iterations/neb0_image07_iter170_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 04:25:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.241 0.493- 6 1.63 5 1.64
2 0.599 0.465 0.418- 6 1.65 8 1.65
3 0.305 0.348 0.683- 7 1.65 5 1.66
4 0.354 0.544 0.508- 7 1.64 8 1.65
5 0.332 0.222 0.579- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.616 0.304 0.452- 11 1.49 12 1.50 1 1.63 2 1.65
7 0.291 0.510 0.656- 13 1.48 14 1.48 4 1.64 3 1.65
8 0.496 0.592 0.438- 16 1.49 17 1.49 2 1.65 4 1.65
9 0.344 0.100 0.662- 5 1.48
10 0.222 0.214 0.479- 5 1.49
11 0.664 0.237 0.328- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.148 0.549 0.658- 7 1.48
14 0.369 0.585 0.758- 7 1.48
15 0.348 0.898 0.494- 18 0.75
16 0.459 0.651 0.306- 8 1.49
17 0.563 0.691 0.527- 8 1.49
18 0.317 0.838 0.528- 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)
0.471119170 0.241138850 0.492949490
0.598780690 0.464861940 0.418299920
0.304505200 0.348112100 0.682864360
0.353819680 0.544128070 0.507803230
0.332389570 0.222304830 0.578825590
0.616114670 0.304298170 0.451680390
0.291013570 0.510250490 0.655831390
0.495596280 0.592307090 0.438086570
0.343815460 0.100227960 0.662223130
0.222176640 0.213826070 0.479164220
0.664392160 0.237068970 0.328235710
0.712899100 0.282235190 0.564059260
0.147737900 0.548684990 0.657559720
0.368831520 0.584617190 0.758003230
0.348055690 0.897984550 0.494264110
0.458506220 0.650552770 0.306374440
0.563386920 0.691471900 0.526636270
0.316945540 0.838446680 0.528196820
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)
0.47111917 0.24113885 0.49294949
0.59878069 0.46486194 0.41829992
0.30450520 0.34811210 0.68286436
0.35381968 0.54412807 0.50780323
0.33238957 0.22230483 0.57882559
0.61611467 0.30429817 0.45168039
0.29101357 0.51025049 0.65583139
0.49559628 0.59230709 0.43808657
0.34381546 0.10022796 0.66222313
0.22217664 0.21382607 0.47916422
0.66439216 0.23706897 0.32823571
0.71289910 0.28223519 0.56405926
0.14773790 0.54868499 0.65755972
0.36883152 0.58461719 0.75800323
0.34805569 0.89798455 0.49426411
0.45850622 0.65055277 0.30637444
0.56338692 0.69147190 0.52663627
0.31694554 0.83844668 0.52819682
position of ions in cartesian coordinates (Angst):
4.71119170 2.41138850 4.92949490
5.98780690 4.64861940 4.18299920
3.04505200 3.48112100 6.82864360
3.53819680 5.44128070 5.07803230
3.32389570 2.22304830 5.78825590
6.16114670 3.04298170 4.51680390
2.91013570 5.10250490 6.55831390
4.95596280 5.92307090 4.38086570
3.43815460 1.00227960 6.62223130
2.22176640 2.13826070 4.79164220
6.64392160 2.37068970 3.28235710
7.12899100 2.82235190 5.64059260
1.47737900 5.48684990 6.57559720
3.68831520 5.84617190 7.58003230
3.48055690 8.97984550 4.94264110
4.58506220 6.50552770 3.06374440
5.63386920 6.91471900 5.26636270
3.16945540 8.38446680 5.28196820
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4060 (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) : 0.3710305E+03 (-0.1431852E+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 = 1107.11961902
-Hartree energ DENC = -2899.16380835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14818373
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00015022
eigenvalues EBANDS = -269.79819054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.03047161 eV
energy without entropy = 371.03062184 energy(sigma->0) = 371.03052169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3678103E+03 (-0.3551518E+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 = 1107.11961902
-Hartree energ DENC = -2899.16380835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14818373
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00472583
eigenvalues EBANDS = -637.61341322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22012500 eV
energy without entropy = 3.21539916 energy(sigma->0) = 3.21854972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9953007E+02 (-0.9920813E+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 = 1107.11961902
-Hartree energ DENC = -2899.16380835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14818373
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01476579
eigenvalues EBANDS = -737.15352403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.30994586 eV
energy without entropy = -96.32471165 energy(sigma->0) = -96.31486779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4702159E+01 (-0.4690944E+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 = 1107.11961902
