./iterations/neb0_image02_iter252_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 08:16:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.458 0.265 0.490- 6 1.63 5 1.64
2 0.532 0.492 0.366- 6 1.64 8 1.65
3 0.312 0.356 0.700- 5 1.64 7 1.65
4 0.259 0.609 0.606- 18 0.97 7 1.65
5 0.327 0.240 0.585- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.584 0.349 0.428- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.244 0.503 0.732- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.561 0.654 0.357- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.345 0.110 0.654- 5 1.48
10 0.206 0.239 0.498- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.682 0.377 0.536- 6 1.49
13 0.097 0.487 0.748- 7 1.48
14 0.311 0.554 0.854- 7 1.49
15 0.436 0.721 0.311- 8 1.49
16 0.673 0.681 0.262- 8 1.49
17 0.601 0.708 0.491- 8 1.50
18 0.340 0.659 0.595- 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)
0.458131740 0.265022890 0.490026070
0.531760120 0.492162820 0.366081920
0.311796370 0.355645670 0.700057650
0.258654130 0.608885390 0.606410270
0.326804130 0.239897390 0.584625750
0.583643850 0.349294790 0.427821780
0.243840570 0.502646650 0.732023820
0.561385330 0.654097370 0.356622120
0.344762950 0.110087170 0.654297490
0.205671120 0.239384760 0.497658030
0.641875700 0.268323520 0.317772570
0.682223870 0.377388320 0.536003090
0.097286810 0.486605440 0.748412660
0.311183080 0.554320770 0.854282640
0.436356000 0.720629940 0.310845420
0.673487370 0.681213720 0.261980840
0.600738240 0.707969730 0.491195430
0.340484940 0.658941790 0.594940370
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)
0.45813174 0.26502289 0.49002607
0.53176012 0.49216282 0.36608192
0.31179637 0.35564567 0.70005765
0.25865413 0.60888539 0.60641027
0.32680413 0.23989739 0.58462575
0.58364385 0.34929479 0.42782178
0.24384057 0.50264665 0.73202382
0.56138533 0.65409737 0.35662212
0.34476295 0.11008717 0.65429749
0.20567112 0.23938476 0.49765803
0.64187570 0.26832352 0.31777257
0.68222387 0.37738832 0.53600309
0.09728681 0.48660544 0.74841266
0.31118308 0.55432077 0.85428264
0.43635600 0.72062994 0.31084542
0.67348737 0.68121372 0.26198084
0.60073824 0.70796973 0.49119543
0.34048494 0.65894179 0.59494037
position of ions in cartesian coordinates (Angst):
4.58131740 2.65022890 4.90026070
5.31760120 4.92162820 3.66081920
3.11796370 3.55645670 7.00057650
2.58654130 6.08885390 6.06410270
3.26804130 2.39897390 5.84625750
5.83643850 3.49294790 4.27821780
2.43840570 5.02646650 7.32023820
5.61385330 6.54097370 3.56622120
3.44762950 1.10087170 6.54297490
2.05671120 2.39384760 4.97658030
6.41875700 2.68323520 3.17772570
6.82223870 3.77388320 5.36003090
0.97286810 4.86605440 7.48412660
3.11183080 5.54320770 8.54282640
4.36356000 7.20629940 3.10845420
6.73487370 6.81213720 2.61980840
6.00738240 7.07969730 4.91195430
3.40484940 6.58941790 5.94940370
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1345
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) : 0.3663003E+03 (-0.1429831E+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 = 837.15129204
-Hartree energ DENC = -2631.45251269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82145073
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00403547
eigenvalues EBANDS = -271.94066874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.30034386 eV
energy without entropy = 366.30437933 energy(sigma->0) = 366.30168901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3660283E+03 (-0.3553712E+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 = 837.15129204
-Hartree energ DENC = -2631.45251269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82145073
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00360879
eigenvalues EBANDS = -637.97661593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.27204093 eV
energy without entropy = 0.26843214 energy(sigma->0) = 0.27083800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.9590801E+02 (-0.9557888E+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 = 837.15129204
-Hartree energ DENC = -2631.45251269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82145073
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02241493
eigenvalues EBANDS = -733.90343375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63597075 eV
energy without entropy = -95.65838568 energy(sigma->0) = -95.64344239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4616914E+01 (-0.4606668E+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 = 837.15129204
-Hartree energ DENC = -2631.45251269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82145073
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02784702
eigenvalues EBANDS = -738.52578012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25288503 eV
