iterations/neb0_image09_iter94_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:51:44
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 0.472 0.214 0.495- 6 1.64 5 1.64
2 0.561 0.452 0.401- 8 1.64 6 1.64
3 0.328 0.354 0.676- 7 1.65 5 1.65
4 0.369 0.584 0.539- 8 1.64 7 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.515 0.670- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.340 0.102 0.681- 5 1.48
10 0.218 0.210 0.495- 5 1.49
11 0.659 0.233 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.323 0.880 0.414- 18 0.75
16 0.476 0.679 0.330- 8 1.48
17 0.612 0.664 0.535- 8 1.49
18 0.306 0.852 0.482- 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)
0.472164620 0.213596090 0.494853870
0.560934230 0.452168230 0.400809870
0.328090600 0.354064460 0.676216260
0.368771750 0.584384140 0.538783310
0.335565650 0.216313100 0.586232070
0.603119720 0.299433670 0.444951910
0.296535160 0.515480890 0.670027070
0.506889140 0.599196550 0.450889400
0.339604120 0.101786340 0.680579380
0.218204190 0.209669950 0.494604610
0.659128970 0.232501490 0.325053470
0.701949280 0.305793820 0.556501740
0.150214160 0.538041700 0.656436040
0.351349690 0.575524920 0.794454410
0.323242340 0.879737030 0.414276540
0.476359680 0.678964080 0.329549930
0.611786290 0.663675210 0.535111480
0.306176610 0.852186300 0.481726620
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)
0.47216462 0.21359609 0.49485387
0.56093423 0.45216823 0.40080987
0.32809060 0.35406446 0.67621626
0.36877175 0.58438414 0.53878331
0.33556565 0.21631310 0.58623207
0.60311972 0.29943367 0.44495191
0.29653516 0.51548089 0.67002707
0.50688914 0.59919655 0.45088940
0.33960412 0.10178634 0.68057938
0.21820419 0.20966995 0.49460461
0.65912897 0.23250149 0.32505347
0.70194928 0.30579382 0.55650174
0.15021416 0.53804170 0.65643604
0.35134969 0.57552492 0.79445441
0.32324234 0.87973703 0.41427654
0.47635968 0.67896408 0.32954993
0.61178629 0.66367521 0.53511148
0.30617661 0.85218630 0.48172662
position of ions in cartesian coordinates (Angst):
4.72164620 2.13596090 4.94853870
5.60934230 4.52168230 4.00809870
3.28090600 3.54064460 6.76216260
3.68771750 5.84384140 5.38783310
3.35565650 2.16313100 5.86232070
6.03119720 2.99433670 4.44951910
2.96535160 5.15480890 6.70027070
5.06889140 5.99196550 4.50889400
3.39604120 1.01786340 6.80579380
2.18204190 2.09669950 4.94604610
6.59128970 2.32501490 3.25053470
7.01949280 3.05793820 5.56501740
1.50214160 5.38041700 6.56436040
3.51349690 5.75524920 7.94454410
3.23242340 8.79737030 4.14276540
4.76359680 6.78964080 3.29549930
6.11786290 6.63675210 5.35111480
3.06176610 8.52186300 4.81726620
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4061 (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) : 0.3743753E+03 (-0.1427993E+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 = 1074.55931388
-Hartree energ DENC = -2866.30233665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06855259
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01779556
eigenvalues EBANDS = -266.69289031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.37525306 eV
energy without entropy = 374.35745750 energy(sigma->0) = 374.36932121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719176E+03 (-0.3595649E+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 = 1074.55931388
-Hartree energ DENC = -2866.30233665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06855259
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00463893
eigenvalues EBANDS = -638.59728865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.45769809 eV
energy without entropy = 2.45305916 energy(sigma->0) = 2.45615178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9920029E+02 (-0.9886252E+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 = 1074.55931388
-Hartree energ DENC = -2866.30233665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06855259
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01435145
eigenvalues EBANDS = -737.80729397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74259471 eV
energy without entropy = -96.75694617 energy(sigma->0) = -96.74737853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4482082E+01 (-0.4472729E+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 = 1074.55931388
-Hartree energ DENC = -2866.30233665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06855259
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01843721
eigenvalues EBANDS = -742.29346136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22467634 eV
energy without entropy = -101.24311355 energy(sigma->0) = -101.23082208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8900302E-01 (-0.8896372E-01)
number of electron 50.0000002 magnetization