-Hartree energ DENC = -2899.16380835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14818373
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01745917
eigenvalues EBANDS = -741.85837649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.01210494 eV
energy without entropy = -101.02956411 energy(sigma->0) = -101.01792467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9788743E-01 (-0.9781321E-01)
number of electron 49.9999971 magnetization
augmentation part 2.6883064 magnetization
Broyden mixing:
rms(total) = 0.22572E+01 rms(broyden)= 0.22563E+01
rms(prec ) = 0.27583E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -2899.16380835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14818373
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01721519
eigenvalues EBANDS = -741.95601994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10999237 eV
energy without entropy = -101.12720757 energy(sigma->0) = -101.11573077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8563942E+01 (-0.3047683E+01)
number of electron 49.9999975 magnetization
augmentation part 2.1220621 magnetization
Broyden mixing:
rms(total) = 0.11848E+01 rms(broyden)= 0.11844E+01
rms(prec ) = 0.13165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3000.18172496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93304368
PAW double counting = 3143.25074383 -3081.61910127
entropy T*S EENTRO = 0.02167055
eigenvalues EBANDS = -637.70545218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54605015 eV
energy without entropy = -92.56772069 energy(sigma->0) = -92.55327366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8453586E+00 (-0.1724122E+00)
number of electron 49.9999976 magnetization
augmentation part 2.0360135 magnetization
Broyden mixing:
rms(total) = 0.47796E+00 rms(broyden)= 0.47790E+00
rms(prec ) = 0.58133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.1135 1.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3026.48097491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08938200
PAW double counting = 4842.62874070 -4781.11619303
entropy T*S EENTRO = 0.01960359
eigenvalues EBANDS = -612.59602015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70069159 eV
energy without entropy = -91.72029518 energy(sigma->0) = -91.70722612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3689039E+00 (-0.5228627E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0551087 magnetization
Broyden mixing:
rms(total) = 0.16414E+00 rms(broyden)= 0.16413E+00
rms(prec ) = 0.22271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4753
2.2013 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3041.91442911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36732333
PAW double counting = 5597.42911816 -5535.92532243
entropy T*S EENTRO = 0.01698345
eigenvalues EBANDS = -598.06023132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33178771 eV
energy without entropy = -91.34877116 energy(sigma->0) = -91.33744886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8113000E-01 (-0.1318712E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0577294 magnetization
Broyden mixing:
rms(total) = 0.42056E-01 rms(broyden)= 0.42034E-01
rms(prec ) = 0.84476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5657
2.4165 1.0996 1.0996 1.6470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3057.65551128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36529612
PAW double counting = 5897.78517457 -5836.33426062
entropy T*S EENTRO = 0.01647103
eigenvalues EBANDS = -583.18259774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25065771 eV
energy without entropy = -91.26712875 energy(sigma->0) = -91.25614806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) : 0.8267299E-02 (-0.4098794E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0474134 magnetization
Broyden mixing:
rms(total) = 0.29207E-01 rms(broyden)= 0.29197E-01
rms(prec ) = 0.52554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
2.4832 2.4832 0.9584 1.1700 1.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3067.09681186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73379567
PAW double counting = 5911.01416575 -5849.57763896
entropy T*S EENTRO = 0.01708008
eigenvalues EBANDS = -574.08775130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24239041 eV
