./iterations/neb0_image03_iter76_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 00:01:22
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 0.468 0.233 0.482- 5 1.64 6 1.65
2 0.528 0.477 0.388- 6 1.63 8 1.65
3 0.327 0.369 0.669- 7 1.63 5 1.64
4 0.316 0.617 0.585- 18 0.98 7 1.64
5 0.330 0.237 0.571- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.590 0.333 0.434- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.272 0.518 0.709- 13 1.49 14 1.49 3 1.63 4 1.64
8 0.530 0.643 0.388- 15 1.49 16 1.49 17 1.49 2 1.65
9 0.328 0.118 0.659- 5 1.49
10 0.214 0.240 0.479- 5 1.49
11 0.657 0.269 0.318- 6 1.49
12 0.682 0.353 0.549- 6 1.49
13 0.124 0.514 0.721- 7 1.49
14 0.337 0.560 0.836- 7 1.49
15 0.393 0.697 0.368- 8 1.49
16 0.613 0.688 0.272- 8 1.49
17 0.594 0.693 0.513- 8 1.49
18 0.307 0.714 0.590- 4 0.98
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)
0.467889240 0.233061080 0.481672630
0.528378610 0.477489110 0.387535890
0.326686760 0.369098140 0.669097430
0.316412780 0.616573310 0.584934950
0.330253770 0.237394860 0.571360720
0.589686950 0.333218850 0.433653210
0.272143380 0.517952420 0.708898980
0.530175660 0.642517850 0.387694780
0.328024460 0.117525240 0.659267450
0.213682380 0.239641000 0.479160600
0.657494410 0.268847010 0.317696890
0.682413030 0.353037400 0.548730180
0.123783560 0.513931440 0.721352270
0.337012940 0.559927260 0.836458470
0.393113940 0.696777910 0.367915680
0.612681820 0.688485310 0.272499850
0.593657490 0.693179970 0.513020650
0.306594940 0.713859800 0.590107370
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)
0.46788924 0.23306108 0.48167263
0.52837861 0.47748911 0.38753589
0.32668676 0.36909814 0.66909743
0.31641278 0.61657331 0.58493495
0.33025377 0.23739486 0.57136072
0.58968695 0.33321885 0.43365321
0.27214338 0.51795242 0.70889898
0.53017566 0.64251785 0.38769478
0.32802446 0.11752524 0.65926745
0.21368238 0.23964100 0.47916060
0.65749441 0.26884701 0.31769689
0.68241303 0.35303740 0.54873018
0.12378356 0.51393144 0.72135227
0.33701294 0.55992726 0.83645847
0.39311394 0.69677791 0.36791568
0.61268182 0.68848531 0.27249985
0.59365749 0.69317997 0.51302065
0.30659494 0.71385980 0.59010737
position of ions in cartesian coordinates (Angst):
4.67889240 2.33061080 4.81672630
5.28378610 4.77489110 3.87535890
3.26686760 3.69098140 6.69097430
3.16412780 6.16573310 5.84934950
3.30253770 2.37394860 5.71360720
5.89686950 3.33218850 4.33653210
2.72143380 5.17952420 7.08898980
5.30175660 6.42517850 3.87694780
3.28024460 1.17525240 6.59267450
2.13682380 2.39641000 4.79160600
6.57494410 2.68847010 3.17696890
6.82413030 3.53037400 5.48730180
1.23783560 5.13931440 7.21352270
3.37012940 5.59927260 8.36458470
3.93113940 6.96777910 3.67915680
6.12681820 6.88485310 2.72499850
5.93657490 6.93179970 5.13020650
3.06594940 7.13859800 5.90107370
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3676184E+03 (-0.1432113E+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 = 978.91377300
-Hartree energ DENC = -2772.50050630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02237918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00720611
eigenvalues EBANDS = -271.53489180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.61836597 eV
energy without entropy = 367.62557207 energy(sigma->0) = 367.62076800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3646565E+03 (-0.3520629E+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 = 978.91377300
-Hartree energ DENC = -2772.50050630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02237918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144949
eigenvalues EBANDS = -636.20004457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.96186880 eV