augmentation part 2.6975128 magnetization
Broyden mixing:
rms(total) = 0.22659E+01 rms(broyden)= 0.22650E+01
rms(prec ) = 0.27693E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -2866.30233665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06855259
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01811938
eigenvalues EBANDS = -742.38214655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31367936 eV
energy without entropy = -101.33179874 energy(sigma->0) = -101.31971915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8644538E+01 (-0.3085320E+01)
number of electron 50.0000001 magnetization
augmentation part 2.1286504 magnetization
Broyden mixing:
rms(total) = 0.11884E+01 rms(broyden)= 0.11881E+01
rms(prec ) = 0.13210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -2968.12654767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89559749
PAW double counting = 3151.10583830 -3089.49165416
entropy T*S EENTRO = 0.01684339
eigenvalues EBANDS = -637.26368409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66914167 eV
energy without entropy = -92.68598506 energy(sigma->0) = -92.67475613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8673543E+00 (-0.1706858E+00)
number of electron 50.0000000 magnetization
augmentation part 2.0431736 magnetization
Broyden mixing:
rms(total) = 0.47947E+00 rms(broyden)= 0.47940E+00
rms(prec ) = 0.58365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1124 1.4410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -2994.39553585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06701301
PAW double counting = 4858.23993923 -4796.74814048
entropy T*S EENTRO = 0.01501797
eigenvalues EBANDS = -612.17454638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80178741 eV
energy without entropy = -91.81680538 energy(sigma->0) = -91.80679340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3774490E+00 (-0.5469391E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0620922 magnetization
Broyden mixing:
rms(total) = 0.16248E+00 rms(broyden)= 0.16246E+00
rms(prec ) = 0.22185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1931 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -3010.09437455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37311749
PAW double counting = 5626.11572757 -5564.63471513
entropy T*S EENTRO = 0.01390569
eigenvalues EBANDS = -597.39246452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42433837 eV
energy without entropy = -91.43824406 energy(sigma->0) = -91.42897360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8207800E-01 (-0.1304213E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0641825 magnetization
Broyden mixing:
rms(total) = 0.42447E-01 rms(broyden)= 0.42425E-01
rms(prec ) = 0.85931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
2.4450 1.0959 1.0959 1.6995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -3025.86840209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37430339
PAW double counting = 5924.46021351 -5863.03176147
entropy T*S EENTRO = 0.01386091
eigenvalues EBANDS = -582.48493969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34226037 eV
energy without entropy = -91.35612128 energy(sigma->0) = -91.34688067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8928528E-02 (-0.4562881E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0535728 magnetization
Broyden mixing:
rms(total) = 0.30261E-01 rms(broyden)= 0.30248E-01
rms(prec ) = 0.53354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
2.4832 2.4832 0.9507 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -3035.89060131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76607389
PAW double counting = 5936.73957263 -5875.32601069
entropy T*S EENTRO = 0.01416317
eigenvalues EBANDS = -572.83099460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33333184 eV
energy without entropy = -91.34749501 energy(sigma->0) = -91.33805289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4447375E-02 (-0.1280075E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0608094 magnetization
Broyden mixing:
rms(total) = 0.14238E-01 rms(broyden)= 0.14230E-01
rms(prec ) = 0.29915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6637
2.8075 1.9534 1.9534 0.9506 1.1587 1.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -3037.07315391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66887391
PAW double counting = 5854.85361924 -5793.39281729
entropy T*S EENTRO = 0.01410482
eigenvalues EBANDS = -571.60287106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33777921 eV
energy without entropy = -91.35188404 energy(sigma->0) = -91.34248082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3005080E-02 (-0.2977249E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0613718 magnetization