energy without entropy = -91.25947049 energy(sigma->0) = -91.24808377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4090594E-02 (-0.1119131E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0538467 magnetization
Broyden mixing:
rms(total) = 0.13332E-01 rms(broyden)= 0.13325E-01
rms(prec ) = 0.29231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6256
2.7578 1.8249 1.8249 0.9715 1.1873 1.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3068.76167052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66517425
PAW double counting = 5835.62737336 -5774.14628601
entropy T*S EENTRO = 0.01727943
eigenvalues EBANDS = -572.40312173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24648101 eV
energy without entropy = -91.26376044 energy(sigma->0) = -91.25224082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2852848E-02 (-0.2591672E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0530720 magnetization
Broyden mixing:
rms(total) = 0.87998E-02 rms(broyden)= 0.87989E-02
rms(prec ) = 0.18401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7480
3.4402 2.5437 1.9597 0.9763 1.0169 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3071.66508931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76759277
PAW double counting = 5854.78459798 -5793.30401393
entropy T*S EENTRO = 0.01718687
eigenvalues EBANDS = -569.60437845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24933386 eV
energy without entropy = -91.26652073 energy(sigma->0) = -91.25506281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3772226E-02 (-0.1164278E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0530854 magnetization
Broyden mixing:
rms(total) = 0.56864E-02 rms(broyden)= 0.56852E-02
rms(prec ) = 0.10235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7418
3.7635 2.4776 2.1183 0.9299 1.1334 1.1334 1.1892 1.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3073.14625988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76442410
PAW double counting = 5843.88332755 -5782.39617379
entropy T*S EENTRO = 0.01721691
eigenvalues EBANDS = -568.13041118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25310608 eV
energy without entropy = -91.27032299 energy(sigma->0) = -91.25884505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2657419E-02 (-0.5300333E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0525489 magnetization
Broyden mixing:
rms(total) = 0.32021E-02 rms(broyden)= 0.32002E-02
rms(prec ) = 0.61570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8493
5.0423 2.5782 2.3551 0.9140 1.0631 1.2029 1.2029 1.1427 1.1427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3073.73993859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77482892
PAW double counting = 5851.40857750 -5789.92371702
entropy T*S EENTRO = 0.01742474
eigenvalues EBANDS = -567.54770925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25576350 eV
energy without entropy = -91.27318824 energy(sigma->0) = -91.26157175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1863965E-02 (-0.2726318E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0516332 magnetization
Broyden mixing:
rms(total) = 0.31961E-02 rms(broyden)= 0.31951E-02
rms(prec ) = 0.47475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8815
5.7530 2.7048 2.2919 1.8226 0.9309 0.9309 1.1072 1.1072 1.0830 1.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3074.15216370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78521442
PAW double counting = 5856.79786955 -5795.31593322
entropy T*S EENTRO = 0.01741578
eigenvalues EBANDS = -567.14480052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25762747 eV
energy without entropy = -91.27504325 energy(sigma->0) = -91.26343273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1324555E-02 (-0.1551020E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0519735 magnetization
Broyden mixing:
rms(total) = 0.13416E-02 rms(broyden)= 0.13410E-02
rms(prec ) = 0.22977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9933
6.7721 3.1236 2.4676 2.1091 1.0740 1.0740 1.1626 1.1626 0.9388 0.9388
1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3074.11307527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77563162
PAW double counting = 5852.90508535 -5791.42241485
entropy T*S EENTRO = 0.01737853
eigenvalues EBANDS = -567.17632761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25895202 eV
