iterations/neb0_image07_iter280_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 09:34:25
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 0.481 0.206 0.503- 6 1.64 5 1.65
2 0.575 0.450 0.432- 6 1.64 8 1.64
3 0.315 0.356 0.659- 5 1.64 7 1.64
4 0.351 0.580 0.507- 8 1.65 7 1.65
5 0.339 0.210 0.586- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.612 0.293 0.455- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.289 0.518 0.647- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.497 0.594 0.432- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.342 0.110 0.695- 5 1.48
10 0.231 0.185 0.488- 5 1.49
11 0.662 0.241 0.326- 6 1.48
12 0.714 0.282 0.562- 6 1.48
13 0.143 0.542 0.650- 7 1.49
14 0.359 0.584 0.760- 7 1.49
15 0.339 0.918 0.491- 18 0.75
16 0.471 0.636 0.291- 8 1.49
17 0.584 0.693 0.502- 8 1.49
18 0.308 0.876 0.544- 15 0.75
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)
0.481000690 0.205648490 0.502955200
0.574739250 0.450239070 0.431956880
0.315339960 0.355509950 0.658997560
0.350905440 0.579666780 0.507048740
0.339060760 0.210173880 0.586476740
0.611811680 0.292579250 0.455278240
0.289494730 0.517520400 0.647001410
0.496610760 0.594173400 0.431796130
0.341554630 0.109704490 0.695347410
0.230997270 0.184654870 0.487575560
0.661687530 0.240858300 0.325853710
0.713859750 0.282092250 0.562213050
0.142823190 0.541623130 0.650149560
0.358568690 0.584315600 0.760342240
0.339088150 0.918359760 0.490921950
0.471191760 0.635960890 0.291090440
0.583800350 0.692957830 0.501607160
0.307551170 0.876479550 0.544445710
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)
0.48100069 0.20564849 0.50295520
0.57473925 0.45023907 0.43195688
0.31533996 0.35550995 0.65899756
0.35090544 0.57966678 0.50704874
0.33906076 0.21017388 0.58647674
0.61181168 0.29257925 0.45527824
0.28949473 0.51752040 0.64700141
0.49661076 0.59417340 0.43179613
0.34155463 0.10970449 0.69534741
0.23099727 0.18465487 0.48757556
0.66168753 0.24085830 0.32585371
0.71385975 0.28209225 0.56221305
0.14282319 0.54162313 0.65014956
0.35856869 0.58431560 0.76034224
0.33908815 0.91835976 0.49092195
0.47119176 0.63596089 0.29109044
0.58380035 0.69295783 0.50160716
0.30755117 0.87647955 0.54444571
position of ions in cartesian coordinates (Angst):
4.81000690 2.05648490 5.02955200
5.74739250 4.50239070 4.31956880
3.15339960 3.55509950 6.58997560
3.50905440 5.79666780 5.07048740
3.39060760 2.10173880 5.86476740
6.11811680 2.92579250 4.55278240
2.89494730 5.17520400 6.47001410
4.96610760 5.94173400 4.31796130
3.41554630 1.09704490 6.95347410
2.30997270 1.84654870 4.87575560
6.61687530 2.40858300 3.25853710
7.13859750 2.82092250 5.62213050
1.42823190 5.41623130 6.50149560
3.58568690 5.84315600 7.60342240
3.39088150 9.18359760 4.90921950
4.71191760 6.35960890 2.91090440
5.83800350 6.92957830 5.01607160
3.07551170 8.76479550 5.44445710
--------------------------------------------------------------------------------------------------------
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 4057 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3752244E+03 (-0.1428762E+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 = 1086.03114212
-Hartree energ DENC = -2876.87609913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12340749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01110269
eigenvalues EBANDS = -266.78998535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.22438580 eV
energy without entropy = 375.21328311 energy(sigma->0) = 375.22068490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3705466E+03 (-0.3592824E+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 = 1086.03114212
-Hartree energ DENC = -2876.87609913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12340749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00265278
eigenvalues EBANDS = -637.32813094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.67779031 eV
energy without entropy = 4.67513753 energy(sigma->0) = 4.67690605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1011371E+03 (-0.1008295E+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 = 1086.03114212