Broyden mixing:
rms(total) = 0.11574E-01 rms(broyden)= 0.11573E-01
rms(prec ) = 0.19730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7794
3.6061 2.5550 2.0069 0.9953 0.9953 1.1487 1.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -3040.09759075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76796971
PAW double counting = 5872.26922355 -5810.80510046
entropy T*S EENTRO = 0.01405776
eigenvalues EBANDS = -568.68380919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34078429 eV
energy without entropy = -91.35484206 energy(sigma->0) = -91.34547022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3784229E-02 (-0.1601097E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0586661 magnetization
Broyden mixing:
rms(total) = 0.43278E-02 rms(broyden)= 0.43239E-02
rms(prec ) = 0.88040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8530
4.3938 2.5451 2.1768 1.3853 0.9527 1.0487 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -3041.74542700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78579142
PAW double counting = 5874.22641508 -5812.76390175
entropy T*S EENTRO = 0.01410801
eigenvalues EBANDS = -567.05601936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34456852 eV
energy without entropy = -91.35867654 energy(sigma->0) = -91.34927119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3222649E-02 (-0.5542623E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0583188 magnetization
Broyden mixing:
rms(total) = 0.34189E-02 rms(broyden)= 0.34172E-02
rms(prec ) = 0.56106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9222
5.4956 2.6638 2.3489 1.5667 0.9183 1.0801 1.0801 1.0733 1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -3042.34325623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79253506
PAW double counting = 5880.15008361 -5818.68824188
entropy T*S EENTRO = 0.01414633
eigenvalues EBANDS = -566.46752314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34779117 eV
energy without entropy = -91.36193750 energy(sigma->0) = -91.35250662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1650137E-02 (-0.1473312E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0578758 magnetization
Broyden mixing:
rms(total) = 0.34307E-02 rms(broyden)= 0.34304E-02
rms(prec ) = 0.47713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9998
6.2647 2.8086 2.3337 2.0124 1.2073 1.2073 0.9568 0.9568 1.1254 1.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -3042.56517036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79688680
PAW double counting = 5881.49358544 -5820.03361087
entropy T*S EENTRO = 0.01412983
eigenvalues EBANDS = -566.24972723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34944131 eV
energy without entropy = -91.36357114 energy(sigma->0) = -91.35415125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1328092E-02 (-0.3497789E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0591530 magnetization
Broyden mixing:
rms(total) = 0.20124E-02 rms(broyden)= 0.20101E-02
rms(prec ) = 0.27509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0098
6.8830 3.2122 2.5359 1.9860 1.1545 1.1545 1.1738 0.9576 0.9576 1.0466
1.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -3042.38009741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78086857
PAW double counting = 5873.48477616 -5812.02169289
entropy T*S EENTRO = 0.01410116
eigenvalues EBANDS = -566.42319006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35076940 eV
energy without entropy = -91.36487056 energy(sigma->0) = -91.35546979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2812115E-03 (-0.5458973E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0590543 magnetization
Broyden mixing:
rms(total) = 0.12318E-02 rms(broyden)= 0.12315E-02
rms(prec ) = 0.16169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9834
7.0877 3.3636 2.5572 2.1352 1.4933 1.1431 1.1431 1.1320 1.1320 0.9397
0.9397 0.7343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -3042.41207624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78267434
PAW double counting = 5875.47906402 -5814.01680665
entropy T*S EENTRO = 0.01412348
eigenvalues EBANDS = -566.39249462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35105061 eV
energy without entropy = -91.36517409 energy(sigma->0) = -91.35575844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2356766E-03 (-0.4765622E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0589620 magnetization
Broyden mixing:
rms(total) = 0.11744E-02 rms(broyden)= 0.11739E-02
rms(prec ) = 0.14866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0067
7.2978 4.0512 2.6153 2.3888 1.8148 1.1472 1.1472 1.0635 1.0635 0.8987