energy without entropy = 2.96041930 energy(sigma->0) = 2.96138563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9854087E+02 (-0.9822207E+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 = 978.91377300
-Hartree energ DENC = -2772.50050630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02237918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02401846
eigenvalues EBANDS = -734.76347881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57899647 eV
energy without entropy = -95.60301493 energy(sigma->0) = -95.58700263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4539437E+01 (-0.4529918E+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 = 978.91377300
-Hartree energ DENC = -2772.50050630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02237918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03047924
eigenvalues EBANDS = -739.30937638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11843326 eV
energy without entropy = -100.14891251 energy(sigma->0) = -100.12859301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8849862E-01 (-0.8846212E-01)
number of electron 50.0000015 magnetization
augmentation part 2.6721193 magnetization
Broyden mixing:
rms(total) = 0.22258E+01 rms(broyden)= 0.22247E+01
rms(prec ) = 0.27359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2772.50050630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.02237918
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03003154
eigenvalues EBANDS = -739.39742729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20693188 eV
energy without entropy = -100.23696342 energy(sigma->0) = -100.21694239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8588032E+01 (-0.3065463E+01)
number of electron 50.0000013 magnetization
augmentation part 2.1150331 magnetization
Broyden mixing:
rms(total) = 0.11643E+01 rms(broyden)= 0.11640E+01
rms(prec ) = 0.13011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
1.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2875.63040842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.71244676
PAW double counting = 3110.94827504 -3049.36634367
entropy T*S EENTRO = 0.02656095
eigenvalues EBANDS = -632.85835503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.61890019 eV
energy without entropy = -91.64546114 energy(sigma->0) = -91.62775384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8505405E+00 (-0.1834470E+00)
number of electron 50.0000013 magnetization
augmentation part 2.0264293 magnetization
Broyden mixing:
rms(total) = 0.48264E+00 rms(broyden)= 0.48258E+00
rms(prec ) = 0.59233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
1.1430 1.4001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2902.80229362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.83174230
PAW double counting = 4747.52954176 -4686.07301321
entropy T*S EENTRO = 0.02611059
eigenvalues EBANDS = -606.82937168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76835966 eV
energy without entropy = -90.79447025 energy(sigma->0) = -90.77706319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4041621E+00 (-0.5719342E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0495085 magnetization
Broyden mixing:
rms(total) = 0.16503E+00 rms(broyden)= 0.16501E+00
rms(prec ) = 0.23081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.1953 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2918.26151349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07736173
PAW double counting = 5469.69248564 -5408.24027040
entropy T*S EENTRO = 0.02560130
eigenvalues EBANDS = -592.20678654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36419756 eV