-Hartree energ DENC = -2876.87609913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12340749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01383412
eigenvalues EBANDS = -738.47641222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.45930963 eV
energy without entropy = -96.47314375 energy(sigma->0) = -96.46392100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4751525E+01 (-0.4739657E+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 = 1086.03114212
-Hartree energ DENC = -2876.87609913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12340749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01626417
eigenvalues EBANDS = -743.23036696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21083433 eV
energy without entropy = -101.22709849 energy(sigma->0) = -101.21625572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9343109E-01 (-0.9338663E-01)
number of electron 50.0000001 magnetization
augmentation part 2.7036242 magnetization
Broyden mixing:
rms(total) = 0.22734E+01 rms(broyden)= 0.22725E+01
rms(prec ) = 0.27761E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -2876.87609913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12340749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01603103
eigenvalues EBANDS = -743.32356491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30426542 eV
energy without entropy = -101.32029645 energy(sigma->0) = -101.30960910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8669853E+01 (-0.3099490E+01)
number of electron 50.0000002 magnetization
augmentation part 2.1361039 magnetization
Broyden mixing:
rms(total) = 0.11897E+01 rms(broyden)= 0.11893E+01
rms(prec ) = 0.13223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
1.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -2978.78593117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95712347
PAW double counting = 3160.85198339 -3099.24949820
entropy T*S EENTRO = 0.01711347
eigenvalues EBANDS = -638.09149624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63441197 eV
energy without entropy = -92.65152543 energy(sigma->0) = -92.64011646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8714947E+00 (-0.1707923E+00)
number of electron 50.0000002 magnetization
augmentation part 2.0499971 magnetization
Broyden mixing:
rms(total) = 0.47985E+00 rms(broyden)= 0.47978E+00
rms(prec ) = 0.58367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
1.1131 1.4470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3005.28811914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14512859
PAW double counting = 4881.98700955 -4820.51627853
entropy T*S EENTRO = 0.01480796
eigenvalues EBANDS = -612.77175901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76291727 eV
energy without entropy = -91.77772523 energy(sigma->0) = -91.76785326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3779317E+00 (-0.5498637E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0691200 magnetization
Broyden mixing:
rms(total) = 0.16119E+00 rms(broyden)= 0.16118E+00
rms(prec ) = 0.22049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1905 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3020.98658228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45417399
PAW double counting = 5659.33962657 -5597.88335675
entropy T*S EENTRO = 0.01337609
eigenvalues EBANDS = -597.98851651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38498558 eV
energy without entropy = -91.39836167 energy(sigma->0) = -91.38944428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8256521E-01 (-0.1273817E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0705855 magnetization
Broyden mixing:
rms(total) = 0.42224E-01 rms(broyden)= 0.42204E-01
rms(prec ) = 0.85602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5849
2.4575 1.0945 1.0945 1.6932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3036.73366998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45278938