energy without entropy = -91.27633055 energy(sigma->0) = -91.26474486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.6683721E-03 (-0.8540592E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0525867 magnetization
Broyden mixing:
rms(total) = 0.11563E-02 rms(broyden)= 0.11555E-02
rms(prec ) = 0.16036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0897
7.2757 3.7548 2.6177 2.2392 1.7957 1.1063 1.1063 1.1385 1.1385 0.9898
0.9898 0.9241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3074.03226434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76934206
PAW double counting = 5850.86181724 -5789.37787362
entropy T*S EENTRO = 0.01737001
eigenvalues EBANDS = -567.25278195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25962039 eV
energy without entropy = -91.27699041 energy(sigma->0) = -91.26541040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3125475E-03 (-0.4310701E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0522842 magnetization
Broyden mixing:
rms(total) = 0.44684E-03 rms(broyden)= 0.44628E-03
rms(prec ) = 0.60657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0822
7.4485 4.2537 2.6708 2.4759 1.8261 1.0732 1.0732 1.1497 1.1497 1.0538
1.0538 0.9352 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3074.04313124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77091097
PAW double counting = 5851.83096008 -5790.34748016
entropy T*S EENTRO = 0.01739502
eigenvalues EBANDS = -567.24335783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25993294 eV
energy without entropy = -91.27732796 energy(sigma->0) = -91.26573128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6194007E-04 (-0.5205404E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0522815 magnetization
Broyden mixing:
rms(total) = 0.29339E-03 rms(broyden)= 0.29335E-03
rms(prec ) = 0.39428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0616
7.7345 4.3993 2.6424 2.4360 1.9332 1.1159 1.1159 1.1535 1.1535 1.2713
1.0657 1.0657 0.9204 0.8556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3074.02673837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76998920
PAW double counting = 5851.70206378 -5790.21836754
entropy T*S EENTRO = 0.01738141
eigenvalues EBANDS = -567.25909357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25999488 eV
energy without entropy = -91.27737629 energy(sigma->0) = -91.26578868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2483958E-04 (-0.4823908E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0522699 magnetization
Broyden mixing:
rms(total) = 0.21016E-03 rms(broyden)= 0.20988E-03
rms(prec ) = 0.28596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0057
7.7729 4.4781 2.6798 2.3210 2.0568 1.0869 1.0869 1.2796 1.2796 1.1779
1.1779 1.0322 0.9192 0.8681 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3074.03113680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77041118
PAW double counting = 5852.04126046 -5790.55763321
entropy T*S EENTRO = 0.01736825
eigenvalues EBANDS = -567.25505982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26001972 eV
energy without entropy = -91.27738797 energy(sigma->0) = -91.26580914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1230732E-04 (-0.1499835E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0522747 magnetization
Broyden mixing:
rms(total) = 0.17673E-03 rms(broyden)= 0.17669E-03
rms(prec ) = 0.22921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0542
7.9608 4.9387 2.9773 2.5941 1.9659 1.9659 1.1200 1.1200 1.2063 1.2063
1.1310 1.1310 0.9355 0.9355 0.8821 0.7972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3074.03197520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77050910
PAW double counting = 5852.06547926 -5790.58189676
entropy T*S EENTRO = 0.01737686
eigenvalues EBANDS = -567.25429551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26003203 eV
energy without entropy = -91.27740889 energy(sigma->0) = -91.26582431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5340179E-05 (-0.1390188E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0522747 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.11961902
-Hartree energ DENC = -3074.03078750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77043331
PAW double counting = 5852.07886988 -5790.59532416
entropy T*S EENTRO = 0.01738342
eigenvalues EBANDS = -567.25538253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26003737 eV