energy without entropy = -90.38979886 energy(sigma->0) = -90.37273133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9473798E-01 (-0.1389584E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0531559 magnetization
Broyden mixing:
rms(total) = 0.43922E-01 rms(broyden)= 0.43896E-01
rms(prec ) = 0.91232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
2.3402 1.1199 1.1199 1.3464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2934.52359760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09632683
PAW double counting = 5770.55764239 -5709.15909131
entropy T*S EENTRO = 0.02507395
eigenvalues EBANDS = -576.81473805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26945958 eV
energy without entropy = -90.29453354 energy(sigma->0) = -90.27781757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7841446E-02 (-0.4603336E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0427307 magnetization
Broyden mixing:
rms(total) = 0.33306E-01 rms(broyden)= 0.33289E-01
rms(prec ) = 0.59687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
2.2291 2.2291 0.9008 1.1209 1.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2943.03673326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44698299
PAW double counting = 5802.81751740 -5741.43271509
entropy T*S EENTRO = 0.02499989
eigenvalues EBANDS = -568.63059426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26161814 eV
energy without entropy = -90.28661802 energy(sigma->0) = -90.26995143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3530861E-02 (-0.6905583E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0459725 magnetization
Broyden mixing:
rms(total) = 0.11381E-01 rms(broyden)= 0.11377E-01
rms(prec ) = 0.33473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5450
2.6834 2.2595 1.0221 1.0221 1.1414 1.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2944.92953101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42316389
PAW double counting = 5752.51903399 -5691.09887740
entropy T*S EENTRO = 0.02574267
eigenvalues EBANDS = -566.75360533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26514900 eV
energy without entropy = -90.29089166 energy(sigma->0) = -90.27372989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2543738E-02 (-0.4361958E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0475044 magnetization
Broyden mixing:
rms(total) = 0.11523E-01 rms(broyden)= 0.11520E-01
rms(prec ) = 0.23549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5837
2.8428 2.6866 0.9643 1.2041 1.2041 1.0920 1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2947.75533874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50369869
PAW double counting = 5750.98779596 -5689.55756696
entropy T*S EENTRO = 0.02564350
eigenvalues EBANDS = -564.02084938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26769273 eV
energy without entropy = -90.29333623 energy(sigma->0) = -90.27624057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4599026E-02 (-0.1918099E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0467263 magnetization
Broyden mixing:
rms(total) = 0.85202E-02 rms(broyden)= 0.85165E-02
rms(prec ) = 0.14763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6778
3.6652 2.5191 2.1458 0.9085 1.0740 1.0740 1.0179 1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2949.22782660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50190720
PAW double counting = 5735.03655478 -5673.59925949
entropy T*S EENTRO = 0.02520785
eigenvalues EBANDS = -562.55779969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27229176 eV
energy without entropy = -90.29749961 energy(sigma->0) = -90.28069438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2660774E-02 (-0.7607013E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0459641 magnetization