energy without entropy = -100.28073205 energy(sigma->0) = -100.26216737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9223998E-01 (-0.9221113E-01)
number of electron 50.0000024 magnetization
augmentation part 2.6725914 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22221E+01
rms(prec ) = 0.27349E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2631.45251269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82145073
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02755108
eigenvalues EBANDS = -738.61772417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34512501 eV
energy without entropy = -100.37267610 energy(sigma->0) = -100.35430871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8668690E+01 (-0.3099766E+01)
number of electron 50.0000021 magnetization
augmentation part 2.1095660 magnetization
Broyden mixing:
rms(total) = 0.11728E+01 rms(broyden)= 0.11724E+01
rms(prec ) = 0.13057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2734.69717811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60748536
PAW double counting = 3105.99278189 -3044.41012205
entropy T*S EENTRO = 0.02346004
eigenvalues EBANDS = -631.97930537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67643501 eV
energy without entropy = -91.69989505 energy(sigma->0) = -91.68425502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8222161E+00 (-0.1811504E+00)
number of electron 50.0000020 magnetization
augmentation part 2.0219597 magnetization
Broyden mixing:
rms(total) = 0.48465E+00 rms(broyden)= 0.48458E+00
rms(prec ) = 0.59069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
1.1412 1.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2760.91963181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70612910
PAW double counting = 4738.37788101 -4676.90503629
entropy T*S EENTRO = 0.02169252
eigenvalues EBANDS = -606.92169668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85421894 eV
energy without entropy = -90.87591146 energy(sigma->0) = -90.86144978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3802666E+00 (-0.5538548E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0451174 magnetization
Broyden mixing:
rms(total) = 0.16956E+00 rms(broyden)= 0.16955E+00
rms(prec ) = 0.22963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.2002 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2775.73079712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94093949
PAW double counting = 5447.93736009 -5386.46530552
entropy T*S EENTRO = 0.02129336
eigenvalues EBANDS = -592.96388589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47395235 eV
energy without entropy = -90.49524571 energy(sigma->0) = -90.48105013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8472682E-01 (-0.1347138E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0485613 magnetization
Broyden mixing:
rms(total) = 0.42670E-01 rms(broyden)= 0.42647E-01
rms(prec ) = 0.83988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
2.4107 1.1056 1.1056 1.5464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2791.66352698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97857060
PAW double counting = 5759.26447158 -5697.84780591
entropy T*S EENTRO = 0.02103470
eigenvalues EBANDS = -577.92841274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38922553 eV
energy without entropy = -90.41026022 energy(sigma->0) = -90.39623709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4446274E-02 (-0.4863298E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0378163 magnetization
Broyden mixing:
rms(total) = 0.32809E-01 rms(broyden)= 0.32794E-01
rms(prec ) = 0.54171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
2.2525 2.2525 0.9188 1.1229 1.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2800.47210346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35803201
PAW double counting = 5799.77466835 -5738.37311205
entropy T*S EENTRO = 0.02070770
eigenvalues EBANDS = -569.47941504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38477925 eV
energy without entropy = -90.40548695 energy(sigma->0) = -90.39168182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3789006E-02 (-0.7766881E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0410271 magnetization
Broyden mixing:
rms(total) = 0.11688E-01 rms(broyden)= 0.11685E-01
rms(prec ) = 0.30715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
2.6524 2.0644 1.0712 1.0712 1.2005 1.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2800.87695757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27863522
PAW double counting = 5742.27392160 -5680.83757237
entropy T*S EENTRO = 0.02052392
eigenvalues EBANDS = -569.03356229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38856826 eV