PAW double counting = 5955.57166597 -5894.17137758
entropy T*S EENTRO = 0.01324740
eigenvalues EBANDS = -583.10136886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30242037 eV
energy without entropy = -91.31566776 energy(sigma->0) = -91.30683617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.9238898E-02 (-0.4330011E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0606157 magnetization
Broyden mixing:
rms(total) = 0.29642E-01 rms(broyden)= 0.29632E-01
rms(prec ) = 0.52744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6549
2.5008 2.5008 0.9544 1.1593 1.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3046.77964240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84562100
PAW double counting = 5971.28071644 -5909.89308148
entropy T*S EENTRO = 0.01351099
eigenvalues EBANDS = -573.42659932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29318147 eV
energy without entropy = -91.30669246 energy(sigma->0) = -91.29768513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4915894E-02 (-0.1279263E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0678512 magnetization
Broyden mixing:
rms(total) = 0.15103E-01 rms(broyden)= 0.15095E-01
rms(prec ) = 0.30165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6967
2.8713 2.0399 2.0399 0.9421 1.1433 1.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3048.05860928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74579808
PAW double counting = 5885.32919260 -5823.89414198
entropy T*S EENTRO = 0.01351029
eigenvalues EBANDS = -572.10014038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29809736 eV
energy without entropy = -91.31160766 energy(sigma->0) = -91.30260079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.3292279E-02 (-0.3054690E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0679395 magnetization
Broyden mixing:
rms(total) = 0.10795E-01 rms(broyden)= 0.10794E-01
rms(prec ) = 0.18610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
3.7803 2.5310 2.1529 1.1629 1.1629 0.9375 1.0443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3051.24507551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85515786
PAW double counting = 5910.38029390 -5848.94286330
entropy T*S EENTRO = 0.01347055
eigenvalues EBANDS = -569.02866645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30138964 eV
energy without entropy = -91.31486019 energy(sigma->0) = -91.30587983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 662
total energy-change (2. order) :-0.3804685E-02 (-0.2043089E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0647231 magnetization
Broyden mixing:
rms(total) = 0.49591E-02 rms(broyden)= 0.49544E-02
rms(prec ) = 0.89349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8482
4.2842 2.4549 2.2376 1.4374 0.9470 1.0896 1.1674 1.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3052.95914025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87663041
PAW double counting = 5911.78957909 -5850.35537909
entropy T*S EENTRO = 0.01353457
eigenvalues EBANDS = -567.33671236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30519433 eV
energy without entropy = -91.31872889 energy(sigma->0) = -91.30970585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3394771E-02 (-0.8020794E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0661962 magnetization
Broyden mixing:
rms(total) = 0.29774E-02 rms(broyden)= 0.29749E-02
rms(prec ) = 0.51436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9580
5.6689 2.6671 2.3810 1.7771 1.1171 1.1171 0.9087 0.9925 0.9925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3053.18917193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86328935
PAW double counting = 5911.42985076 -5849.99321112
entropy T*S EENTRO = 0.01359885
eigenvalues EBANDS = -567.09923832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30858910 eV
energy without entropy = -91.32218795 energy(sigma->0) = -91.31312205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1248101E-02 (-0.1730643E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0655067 magnetization