Broyden mixing:
rms(total) = 0.57174E-02 rms(broyden)= 0.57164E-02
rms(prec ) = 0.93146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7591
4.6066 2.5655 2.3217 1.1786 1.1786 1.0649 0.9174 0.9991 0.9991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2950.36887286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53524490
PAW double counting = 5746.23750438 -5684.80043728
entropy T*S EENTRO = 0.02529982
eigenvalues EBANDS = -561.45261570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27495253 eV
energy without entropy = -90.30025236 energy(sigma->0) = -90.28338581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2785851E-02 (-0.8128743E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0458366 magnetization
Broyden mixing:
rms(total) = 0.31640E-02 rms(broyden)= 0.31597E-02
rms(prec ) = 0.52757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8216
5.3940 2.6297 2.3058 1.5662 1.1634 1.1634 0.9454 1.0117 1.0183 1.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2950.77537778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53752421
PAW double counting = 5743.98306976 -5682.54737555
entropy T*S EENTRO = 0.02547244
eigenvalues EBANDS = -561.04997567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27773839 eV
energy without entropy = -90.30321083 energy(sigma->0) = -90.28622920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1488702E-02 (-0.2035632E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0465513 magnetization
Broyden mixing:
rms(total) = 0.17903E-02 rms(broyden)= 0.17895E-02
rms(prec ) = 0.29712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9294
6.0379 3.1986 2.5888 1.8948 1.1707 1.1707 1.1967 0.9219 1.0009 1.0214
1.0214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2950.69726666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52599960
PAW double counting = 5743.87979960 -5682.44222726
entropy T*S EENTRO = 0.02546324
eigenvalues EBANDS = -561.11991980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27922709 eV
energy without entropy = -90.30469033 energy(sigma->0) = -90.28771483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8230288E-03 (-0.1083816E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0465192 magnetization
Broyden mixing:
rms(total) = 0.10591E-02 rms(broyden)= 0.10586E-02
rms(prec ) = 0.15149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
6.4142 3.2178 2.4593 2.1377 1.0263 1.0263 1.3935 1.1619 1.1619 0.9889
0.9359 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2950.77705857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52607008
PAW double counting = 5745.59663885 -5684.16002595
entropy T*S EENTRO = 0.02546857
eigenvalues EBANDS = -561.04006729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28005012 eV
energy without entropy = -90.30551868 energy(sigma->0) = -90.28853964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2435282E-03 (-0.2515338E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0463167 magnetization
Broyden mixing:
rms(total) = 0.43092E-03 rms(broyden)= 0.43047E-03
rms(prec ) = 0.75202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9983
7.2501 3.7885 2.4571 2.4571 1.0236 1.0236 1.3942 1.3942 1.1596 1.1596
0.9421 0.9644 0.9644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2950.75973772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52499145
PAW double counting = 5745.40192859 -5683.96568943
entropy T*S EENTRO = 0.02544843
eigenvalues EBANDS = -561.05615915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28029364 eV
energy without entropy = -90.30574207 energy(sigma->0) = -90.28877645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.1453306E-03 (-0.1170259E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0462903 magnetization
