+02 0.311E+02 -.300E+02 -.380E+02 -.128E+01 0.170E+01 0.242E+01 0.618E-04 -.552E-04 -.692E-05
-.443E+02 -.347E+00 -.270E+02 0.464E+02 0.955E+00 0.294E+02 -.211E+01 -.628E+00 -.226E+01 0.461E-04 -.170E-04 0.297E-04
0.488E+02 -.630E+00 -.179E+02 -.520E+02 0.273E+00 0.183E+02 0.318E+01 0.313E+00 -.324E+00 -.664E-04 0.144E-04 -.141E-04
-.929E+01 -.192E+02 -.451E+02 0.107E+02 0.203E+02 0.477E+02 -.142E+01 -.104E+01 -.265E+01 0.872E-05 0.651E-04 0.365E-04
0.235E+02 -.293E+02 0.221E+02 -.262E+02 0.306E+02 -.230E+02 0.264E+01 -.139E+01 0.961E+00 0.667E-04 0.377E-04 0.513E-04
-.307E+02 -.190E+02 0.278E+02 0.329E+02 0.196E+02 -.297E+02 -.228E+01 -.619E+00 0.200E+01 -.483E-04 0.626E-04 0.678E-05
-.206E+02 -.285E+02 -.249E+02 0.214E+02 0.295E+02 0.275E+02 -.773E+00 -.110E+01 -.269E+01 -.591E-04 0.354E-04 -.140E-04
-.605E+02 -.756E+02 0.320E+01 0.677E+02 0.815E+02 -.392E+01 -.672E+01 -.551E+01 0.762E+00 -.646E-03 -.384E-03 0.507E-04
-----------------------------------------------------------------------------------------------
-.269E+02 -.207E+02 -.189E+02 -.128E-12 -.426E-13 -.114E-12 0.269E+02 0.207E+02 0.189E+02 0.244E-03 0.134E-02 0.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61335 2.58565 4.91477 -0.005947 -0.006041 -0.003819
5.28952 4.88920 3.68080 0.018600 -0.050458 -0.000208
3.15629 3.58508 6.96907 0.000795 0.007179 -0.003722
2.65104 6.11118 6.02749 -0.600014 -0.459086 0.152222
3.27780 2.39495 5.84515 -0.019717 -0.036757 -0.016422
5.84094 3.46714 4.29326 0.001361 0.066985 -0.046760
2.47488 5.05080 7.29057 0.025223 0.139952 -0.179868
5.56712 6.50905 3.58977 -0.024121 0.104111 -0.002582
3.41270 1.09727 6.56089 0.001886 0.034784 -0.000865
2.08369 2.41058 4.95436 -0.009728 -0.005022 0.004172
6.43219 2.68285 3.18521 0.039176 -0.068846 -0.044045
6.83403 3.76737 5.35994 0.038913 -0.018123 0.067206
1.00729 4.89509 7.44307 -0.016669 -0.043097 0.015445
3.14004 5.54656 8.52360 0.010575 0.053131 0.027492
4.31403 7.17647 3.13585 0.007378 -0.015466 -0.009956
6.67197 6.80455 2.62639 -0.030682 -0.015943 0.057966
5.93339 7.04903 4.94310 -0.007931 -0.036378 -0.055192
3.40060 6.70237 5.96729 0.570902 0.349075 0.038936
-----------------------------------------------------------------------------------
total drift: -0.005086 -0.013129 0.002155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3962767535 eV
energy without entropy= -90.4162219320 energy(sigma->0) = -90.40292515
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.983 0.004 4.221
2 1.235 2.972 0.005 4.212
3 1.237 2.971 0.005 4.213
4 1.243 2.955 0.010 4.208
5 0.671 0.958 0.309 1.937
6 0.671 0.962 0.311 1.943
7 0.674 0.959 0.297 1.930
8 0.686 0.978 0.204 1.868
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 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 159.610
User time (sec): 158.890
System time (sec): 0.720
Elapsed time (sec): 159.715
Maximum memory used (kb): 882372.
Average memory used (kb): N/A
Minor page faults: 116749
Major page faults: 0
Voluntary context switches: 2567