energy without entropy = -90.40909217 energy(sigma->0) = -90.39540956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3062726E-02 (-0.6595822E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0447803 magnetization
Broyden mixing:
rms(total) = 0.13591E-01 rms(broyden)= 0.13583E-01
rms(prec ) = 0.23795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5148
2.6395 2.6395 1.1470 1.1470 0.9798 1.0252 1.0252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2803.29761767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35258259
PAW double counting = 5742.95650969 -5681.50872985
entropy T*S EENTRO = 0.02021293
eigenvalues EBANDS = -566.70103190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39163098 eV
energy without entropy = -90.41184391 energy(sigma->0) = -90.39836863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2560169E-02 (-0.1961982E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0425528 magnetization
Broyden mixing:
rms(total) = 0.80859E-02 rms(broyden)= 0.80836E-02
rms(prec ) = 0.14940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6348
3.3197 2.5215 2.0282 0.9333 1.0814 1.0814 1.0565 1.0565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2804.34411323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35245850
PAW double counting = 5728.33147525 -5666.88202808
entropy T*S EENTRO = 0.02020182
eigenvalues EBANDS = -565.65862865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39419115 eV
energy without entropy = -90.41439297 energy(sigma->0) = -90.40092509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3067800E-02 (-0.1302142E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0412638 magnetization
Broyden mixing:
rms(total) = 0.70646E-02 rms(broyden)= 0.70623E-02
rms(prec ) = 0.10275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6958
4.2391 2.4365 2.4365 1.1628 1.1628 1.0724 0.8965 0.9275 0.9275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2805.81802212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39398866
PAW double counting = 5739.56351546 -5678.11406937
entropy T*S EENTRO = 0.02007285
eigenvalues EBANDS = -564.22918766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39725895 eV
energy without entropy = -90.41733180 energy(sigma->0) = -90.40394990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1780372E-02 (-0.3021211E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0405431 magnetization
Broyden mixing:
rms(total) = 0.53521E-02 rms(broyden)= 0.53514E-02
rms(prec ) = 0.75997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7870
5.1801 2.6619 2.3950 1.4938 1.0556 1.0556 1.0871 1.0871 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2806.30510386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40540297
PAW double counting = 5741.10671015 -5679.65920491
entropy T*S EENTRO = 0.01998975
eigenvalues EBANDS = -563.75327665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39903932 eV
energy without entropy = -90.41902908 energy(sigma->0) = -90.40570257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1426480E-02 (-0.1009904E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0428333 magnetization
Broyden mixing:
rms(total) = 0.38208E-02 rms(broyden)= 0.38151E-02
rms(prec ) = 0.52229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8368
5.9406 2.8056 2.5410 1.7883 1.0246 1.0246 1.1328 1.1328 0.9616 0.9616
0.8913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2806.17041143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38609244
PAW double counting = 5733.92208405 -5672.47001516
entropy T*S EENTRO = 0.01996797
eigenvalues EBANDS = -563.87462691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40046580 eV
energy without entropy = -90.42043377 energy(sigma->0) = -90.40712179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5942035E-03 (-0.1229313E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0426158 magnetization
Broyden mixing:
rms(total) = 0.27648E-02 rms(broyden)= 0.27647E-02
rms(prec ) = 0.34712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8189
6.1614 2.8961 2.3710 2.1012 1.0556 1.0556 1.1731 1.1731 0.9922 0.9922
0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2806.23626370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38681865
PAW double counting = 5736.09605320 -5674.64529662
entropy T*S EENTRO = 0.01999730
eigenvalues EBANDS = -563.80881207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40106001 eV
energy without entropy = -90.42105731 energy(sigma->0) = -90.40772577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3057206E-03 (-0.1079062E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0423131 magnetization
Broyden mixing:
rms(total) = 0.81092E-03 rms(broyden)= 0.80861E-03
rms(prec ) = 0.11957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9455
7.1141 3.5226 2.4890 2.3001 1.5749 1.0714 1.0714 1.1726 1.1726 1.0039