Broyden mixing:
rms(total) = 0.32361E-03 rms(broyden)= 0.32350E-03
rms(prec ) = 0.48131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9778
7.3560 4.0272 2.5363 2.2797 1.5904 1.5904 1.0204 1.0204 1.1555 1.1555
1.0533 0.9445 0.9800 0.9800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2950.73439414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52384905
PAW double counting = 5745.35177233 -5683.91539273
entropy T*S EENTRO = 0.02544221
eigenvalues EBANDS = -561.08063990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28043897 eV
energy without entropy = -90.30588119 energy(sigma->0) = -90.28891971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4851868E-04 (-0.5151706E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0463290 magnetization
Broyden mixing:
rms(total) = 0.13003E-03 rms(broyden)= 0.12994E-03
rms(prec ) = 0.22797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0582
7.7167 4.5497 2.7062 2.7062 2.0716 1.0228 1.0228 1.1812 1.1812 1.2920
1.2920 1.2721 0.9210 0.9690 0.9690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2950.73207462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52394097
PAW double counting = 5745.10338196 -5683.66685874
entropy T*S EENTRO = 0.02545385
eigenvalues EBANDS = -561.08325512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28048749 eV
energy without entropy = -90.30594134 energy(sigma->0) = -90.28897211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.3488030E-04 (-0.5073727E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0463277 magnetization
Broyden mixing:
rms(total) = 0.15459E-03 rms(broyden)= 0.15451E-03
rms(prec ) = 0.20588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0031
7.7894 4.6418 2.7685 2.5076 2.0707 1.3550 1.3550 1.0186 1.0186 1.3787
1.1525 1.1525 0.9886 0.9886 0.9318 0.9318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2950.73395540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52419758
PAW double counting = 5744.88450379 -5683.44803612
entropy T*S EENTRO = 0.02545867
eigenvalues EBANDS = -561.08161509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28052237 eV
energy without entropy = -90.30598105 energy(sigma->0) = -90.28900860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1553846E-05 (-0.6493988E-07)
number of electron 50.0000013 magnetization
augmentation part 2.0463277 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 978.91377300
-Hartree energ DENC = -2950.73329948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52416964
PAW double counting = 5744.98854611 -5683.55209484
entropy T*S EENTRO = 0.02545241
eigenvalues EBANDS = -561.08222197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28052393 eV
energy without entropy = -90.30597634 energy(sigma->0) = -90.28900806
--------------------------------------------------------------------------------------------------------
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 -79.6419 2 -79.5360 3 -79.6986 4 -79.7377 5 -93.1343
6 -93.0455 7 -92.9961 8 -92.5397 9 -39.7158 10 -39.6860
11 -39.6181 12 -39.5852 13 -39.4829 14 -39.5316 15 -39.4979
16 -39.3344 17 -39.5442 18 -44.0266
E-fermi : -5.6946 XC(G=0): -2.6350 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3006 2.00000
2 -23.9801 2.00000
3 -23.6169 2.00000
4 -23.2928 2.00000
5 -14.0655 2.00000
6 -13.4009 2.00000
7 -12.5488 2.00000
8 -11.4946 2.00000
9 -10.4265 2.00000
10 -10.0040 2.00000
11 -9.4217 2.00000
12 -9.2996 2.00000
13 -8.8727 2.00000
14 -8.6895 2.00000
15 -8.4032 2.00000
16 -8.1907 2.00000
17 -7.8246 2.00000
18 -7.3192 2.00000
19 -7.2127 2.00000
20 -7.0473 2.00000
21 -6.8333 2.00000
22 -6.2699 2.00037