0.8987 0.8500 0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -3042.37732446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78110881
PAW double counting = 5875.25359882 -5813.79120138
entropy T*S EENTRO = 0.01413089
eigenvalues EBANDS = -566.42606404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35128629 eV
energy without entropy = -91.36541717 energy(sigma->0) = -91.35599658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8331480E-04 (-0.8029828E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0588315 magnetization
Broyden mixing:
rms(total) = 0.62300E-03 rms(broyden)= 0.62292E-03
rms(prec ) = 0.80421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0142
7.5958 4.2791 2.7068 2.3625 1.9293 1.0456 1.0456 1.1505 1.1505 1.0892
1.0892 0.9424 0.9062 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -3042.37733563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78148147
PAW double counting = 5875.72269473 -5814.26051943
entropy T*S EENTRO = 0.01412549
eigenvalues EBANDS = -566.42628132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35136960 eV
energy without entropy = -91.36549510 energy(sigma->0) = -91.35607810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3990923E-04 (-0.2279972E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0587311 magnetization
Broyden mixing:
rms(total) = 0.52350E-03 rms(broyden)= 0.52255E-03
rms(prec ) = 0.68502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9941
7.7078 4.5019 2.6265 2.6265 1.6754 1.6754 0.9646 0.9646 1.1618 1.1618
1.0911 1.0911 0.9322 0.9322 0.7984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -3042.38600826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78219219
PAW double counting = 5875.98306849 -5814.52100004
entropy T*S EENTRO = 0.01411589
eigenvalues EBANDS = -566.41824285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35140951 eV
energy without entropy = -91.36552540 energy(sigma->0) = -91.35611481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1769587E-04 (-0.3567955E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0587524 magnetization
Broyden mixing:
rms(total) = 0.26577E-03 rms(broyden)= 0.26572E-03
rms(prec ) = 0.33605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9871
7.8400 4.7348 2.7477 2.5735 2.0190 1.6745 0.9821 0.9821 1.1998 1.1998
1.1078 1.1078 0.9252 0.9252 0.8870 0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -3042.37876792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78174495
PAW double counting = 5876.13993238 -5814.67783500
entropy T*S EENTRO = 0.01412186
eigenvalues EBANDS = -566.42508856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35142721 eV
energy without entropy = -91.36554907 energy(sigma->0) = -91.35613450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5852912E-05 (-0.2494809E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0587524 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.55931388
-Hartree energ DENC = -3042.38293067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78202285
PAW double counting = 5876.22730768 -5814.76526749
entropy T*S EENTRO = 0.01412271
eigenvalues EBANDS = -566.42115322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35143306 eV
energy without entropy = -91.36555577 energy(sigma->0) = -91.35614063
--------------------------------------------------------------------------------------------------------
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 -79.6833 2 -79.6953 3 -79.7474 4 -79.7309 5 -93.1508
6 -93.1266 7 -93.1879 8 -93.1323 9 -39.6937 10 -39.6668
11 -39.6820 12 -39.6325 13 -39.7331 14 -39.7208 15 -40.4047
16 -39.6737 17 -39.6408 18 -40.4140
E-fermi : -5.7233 XC(G=0): -2.5954 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3138 2.00000
2 -23.7918 2.00000
3 -23.7842 2.00000
4 -23.2411 2.00000
5 -14.2686 2.00000
6 -13.0499 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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-16.761 20.566 0.054 0.025 -0.003 -0.068 -0.032 0.004
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0.025 -0.032 -0.017 12.667 -0.088 0.023 -15.566 0.118
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total augmentation occupancy for first ion, spin component: 1
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0.147 0.137 2.263 -0.029 0.072 0.279 -0.018 0.050
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-0.004 -0.002 0.050 -0.089 0.408 0.014 -0.025 0.076
------------------------ 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 79.79762 1247.98786 -253.22828 -75.43465 -62.72197 -727.94329
Hartree 788.45356 1698.44842 555.47426 -55.99136 -41.39355 -471.19901
E(xc) -204.58999 -203.99918 -204.66256 -0.04484 -0.10117 -0.64058