Broyden mixing:
rms(total) = 0.23958E-02 rms(broyden)= 0.23951E-02
rms(prec ) = 0.37538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
5.9716 2.7394 2.0386 2.0386 1.1429 1.1429 0.9333 0.9333 1.1320 1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3053.44304627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87092546
PAW double counting = 5915.04142287 -5853.60760629
entropy T*S EENTRO = 0.01359108
eigenvalues EBANDS = -566.85141735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30983720 eV
energy without entropy = -91.32342828 energy(sigma->0) = -91.31436756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1001017E-02 (-0.2265325E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0657637 magnetization
Broyden mixing:
rms(total) = 0.17124E-02 rms(broyden)= 0.17105E-02
rms(prec ) = 0.26051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9945
6.8220 3.1529 2.4999 2.0682 1.1603 1.1603 1.0982 0.9372 0.9372 1.0515
1.0515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3053.32865121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86131014
PAW double counting = 5910.39872682 -5848.96285496
entropy T*S EENTRO = 0.01354432
eigenvalues EBANDS = -566.95920663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31083822 eV
energy without entropy = -91.32438254 energy(sigma->0) = -91.31535299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.5198086E-03 (-0.5340694E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0657223 magnetization
Broyden mixing:
rms(total) = 0.13618E-02 rms(broyden)= 0.13617E-02
rms(prec ) = 0.18198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9713
7.1087 3.3977 2.5597 2.0295 1.6331 1.1503 1.1503 0.9612 0.9612 0.9455
0.9455 0.8130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3053.37024289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86288383
PAW double counting = 5912.07948879 -5850.64424111
entropy T*S EENTRO = 0.01356028
eigenvalues EBANDS = -566.91910024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31135802 eV
energy without entropy = -91.32491831 energy(sigma->0) = -91.31587812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1685476E-03 (-0.2624021E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0657511 magnetization
Broyden mixing:
rms(total) = 0.66455E-03 rms(broyden)= 0.66400E-03
rms(prec ) = 0.92718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0471
7.3508 4.1075 2.5220 2.5220 1.8565 1.0138 1.0138 1.1528 1.1528 1.0289
1.0289 0.9315 0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3053.34922912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86201795
PAW double counting = 5911.26514805 -5849.82964194
entropy T*S EENTRO = 0.01356970
eigenvalues EBANDS = -566.93968452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31152657 eV
energy without entropy = -91.32509627 energy(sigma->0) = -91.31604980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.1730076E-03 (-0.1968085E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0656722 magnetization
Broyden mixing:
rms(total) = 0.24153E-03 rms(broyden)= 0.24124E-03
rms(prec ) = 0.34995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0368
7.6226 4.4593 2.6945 2.4282 1.9630 1.0033 1.0033 1.1645 1.1645 1.1461
1.1461 0.9338 0.9338 0.8518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3053.32620466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86104705
PAW double counting = 5910.60583107 -5849.17030686
entropy T*S EENTRO = 0.01357360
eigenvalues EBANDS = -566.96193309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31169958 eV
energy without entropy = -91.32527317 energy(sigma->0) = -91.31622411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2988990E-04 (-0.3118737E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0656211 magnetization
Broyden mixing:
rms(total) = 0.20277E-03 rms(broyden)= 0.20270E-03
rms(prec ) = 0.28157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1162
7.8132 4.7722 2.7591 2.7591 2.1842 1.8846 1.0199 1.0199 1.1716 1.1716