23 -6.1857 2.00282
24 -5.9889 2.05782
25 -5.8382 1.93190
26 -0.0271 0.00000
27 0.1993 0.00000
28 0.4511 0.00000
29 0.6408 0.00000
30 0.8838 0.00000
31 1.2669 0.00000
32 1.3634 0.00000
33 1.4542 0.00000
34 1.5913 0.00000
35 1.7198 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3010 2.00000
2 -23.9806 2.00000
3 -23.6173 2.00000
4 -23.2934 2.00000
5 -14.0657 2.00000
6 -13.4012 2.00000
7 -12.5492 2.00000
8 -11.4953 2.00000
9 -10.4254 2.00000
10 -10.0049 2.00000
11 -9.4235 2.00000
12 -9.3001 2.00000
13 -8.8722 2.00000
14 -8.6893 2.00000
15 -8.4035 2.00000
16 -8.1913 2.00000
17 -7.8254 2.00000
18 -7.3200 2.00000
19 -7.2140 2.00000
20 -7.0496 2.00000
21 -6.8344 2.00000
22 -6.2702 2.00036
23 -6.1855 2.00283
24 -5.9854 2.05928
25 -5.8442 1.95088
26 0.0907 0.00000
27 0.2611 0.00000
28 0.4374 0.00000
29 0.6517 0.00000
30 0.7992 0.00000
31 0.9952 0.00000
32 1.3436 0.00000
33 1.4142 0.00000
34 1.6200 0.00000
35 1.8220 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3010 2.00000
2 -23.9805 2.00000
3 -23.6174 2.00000
4 -23.2934 2.00000
5 -14.0648 2.00000
6 -13.4011 2.00000
7 -12.5517 2.00000
8 -11.4954 2.00000
9 -10.4220 2.00000
10 -10.0043 2.00000
11 -9.4216 2.00000
12 -9.3073 2.00000
13 -8.8719 2.00000
14 -8.6903 2.00000
15 -8.4045 2.00000
16 -8.1923 2.00000
17 -7.8260 2.00000
18 -7.3177 2.00000
19 -7.2098 2.00000
20 -7.0472 2.00000
21 -6.8323 2.00000
22 -6.2689 2.00038
23 -6.1899 2.00257
24 -5.9889 2.05783
25 -5.8354 1.92247
26 -0.0329 0.00000
27 0.2376 0.00000
28 0.4282 0.00000
29 0.6221 0.00000
30 0.9843 0.00000
31 1.0397 0.00000
32 1.1810 0.00000
33 1.5599 0.00000
34 1.6275 0.00000
35 1.6832 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3012 2.00000
2 -23.9805 2.00000
3 -23.6174 2.00000
4 -23.2933 2.00000
5 -14.0657 2.00000
6 -13.4011 2.00000
7 -12.5492 2.00000
8 -11.4953 2.00000
9 -10.4262 2.00000
10 -10.0047 2.00000
11 -9.4227 2.00000
12 -9.2995 2.00000
13 -8.8730 2.00000
14 -8.6900 2.00000
15 -8.4031 2.00000
16 -8.1910 2.00000
17 -7.8267 2.00000
18 -7.3200 2.00000
19 -7.2135 2.00000
20 -7.0484 2.00000
21 -6.8329 2.00000
22 -6.2709 2.00036
23 -6.1862 2.00279
24 -5.9892 2.05767
25 -5.8401 1.93815
26 0.0614 0.00000
27 0.2341 0.00000
28 0.4756 0.00000
29 0.6232 0.00000
30 0.7531 0.00000
31 1.1763 0.00000
32 1.3313 0.00000
33 1.4892 0.00000
34 1.5974 0.00000
35 1.6618 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3011 2.00000
2 -23.9806 2.00000
3 -23.6173 2.00000
4 -23.2933 2.00000
5 -14.0648 2.00000
6 -13.4011 2.00000
7 -12.5516 2.00000
8 -11.4954 2.00000
9 -10.4206 2.00000
10 -10.0046 2.00000
11 -9.4230 2.00000
12 -9.3073 2.00000
13 -8.8709 2.00000
14 -8.6897 2.00000
15 -8.4043 2.00000
16 -8.1926 2.00000
17 -7.8261 2.00000
18 -7.3174 2.00000
19 -7.2101 2.00000
20 -7.0486 2.00000
21 -6.8328 2.00000
22 -6.2687 2.00038
23 -6.1893 2.00261
24 -5.9848 2.05954
25 -5.8407 1.94014
26 0.0340 0.00000
27 0.3236 0.00000
28 0.4999 0.00000
29 0.5621 0.00000
30 0.8305 0.00000
31 1.1320 0.00000
32 1.2013 0.00000
33 1.3652 0.00000
34 1.4782 0.00000
35 1.6317 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3010 2.00000
2 -23.9805 2.00000
3 -23.6175 2.00000
4 -23.2934 2.00000
5 -14.0648 2.00000
6 -13.4010 2.00000
7 -12.5518 2.00000
8 -11.4954 2.00000
9 -10.4214 2.00000
10 -10.0046 2.00000
11 -9.4221 2.00000
12 -9.3069 2.00000
13 -8.8716 2.00000
14 -8.6905 2.00000
15 -8.4038 2.00000
16 -8.1922 2.00000
17 -7.8271 2.00000
18 -7.3177 2.00000
19 -7.2096 2.00000
20 -7.0475 2.00000
21 -6.8313 2.00000
22 -6.2694 2.00037
23 -6.1902 2.00256
24 -5.9885 2.05800
25 -5.8364 1.92592
26 0.0214 0.00000
27 0.2782 0.00000
28 0.4156 0.00000
29 0.6601 0.00000
30 0.8835 0.00000
31 1.0656 0.00000
32 1.2796 0.00000
33 1.4286 0.00000
34 1.5369 0.00000