1.0039 0.8976 0.8976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2806.20436131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38416081
PAW double counting = 5737.39063728 -5675.93976297
entropy T*S EENTRO = 0.01998619
eigenvalues EBANDS = -563.83846896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40136573 eV
energy without entropy = -90.42135192 energy(sigma->0) = -90.40802779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 529
total energy-change (2. order) :-0.1805290E-03 (-0.2920737E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0420075 magnetization
Broyden mixing:
rms(total) = 0.55833E-03 rms(broyden)= 0.55762E-03
rms(prec ) = 0.74410E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9195
7.2511 3.9244 2.6215 2.2419 1.6949 1.0652 1.0652 1.1029 1.1029 1.0864
1.0864 0.9477 0.8416 0.8416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2806.23639436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38638439
PAW double counting = 5739.62377636 -5678.17347446
entropy T*S EENTRO = 0.01997076
eigenvalues EBANDS = -563.80825218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40154626 eV
energy without entropy = -90.42151702 energy(sigma->0) = -90.40820318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3295232E-04 (-0.3463829E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0419841 magnetization
Broyden mixing:
rms(total) = 0.54100E-03 rms(broyden)= 0.54096E-03
rms(prec ) = 0.68643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9679
7.4708 4.1856 2.4680 2.4680 1.7578 1.7578 1.0803 1.0803 1.2165 1.2165
1.0738 1.0738 0.9388 0.8650 0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2806.22875393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38599835
PAW double counting = 5739.30486906 -5677.85444885
entropy T*S EENTRO = 0.01998299
eigenvalues EBANDS = -563.81567006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40157921 eV
energy without entropy = -90.42156220 energy(sigma->0) = -90.40824020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4866247E-04 (-0.1076805E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0420628 magnetization
Broyden mixing:
rms(total) = 0.36427E-03 rms(broyden)= 0.36405E-03
rms(prec ) = 0.46940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9566
7.6245 4.4907 2.8078 2.8078 2.0505 1.6171 1.0716 1.0716 1.0783 1.0783
1.0821 1.0821 0.9059 0.8707 0.8330 0.8330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2806.20478203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38502023
PAW double counting = 5737.78700755 -5676.33631798
entropy T*S EENTRO = 0.01999672
eigenvalues EBANDS = -563.83899560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40162787 eV
energy without entropy = -90.42162460 energy(sigma->0) = -90.40829345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4886746E-05 (-0.3346317E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0420628 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.15129204
-Hartree energ DENC = -2806.20735501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38525177
PAW double counting = 5737.88189942 -5676.43120947
entropy T*S EENTRO = 0.01998523
eigenvalues EBANDS = -563.83664792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40163276 eV
energy without entropy = -90.42161798 energy(sigma->0) = -90.40829450
--------------------------------------------------------------------------------------------------------
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 -79.7230 2 -79.7131 3 -79.6140 4 -79.6539 5 -93.0920
6 -93.1283 7 -92.9549 8 -92.8677 9 -39.6540 10 -39.6089
11 -39.6614 12 -39.6548 13 -39.5696 14 -39.6175 15 -39.8494
16 -39.8047 17 -39.8331 18 -44.0438
E-fermi : -5.8104 XC(G=0): -2.6748 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2221 2.00000
2 -24.0346 2.00000
3 -23.6816 2.00000
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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
13.688 -16.772 -0.029 -0.016 0.002 0.037 0.020 -0.003
-16.772 20.581 0.037 0.020 -0.003 -0.047 -0.025 0.004
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-0.016 0.020 0.026 -10.268 0.070 -0.035 12.686 -0.093
0.002 -0.003 -0.047 0.070 -10.339 0.063 -0.093 12.780
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0.020 -0.025 -0.035 12.686 -0.093 0.047 -15.593 0.125
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.001 0.065 -0.096 0.398 0.019 -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 -4.06916 841.85591 -0.63752 11.49793 -168.88770 -604.29340
Hartree 737.94154 1294.58018 773.69870 -26.11864 -97.54235 -427.48297
E(xc) -204.18594 -203.58331 -204.36901 0.18513 -0.18883 -0.33769
Local -1310.43132 -2693.62002 -1365.09911 26.94578 257.61319 1016.38496
n-local 16.89836 16.60281 16.16651 0.23521 -0.24799 -0.30585