1.3030 1.1168 0.9381 0.9381 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3053.33566683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86176416
PAW double counting = 5911.05711515 -5849.62173948
entropy T*S EENTRO = 0.01357347
eigenvalues EBANDS = -566.95306926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31172947 eV
energy without entropy = -91.32530294 energy(sigma->0) = -91.31625396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.2409323E-04 (-0.3751323E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0656105 magnetization
Broyden mixing:
rms(total) = 0.92008E-04 rms(broyden)= 0.91920E-04
rms(prec ) = 0.12064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0632
7.9646 4.9876 3.0419 2.6396 2.0838 2.0141 1.0228 1.0228 1.1858 1.1858
1.1154 1.1154 0.9507 0.9507 0.8653 0.8653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3053.33513950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86177055
PAW double counting = 5910.96330035 -5849.52797052
entropy T*S EENTRO = 0.01356833
eigenvalues EBANDS = -566.95357609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31175356 eV
energy without entropy = -91.32532189 energy(sigma->0) = -91.31627634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3647397E-06 (-0.6475859E-07)
number of electron 50.0000002 magnetization
augmentation part 2.0656105 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.03114212
-Hartree energ DENC = -3053.33499542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86174585
PAW double counting = 5910.96858735 -5849.53323654
entropy T*S EENTRO = 0.01356881
eigenvalues EBANDS = -566.95371728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31175393 eV
energy without entropy = -91.32532273 energy(sigma->0) = -91.31627686
--------------------------------------------------------------------------------------------------------
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 -79.6937 2 -79.7223 3 -79.7455 4 -79.7390 5 -93.1305
6 -93.1154 7 -93.1785 8 -93.1571 9 -39.6692 10 -39.6296
11 -39.6722 12 -39.6213 13 -39.7315 14 -39.6819 15 -40.5081
16 -39.6490 17 -39.6414 18 -40.5057
E-fermi : -5.6616 XC(G=0): -2.5841 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3227 2.00000
2 -23.8090 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
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-16.763 20.569 0.055 0.021 -0.005 -0.069 -0.027 0.007
-0.043 0.055 -10.252 0.012 -0.036 12.664 -0.016 0.048
-0.017 0.021 0.012 -10.251 0.063 -0.016 12.663 -0.085
0.004 -0.005 -0.036 0.063 -10.347 0.048 -0.085 12.791
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total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.152 0.056 -0.014 0.062 0.023 -0.006
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0.152 0.141 2.263 -0.027 0.073 0.281 -0.017 0.050
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-0.006 -0.003 0.050 -0.085 0.414 0.014 -0.024 0.078
------------------------ 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 244.69702 1302.67152 -461.33945 -125.77032 -146.74765 -681.84520
Hartree 917.65493 1736.44017 399.23742 -84.80144 -89.99381 -441.36607
E(xc) -204.58612 -203.97021 -204.95248 -0.08607 -0.18253 -0.61078
Local -1739.41204 -3595.97511 -529.66204 207.82869 229.08138 1099.57905
n-local 14.89488 13.43357 15.46600 0.45273 0.05367 0.56264
augment 7.57635 7.00116 8.07165 0.07241 0.23469 0.75692
Kinetic 748.83413 730.24326 762.64921 2.12176 7.94462 23.12021
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8077890 -2.6225820 -2.9966191 -0.1822492 0.3903810 0.1967719
in kB -4.4985759 -4.2018414 -4.8011152 -0.2919955 0.6254596 0.3152635
external PRESSURE = -4.5005108 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
-----------------------------------------------------------------------------------------------
-.465E+02 0.187E+03 0.476E+02 0.482E+02 -.205E+03 -.544E+02 -.185E+01 0.177E+02 0.686E+01 0.107E-03 -.624E-04 -.830E-04
-.157E+03 -.502E+02 0.979E+02 0.166E+03 0.530E+02 -.103E+03 -.837E+01 -.275E+01 0.489E+01 0.148E-03 0.922E-04 -.142E-03