35 1.6559 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3010 2.00000
2 -23.9805 2.00000
3 -23.6172 2.00000
4 -23.2934 2.00000
5 -14.0657 2.00000
6 -13.4012 2.00000
7 -12.5492 2.00000
8 -11.4954 2.00000
9 -10.4249 2.00000
10 -10.0050 2.00000
11 -9.4240 2.00000
12 -9.2997 2.00000
13 -8.8720 2.00000
14 -8.6893 2.00000
15 -8.4030 2.00000
16 -8.1913 2.00000
17 -7.8268 2.00000
18 -7.3199 2.00000
19 -7.2138 2.00000
20 -7.0497 2.00000
21 -6.8335 2.00000
22 -6.2704 2.00036
23 -6.1853 2.00285
24 -5.9849 2.05951
25 -5.8454 1.95456
26 0.1310 0.00000
27 0.2686 0.00000
28 0.5368 0.00000
29 0.6645 0.00000
30 0.8418 0.00000
31 0.9824 0.00000
32 1.2333 0.00000
33 1.3567 0.00000
34 1.5522 0.00000
35 1.7695 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3005 2.00000
2 -23.9801 2.00000
3 -23.6169 2.00000
4 -23.2930 2.00000
5 -14.0647 2.00000
6 -13.4008 2.00000
7 -12.5514 2.00000
8 -11.4949 2.00000
9 -10.4199 2.00000
10 -10.0046 2.00000
11 -9.4232 2.00000
12 -9.3067 2.00000
13 -8.8703 2.00000
14 -8.6895 2.00000
15 -8.4032 2.00000
16 -8.1922 2.00000
17 -7.8269 2.00000
18 -7.3169 2.00000
19 -7.2094 2.00000
20 -7.0481 2.00000
21 -6.8313 2.00000
22 -6.2685 2.00038
23 -6.1886 2.00264
24 -5.9839 2.05991
25 -5.8412 1.94179
26 0.0759 0.00000
27 0.3256 0.00000
28 0.4952 0.00000
29 0.5830 0.00000
30 0.9334 0.00000
31 1.1518 0.00000
32 1.2268 0.00000
33 1.3727 0.00000
34 1.4344 0.00000
35 1.7189 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.671 -16.750 -0.048 -0.020 0.008 0.061 0.025 -0.011
-16.750 20.552 0.061 0.026 -0.011 -0.078 -0.032 0.013
-0.048 0.061 -10.247 0.015 -0.039 12.658 -0.019 0.052
-0.020 0.026 0.015 -10.246 0.062 -0.019 12.656 -0.083
0.008 -0.011 -0.039 0.062 -10.327 0.052 -0.083 12.765
0.061 -0.078 12.658 -0.019 0.052 -15.554 0.026 -0.069
0.025 -0.032 -0.019 12.656 -0.083 0.026 -15.552 0.112
-0.011 0.013 0.052 -0.083 12.765 -0.069 0.112 -15.698
total augmentation occupancy for first ion, spin component: 1
3.003 0.568 0.169 0.070 -0.029 0.068 0.028 -0.012
0.568 0.140 0.157 0.066 -0.027 0.031 0.013 -0.005
0.169 0.157 2.279 -0.030 0.077 0.289 -0.020 0.053
0.070 0.066 -0.030 2.287 -0.121 -0.020 0.289 -0.086
-0.029 -0.027 0.077 -0.121 2.436 0.053 -0.086 0.398
0.068 0.031 0.289 -0.020 0.053 0.041 -0.006 0.015
0.028 0.013 -0.020 0.289 -0.086 -0.006 0.042 -0.024
-0.012 -0.005 0.053 -0.086 0.398 0.015 -0.024 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -83.09133 1173.95819 -111.95519 -61.56552 -71.95767 -657.71465
Hartree 708.42930 1536.76292 705.54490 -44.02804 -47.41923 -471.12027
E(xc) -204.53788 -203.32769 -204.52894 -0.03408 -0.04505 -0.42090
Local -1220.14932 -3245.30608 -1190.06805 102.20329 118.58457 1115.32926
n-local 16.56982 16.25742 16.31461 -0.34093 -0.27690 0.25152
augment 8.16914 5.51839 8.18090 0.21839 0.03490 0.52105
Kinetic 764.36113 705.46901 766.81569 3.85345 0.53995 12.42401
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7160851 -3.1347898 -2.1630320 0.3065603 -0.5394239 -0.7299798
in kB -4.3516500 -5.0224892 -3.4655608 0.4911640 -0.8642528 -1.1695570
external PRESSURE = -4.2799000 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
-----------------------------------------------------------------------------------------------
-.440E+02 0.195E+03 0.617E+02 0.475E+02 -.215E+03 -.700E+02 -.341E+01 0.198E+02 0.829E+01 0.456E-03 -.772E-03 -.224E-03
-.434E+02 -.401E+02 0.136E+03 0.308E+02 0.367E+02 -.145E+03 0.126E+02 0.345E+01 0.930E+01 0.433E-03 0.108E-03 0.486E-04
0.378E+02 0.658E+02 -.156E+03 -.275E+02 -.698E+02 0.168E+03 -.102E+02 0.394E+01 -.115E+02 0.777E-04 -.225E-03 -.170E-05
0.559E+02 -.135E+03 0.299E+02 -.437E+02 0.115E+03 -.567E+02 -.122E+02 0.205E+02 0.267E+02 0.349E-03 0.306E-03 -.323E-03