Local -1448.94953 -3506.68480 -887.19340 130.64242 100.35381 1174.35003
n-local 15.26341 14.39864 14.85646 -0.07170 0.19628 0.74945
augment 7.61268 6.96535 7.87424 0.04502 0.07890 0.78981
Kinetic 751.83636 732.60918 756.09475 0.72751 3.68749 23.81095
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0428363 -2.7414707 -3.2514642 -0.1276030 0.0998135 -0.0826257
in kB -4.8751633 -4.3923222 -5.2094223 -0.2044427 0.1599190 -0.1323810
external PRESSURE = -4.8256359 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.188E+03 0.582E+02 0.367E+02 -.205E+03 -.663E+02 -.109E+01 0.172E+02 0.819E+01 -.308E-04 -.105E-03 0.684E-04
-.119E+03 -.409E+02 0.168E+03 0.121E+03 0.420E+02 -.186E+03 -.230E+01 -.110E+01 0.189E+02 0.239E-03 0.118E-03 -.495E-03
0.718E+02 0.539E+02 -.190E+03 -.671E+02 -.587E+02 0.209E+03 -.479E+01 0.484E+01 -.189E+02 -.705E-05 -.101E-03 0.479E-03
0.957E+02 -.156E+03 0.197E+02 -.109E+03 0.166E+03 -.281E+02 0.131E+02 -.105E+02 0.850E+01 -.846E-04 0.240E-03 0.611E-04
0.113E+03 0.140E+03 -.246E+02 -.116E+03 -.143E+03 0.246E+02 0.250E+01 0.228E+01 -.319E-01 0.257E-04 0.218E-03 0.250E-03
-.168E+03 0.768E+02 0.405E+02 0.171E+03 -.779E+02 -.404E+02 -.339E+01 0.110E+01 -.879E-01 -.104E-03 0.197E-03 -.107E-03
0.110E+03 -.890E+02 -.129E+03 -.112E+03 0.906E+02 0.131E+03 0.185E+01 -.159E+01 -.242E+01 0.159E-03 -.170E-03 -.866E-05
-.799E+02 -.152E+03 0.583E+02 0.818E+02 0.155E+03 -.588E+02 -.179E+01 -.296E+01 0.526E+00 -.991E-04 -.145E-03 0.139E-04
0.827E+01 0.403E+02 -.324E+02 -.818E+01 -.428E+02 0.345E+02 -.935E-01 0.248E+01 -.204E+01 -.306E-04 -.430E-04 0.356E-04
0.458E+02 0.166E+02 0.251E+02 -.482E+02 -.168E+02 -.271E+02 0.248E+01 0.153E+00 0.195E+01 -.301E-04 -.121E-05 0.200E-04
-.300E+02 0.253E+02 0.394E+02 0.312E+02 -.268E+02 -.421E+02 -.122E+01 0.145E+01 0.262E+01 0.366E-04 -.173E-04 -.774E-04
-.458E+02 0.734E+01 -.282E+02 0.479E+02 -.721E+01 0.306E+02 -.208E+01 -.123E+00 -.234E+01 0.414E-04 0.290E-04 0.453E-04
0.514E+02 -.145E+02 -.860E+01 -.545E+02 0.150E+02 0.830E+01 0.314E+01 -.487E+00 0.295E+00 -.355E-04 -.391E-05 0.559E-04
-.516E+01 -.248E+02 -.484E+02 0.634E+01 0.261E+02 0.511E+02 -.118E+01 -.129E+01 -.268E+01 0.900E-05 0.298E-04 0.537E-04
0.507E+01 -.128E+02 0.285E+02 -.391E+01 0.147E+02 -.332E+02 -.115E+01 -.186E+01 0.459E+01 0.471E-04 -.189E-06 0.271E-04
0.774E+00 -.322E+02 0.428E+02 -.144E+01 0.339E+02 -.454E+02 0.666E+00 -.173E+01 0.264E+01 0.219E-04 0.496E-04 -.502E-04
-.399E+02 -.319E+02 -.192E+02 0.421E+02 0.332E+02 0.210E+02 -.221E+01 -.136E+01 -.177E+01 -.713E-05 0.192E-04 0.136E-04
0.163E+02 -.348E+01 -.127E+02 -.176E+02 0.158E+01 0.174E+02 0.117E+01 0.190E+01 -.458E+01 0.526E-04 0.979E-05 0.187E-04
-----------------------------------------------------------------------------------------------
-.367E+01 -.849E+01 -.133E+02 0.142E-13 -.866E-14 0.146E-12 0.366E+01 0.846E+01 0.133E+02 0.203E-03 0.325E-03 0.404E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72165 2.13596 4.94854 -0.008745 0.019747 -0.000066
5.60934 4.52168 4.00810 -0.013512 -0.025714 0.038657
3.28091 3.54064 6.76216 -0.018332 0.034554 -0.007312
3.68772 5.84384 5.38783 -0.075053 -0.083095 0.117894
3.35566 2.16313 5.86232 0.018435 -0.033458 -0.025077
6.03120 2.99434 4.44952 0.004875 0.010302 -0.013452
2.96535 5.15481 6.70027 0.074138 0.038102 -0.108443
5.06889 5.99197 4.50889 0.072376 0.004012 -0.039000
3.39604 1.01786 6.80579 -0.002922 -0.005166 0.000640
2.18204 2.09670 4.94605 0.005378 -0.002772 0.018429
6.59129 2.32501 3.25053 -0.008443 -0.027928 -0.003707
7.01949 3.05794 5.56502 -0.001255 0.015247 -0.008275
1.50214 5.38042 6.56436 0.000269 0.001537 -0.004007
3.51350 5.75525 7.94454 -0.002751 0.003316 0.013887
3.23242 8.79737 4.14277 0.009236 0.086374 -0.078765
4.76360 6.78964 3.29550 -0.001260 -0.029434 0.018199
6.11786 6.63675 5.35111 -0.010753 -0.004225 0.001317
3.06177 8.52186 4.81727 -0.041681 -0.001399 0.079083
-----------------------------------------------------------------------------------
total drift: -0.018910 -0.029840 -0.007483
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3514330622 eV
energy without entropy= -91.3655557747 energy(sigma->0) = -91.35614063
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.215
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.236 2.972 0.005 4.213
5 0.673 0.955 0.304 1.932
6 0.672 0.956 0.306 1.933
7 0.673 0.954 0.303 1.930
8 0.672 0.956 0.305 1.933
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
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): 159.191
User time (sec): 158.403
System time (sec): 0.788
Elapsed time (sec): 159.382
Maximum memory used (kb): 894216.
Average memory used (kb): N/A
Minor page faults: 168297
Major page faults: 0
Voluntary context switches: 2537