0.953E+02 0.427E+02 -.176E+03 -.951E+02 -.460E+02 0.193E+03 -.148E+00 0.355E+01 -.170E+02 -.224E-03 -.754E-04 0.430E-03
0.122E+03 -.147E+03 0.645E+02 -.139E+03 0.156E+03 -.769E+02 0.163E+02 -.912E+01 0.125E+02 0.191E-03 0.166E-03 -.215E-04
0.104E+03 0.140E+03 -.315E+02 -.107E+03 -.142E+03 0.317E+02 0.270E+01 0.257E+01 -.319E+00 -.105E-03 -.645E-04 0.102E-03
-.167E+03 0.776E+02 0.444E+02 0.170E+03 -.789E+02 -.446E+02 -.345E+01 0.143E+01 0.239E+00 -.519E-04 0.525E-03 -.126E-03
0.106E+03 -.928E+02 -.125E+03 -.108E+03 0.951E+02 0.127E+03 0.127E+01 -.225E+01 -.256E+01 -.231E-04 0.258E-04 0.215E-03
-.660E+02 -.149E+03 0.877E+02 0.673E+02 0.152E+03 -.890E+02 -.122E+01 -.293E+01 0.112E+01 0.308E-03 -.348E-03 -.785E-04
0.777E+01 0.366E+02 -.379E+02 -.768E+01 -.389E+02 0.403E+02 -.467E-01 0.219E+01 -.238E+01 -.272E-04 -.360E-04 0.271E-04
0.430E+02 0.204E+02 0.271E+02 -.453E+02 -.210E+02 -.292E+02 0.229E+01 0.551E+00 0.213E+01 -.153E-04 -.106E-04 0.149E-04
-.285E+02 0.220E+02 0.428E+02 0.296E+02 -.233E+02 -.457E+02 -.110E+01 0.110E+01 0.283E+01 0.174E-05 0.201E-04 -.270E-04
-.452E+02 0.108E+02 -.276E+02 0.475E+02 -.110E+02 0.300E+02 -.220E+01 0.238E+00 -.232E+01 0.413E-05 0.341E-04 0.661E-08
0.502E+02 -.152E+02 -.123E+02 -.534E+02 0.157E+02 0.123E+02 0.316E+01 -.506E+00 -.862E-01 0.240E-05 -.113E-04 0.527E-04
-.888E+01 -.270E+02 -.476E+02 0.104E+02 0.284E+02 0.501E+02 -.148E+01 -.144E+01 -.242E+01 -.844E-05 0.214E-04 0.510E-04
-.589E+00 -.750E+01 0.194E+02 0.275E+01 0.103E+02 -.231E+02 -.214E+01 -.281E+01 0.364E+01 0.136E-04 -.231E-04 0.314E-04
0.149E+01 -.236E+02 0.494E+02 -.206E+01 0.245E+02 -.524E+02 0.535E+00 -.894E+00 0.301E+01 0.292E-04 0.544E-05 -.178E-04
-.337E+02 -.383E+02 -.121E+02 0.355E+02 0.404E+02 0.136E+02 -.186E+01 -.209E+01 -.146E+01 -.232E-04 -.722E-05 -.289E-04
0.182E+02 0.638E+01 -.154E+02 -.204E+02 -.927E+01 0.190E+02 0.214E+01 0.285E+01 -.362E+01 0.404E-04 0.171E-04 0.891E-06
-----------------------------------------------------------------------------------------------
-.457E+01 -.738E+01 -.502E+01 0.497E-13 -.746E-13 -.320E-13 0.455E+01 0.740E+01 0.500E+01 0.368E-03 0.269E-03 0.400E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.81001 2.05648 5.02955 -0.121566 0.039422 0.042882
5.74739 4.50239 4.31957 -0.004508 0.060058 0.018021
3.15340 3.55510 6.58998 0.062122 0.204999 -0.034075
3.50905 5.79667 5.07049 -0.075566 -0.086138 0.063063
3.39061 2.10174 5.86477 0.016522 -0.018380 -0.086963
6.11812 2.92579 4.55278 0.005607 0.085048 0.011817
2.89495 5.17520 6.47001 -0.016206 -0.013184 0.027359
4.96611 5.94173 4.31796 0.123296 -0.006713 -0.160233
3.41555 1.09704 6.95347 0.047293 -0.050237 0.000239
2.30997 1.84655 4.87576 -0.068752 -0.018430 0.024663
6.61688 2.40858 3.25854 -0.014352 -0.151587 -0.058885
7.13860 2.82092 5.62213 0.127109 0.035118 0.062513
1.42823 5.41623 6.50150 0.024502 0.043215 -0.085997
3.58569 5.84316 7.60342 0.008466 -0.043333 0.097011
3.39088 9.18360 4.90922 0.024612 0.012430 -0.065737
4.71192 6.35961 2.91090 -0.035530 -0.035924 0.070807
5.83800 6.92958 5.01607 -0.084429 -0.021305 0.052774
3.07551 8.76480 5.44446 -0.018619 -0.035059 0.020741
-----------------------------------------------------------------------------------
total drift: -0.017740 0.013693 -0.018411
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3117539268 eV
energy without entropy= -91.3253227320 energy(sigma->0) = -91.31627686
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.214
2 1.231 2.988 0.004 4.223
3 1.235 2.976 0.005 4.216
4 1.239 2.965 0.005 4.210
5 0.673 0.955 0.306 1.934
6 0.671 0.959 0.313 1.943
7 0.673 0.955 0.303 1.931
8 0.671 0.954 0.307 1.933
9 0.153 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 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.25 26.15
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): 158.848
User time (sec): 158.064
System time (sec): 0.784
Elapsed time (sec): 159.190
Maximum memory used (kb): 890564.
Average memory used (kb): N/A
Minor page faults: 156071
Major page faults: 0
Voluntary context switches: 4023