0.112E+03 0.141E+03 -.963E+01 -.115E+03 -.143E+03 0.934E+01 0.273E+01 0.224E+01 0.340E+00 -.163E-04 -.289E-03 0.426E-04
-.169E+03 0.626E+02 0.363E+02 0.172E+03 -.628E+02 -.360E+02 -.359E+01 0.216E+00 -.266E+00 0.504E-03 -.449E-03 -.261E-04
0.986E+02 -.561E+02 -.152E+03 -.101E+03 0.579E+02 0.155E+03 0.185E+01 -.188E+01 -.205E+01 0.101E-03 0.200E-03 -.243E-03
-.445E+02 -.146E+03 0.538E+02 0.453E+02 0.150E+03 -.547E+02 -.803E+00 -.415E+01 0.821E+00 0.110E-03 0.527E-03 0.164E-05
0.981E+01 0.424E+02 -.278E+02 -.982E+01 -.450E+02 0.297E+02 0.451E-01 0.254E+01 -.190E+01 -.749E-06 -.101E-03 -.133E-04
0.453E+02 0.157E+02 0.271E+02 -.478E+02 -.156E+02 -.291E+02 0.248E+01 -.521E-01 0.198E+01 -.610E-04 -.572E-04 -.182E-04
-.327E+02 0.237E+02 0.371E+02 0.341E+02 -.251E+02 -.395E+02 -.144E+01 0.137E+01 0.248E+01 0.686E-04 -.112E-03 -.226E-05
-.450E+02 0.252E+01 -.292E+02 0.470E+02 -.210E+01 0.316E+02 -.194E+01 -.414E+00 -.243E+01 0.751E-04 -.582E-04 -.115E-04
0.498E+02 -.499E+01 -.173E+02 -.530E+02 0.490E+01 0.176E+02 0.314E+01 0.905E-01 -.250E+00 -.864E-04 -.203E-04 0.925E-05
-.877E+01 -.171E+02 -.476E+02 0.101E+02 0.179E+02 0.503E+02 -.138E+01 -.878E+00 -.269E+01 0.401E-04 0.430E-04 0.592E-04
0.260E+02 -.303E+02 0.258E+02 -.288E+02 0.314E+02 -.263E+02 0.292E+01 -.109E+01 0.410E+00 0.587E-04 0.974E-04 0.325E-04
-.249E+02 -.233E+02 0.337E+02 0.267E+02 0.243E+02 -.361E+02 -.170E+01 -.966E+00 0.240E+01 0.270E-04 0.107E-03 -.343E-05
-.298E+02 -.289E+02 -.235E+02 0.311E+02 0.300E+02 0.261E+02 -.132E+01 -.103E+01 -.258E+01 -.212E-04 0.844E-04 -.331E-04
0.181E+02 -.103E+03 -.668E+01 -.188E+02 0.111E+03 0.692E+01 0.708E+00 -.800E+01 -.182E+00 0.799E-04 -.177E-03 -.299E-04
-----------------------------------------------------------------------------------------------
0.115E+02 -.357E+02 -.288E+02 0.000E+00 0.568E-13 -.888E-13 -.115E+02 0.357E+02 0.288E+02 0.219E-02 -.789E-03 -.736E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67889 2.33061 4.81673 0.003054 0.025103 0.018378
5.28379 4.77489 3.87536 -0.009729 0.023222 -0.064384
3.26687 3.69098 6.69097 0.080740 -0.101853 0.003748
3.16413 6.16573 5.84935 0.005172 0.633014 -0.109267
3.30254 2.37395 5.71361 0.017307 0.044420 0.047724
5.89687 3.33219 4.33653 -0.049604 0.018328 0.017840
2.72143 5.17952 7.08899 -0.156366 -0.086215 0.295562
5.30176 6.42518 3.87695 0.063071 0.008260 -0.135078
3.28024 1.17525 6.59267 0.025971 -0.052782 -0.029466
2.13682 2.39641 4.79161 -0.057703 -0.006221 -0.034623
6.57494 2.68847 3.17697 -0.044107 0.002031 0.057122
6.82413 3.53037 5.48730 0.045049 0.006280 -0.014016
1.23784 5.13931 7.21352 -0.027768 0.005283 0.048905
3.37013 5.59927 8.36458 -0.032169 -0.047752 -0.018101
3.93114 6.96778 3.67916 0.090382 0.022691 -0.084938
6.12682 6.88485 2.72500 0.121301 -0.010358 -0.071490
5.93657 6.93180 5.13021 -0.065478 0.038082 0.011831
3.06595 7.13860 5.90107 -0.009124 -0.521533 0.060253
-----------------------------------------------------------------------------------
total drift: 0.026306 -0.004644 -0.005607
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2805239276 eV
energy without entropy= -90.3059763379 energy(sigma->0) = -90.28900806
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.968 0.005 4.211
2 1.232 2.979 0.005 4.215
3 1.233 2.984 0.005 4.221
4 1.244 2.954 0.010 4.207
5 0.671 0.958 0.308 1.937
6 0.671 0.957 0.308 1.935
7 0.673 0.967 0.308 1.948
8 0.686 0.973 0.205 1.864
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 156.921
User time (sec): 156.157
System time (sec): 0.764
Elapsed time (sec): 157.067
Maximum memory used (kb): 888192.
Average memory used (kb): N/A
Minor page faults: 169186
Major page faults: 0
Voluntary context switches: 2283