augment 7.03030 6.65384 8.04597 -0.72672 0.42632 0.60782
Kinetic 746.33403 727.22540 761.70485 -12.02974 8.68777 15.27839
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9491420 -2.7521527 -2.9565573 -0.0110401 -0.1395923 -0.1487497
in kB -4.7250485 -4.4094367 -4.7369290 -0.0176882 -0.2236516 -0.2383234
external PRESSURE = -4.6238047 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
-----------------------------------------------------------------------------------------------
-.364E+02 0.154E+03 0.533E+02 0.373E+02 -.166E+03 -.597E+02 -.905E+00 0.120E+02 0.639E+01 -.237E-04 -.347E-03 0.635E-03
-.124E+02 -.428E+02 0.124E+03 -.375E+01 0.388E+02 -.135E+03 0.161E+02 0.405E+01 0.105E+02 0.516E-03 0.373E-03 -.189E-03
0.170E+02 0.718E+02 -.163E+03 -.695E+01 -.772E+02 0.179E+03 -.100E+02 0.555E+01 -.167E+02 0.458E-04 -.684E-03 0.798E-03
0.108E+03 -.148E+03 0.513E+02 -.140E+03 0.148E+03 -.710E+02 0.323E+02 -.109E+00 0.197E+02 -.488E-03 0.840E-03 -.327E-04
0.917E+02 0.146E+03 0.438E+00 -.945E+02 -.148E+03 -.519E+00 0.271E+01 0.258E+01 0.419E-01 -.132E-02 -.991E-04 0.170E-02
-.155E+03 0.641E+02 0.310E+02 0.159E+03 -.648E+02 -.309E+02 -.388E+01 0.683E+00 -.620E-01 0.147E-02 0.269E-03 -.226E-03
0.850E+02 -.474E+02 -.140E+03 -.868E+02 0.493E+02 0.142E+03 0.172E+01 -.189E+01 -.221E+01 0.191E-03 -.212E-03 -.326E-03
-.475E+02 -.141E+03 0.449E+02 0.481E+02 0.145E+03 -.451E+02 -.550E+00 -.310E+01 0.236E+00 0.521E-04 0.632E-03 -.195E-04
0.241E+01 0.457E+02 -.219E+02 -.201E+01 -.486E+02 0.234E+02 -.382E+00 0.279E+01 -.151E+01 -.946E-04 -.101E-03 0.132E-03
0.439E+02 0.172E+02 0.261E+02 -.464E+02 -.173E+02 -.279E+02 0.255E+01 0.125E-01 0.184E+01 -.125E-03 -.648E-04 0.117E-03
-.292E+02 0.288E+02 0.351E+02 0.305E+02 -.306E+02 -.374E+02 -.125E+01 0.175E+01 0.238E+01 0.120E-03 -.103E-03 -.668E-04
-.437E+02 0.220E+00 -.274E+02 0.458E+02 0.339E+00 0.297E+02 -.208E+01 -.582E+00 -.229E+01 0.151E-03 -.211E-04 0.914E-04
0.486E+02 -.294E+00 -.183E+02 -.518E+02 -.647E-01 0.186E+02 0.318E+01 0.329E+00 -.345E+00 -.649E-04 -.218E-04 0.151E-04
-.961E+01 -.196E+02 -.446E+02 0.110E+02 0.207E+02 0.472E+02 -.142E+01 -.109E+01 -.261E+01 0.245E-04 0.331E-04 0.493E-04
0.235E+02 -.292E+02 0.215E+02 -.262E+02 0.306E+02 -.225E+02 0.265E+01 -.139E+01 0.979E+00 -.531E-05 0.107E-03 -.184E-05
-.311E+02 -.185E+02 0.274E+02 0.334E+02 0.191E+02 -.294E+02 -.235E+01 -.569E+00 0.197E+01 0.127E-04 0.840E-04 -.332E-04
-.205E+02 -.281E+02 -.250E+02 0.212E+02 0.292E+02 0.277E+02 -.845E+00 -.110E+01 -.268E+01 -.919E-05 0.110E-03 0.618E-04
-.651E+02 -.670E+02 0.821E+01 0.723E+02 0.716E+02 -.940E+01 -.702E+01 -.450E+01 0.120E+01 -.407E-03 -.116E-03 0.936E-04
-----------------------------------------------------------------------------------------------
-.305E+02 -.154E+02 -.170E+02 -.426E-13 -.711E-13 -.959E-13 0.305E+02 0.154E+02 0.169E+02 0.383E-04 0.677E-03 0.280E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58132 2.65023 4.90026 -0.003198 -0.019019 -0.015244
5.31760 4.92163 3.66082 0.002922 0.062879 -0.026377
3.11796 3.55646 7.00058 0.019652 0.113139 0.005096
2.58654 6.08885 6.06410 -0.145702 -0.028568 -0.028982
3.26804 2.39897 5.84626 -0.056169 0.001914 -0.036928
5.83644 3.49295 4.27822 0.006609 -0.032841 0.027191
2.43841 5.02647 7.32024 -0.027891 -0.032831 0.005923
5.61385 6.54097 3.56622 0.069383 -0.021828 0.041921
3.44763 1.10087 6.54297 0.022305 -0.038859 0.007340
2.05671 2.39385 4.97658 0.023558 -0.005771 -0.003508
6.41876 2.68324 3.17773 0.003762 -0.012764 0.012459
6.82224 3.77388 5.36003 0.033651 -0.023373 0.018062
0.97287 4.86605 7.48413 -0.022295 -0.030675 0.033021
3.11183 5.54321 8.54283 0.008600 -0.013486 0.011636
4.36356 7.20630 3.10845 0.002207 0.028554 -0.009670
6.73487 6.81214 2.61981 -0.037020 0.011201 -0.028148
6.00738 7.07970 4.91195 -0.080275 -0.037679 -0.028699
3.40485 6.58942 5.94940 0.179902 0.080006 0.014908
-----------------------------------------------------------------------------------
total drift: 0.007166 0.005777 -0.012481
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4016327581 eV
energy without entropy= -90.4216179838 energy(sigma->0) = -90.40829450
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.221
2 1.235 2.973 0.005 4.213
3 1.238 2.969 0.005 4.212
4 1.245 2.949 0.011 4.204
5 0.671 0.958 0.309 1.938
6 0.670 0.960 0.312 1.942
7 0.675 0.962 0.299 1.936
8 0.687 0.979 0.203 1.868
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 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 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 159.313
User time (sec): 158.481
System time (sec): 0.832
Elapsed time (sec): 159.465
Maximum memory used (kb): 888332.
Average memory used (kb): N/A
Minor page faults: 152250
Major page faults: 0
Voluntary context switches: 2516