energy without entropy = -91.27742079 energy(sigma->0) = -91.26583184
--------------------------------------------------------------------------------------------------------
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 -79.7346 2 -79.7022 3 -79.6780 4 -79.7770 5 -93.1455
6 -93.1784 7 -93.1556 8 -93.1963 9 -39.6872 10 -39.6430
11 -39.6592 12 -39.6632 13 -39.7623 14 -39.7608 15 -40.5706
16 -39.7407 17 -39.6684 18 -40.5759
E-fermi : -5.7478 XC(G=0): -2.5797 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3637 2.00000
2 -23.8269 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.690 -16.775 -0.022 -0.022 -0.005 0.028 0.028 0.006
-16.775 20.584 0.028 0.028 0.006 -0.035 -0.035 -0.008
-0.022 0.028 -10.245 0.012 -0.040 12.655 -0.016 0.054
-0.022 0.028 0.012 -10.257 0.062 -0.016 12.671 -0.083
-0.005 0.006 -0.040 0.062 -10.365 0.054 -0.083 12.815
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0.028 -0.035 -0.016 12.671 -0.083 0.022 -15.573 0.112
0.006 -0.008 0.054 -0.083 12.815 -0.072 0.112 -15.766
total augmentation occupancy for first ion, spin component: 1
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0.006 0.003 0.055 -0.084 0.431 0.016 -0.024 0.083
------------------------ 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 339.11591 1109.06724 -341.06566 -57.70061 -131.69127 -713.80618
Hartree 989.30540 1593.38884 491.33501 -45.95746 -85.56959 -463.40521
E(xc) -204.38349 -203.99691 -204.76497 0.06428 -0.16341 -0.63963
Local -1903.02050 -3264.62036 -739.76629 106.16295 211.11905 1153.02918
n-local 15.21611 14.80098 15.35072 -1.14542 0.46959 0.93106
augment 7.35084 7.04753 7.84809 0.08067 0.10787 0.75197
Kinetic 745.53512 734.15639 760.54222 -1.03313 5.78128 22.91135
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3475615 -2.6232400 -2.9878260 0.4712796 0.0535086 -0.2274765
in kB -5.3633872 -4.2028956 -4.7870271 0.7550735 0.0857303 -0.3644577
external PRESSURE = -4.7844366 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
-----------------------------------------------------------------------------------------------
-.309E+02 0.173E+03 0.633E+02 0.290E+02 -.182E+03 -.723E+02 0.188E+01 0.880E+01 0.909E+01 0.205E-03 -.969E-04 -.376E-04
-.187E+03 -.696E+02 0.113E+03 0.203E+03 0.759E+02 -.124E+03 -.162E+02 -.630E+01 0.104E+02 0.287E-03 0.167E-03 -.272E-03
0.983E+02 0.643E+02 -.215E+03 -.101E+03 -.719E+02 0.239E+03 0.253E+01 0.755E+01 -.245E+02 -.290E-03 -.137E-03 0.626E-03
0.124E+03 -.119E+03 0.784E+02 -.139E+03 0.117E+03 -.940E+02 0.150E+02 0.233E+01 0.155E+02 0.134E-03 0.268E-03 -.146E-03
0.101E+03 0.151E+03 -.130E+02 -.104E+03 -.154E+03 0.128E+02 0.254E+01 0.293E+01 0.270E+00 -.404E-03 0.224E-03 0.626E-03
-.168E+03 0.921E+02 0.340E+02 0.170E+03 -.942E+02 -.344E+02 -.249E+01 0.216E+01 0.303E+00 0.384E-03 0.389E-03 -.167E-03
0.100E+03 -.111E+03 -.129E+03 -.101E+03 0.113E+03 0.131E+03 0.675E+00 -.224E+01 -.158E+01 -.232E-04 -.485E-03 0.376E-03
-.510E+02 -.162E+03 0.725E+02 0.515E+02 0.165E+03 -.728E+02 -.368E+00 -.368E+01 0.319E+00 0.341E-03 -.545E-04 -.154E-03
0.551E+01 0.426E+02 -.290E+02 -.527E+01 -.452E+02 0.308E+02 -.251E+00 0.265E+01 -.182E+01 -.275E-04 -.584E-04 0.551E-04
0.437E+02 0.193E+02 0.292E+02 -.461E+02 -.196E+02 -.313E+02 0.234E+01 0.180E+00 0.214E+01 -.580E-04 -.131E-04 0.819E-05
-.277E+02 0.269E+02 0.402E+02 0.287E+02 -.283E+02 -.428E+02 -.104E+01 0.144E+01 0.266E+01 0.414E-04 -.480E-05 -.429E-04
-.424E+02 0.148E+02 -.288E+02 0.443E+02 -.151E+02 0.310E+02 -.201E+01 0.489E+00 -.232E+01 0.514E-04 0.166E-04 0.145E-04
0.491E+02 -.201E+02 -.124E+02 -.523E+02 0.209E+02 0.124E+02 0.311E+01 -.828E+00 -.446E-01 -.357E-04 -.328E-05 0.549E-04
-.117E+02 -.301E+02 -.454E+02 0.134E+02 0.317E+02 0.478E+02 -.167E+01 -.161E+01 -.219E+01 0.918E-05 0.326E-04 0.725E-04
-.183E+01 -.169E+02 0.129E+02 0.388E+01 0.209E+02 -.151E+02 -.207E+01 -.398E+01 0.226E+01 0.183E-04 -.150E-04 0.325E-04
0.537E+01 -.288E+02 0.467E+02 -.609E+01 0.300E+02 -.495E+02 0.829E+00 -.127E+01 0.283E+01 0.371E-04 0.328E-04 -.402E-04
-.287E+02 -.405E+02 -.187E+02 0.301E+02 0.425E+02 0.206E+02 -.144E+01 -.209E+01 -.186E+01 -.520E-05 0.327E-04 -.105E-04
0.179E+02 0.303E+01 -.890E+01 -.200E+02 -.692E+01 0.111E+02 0.209E+01 0.395E+01 -.227E+01 0.389E-04 0.358E-04 0.206E-04
-----------------------------------------------------------------------------------------------
-.341E+01 -.105E+02 -.914E+01 -.142E-13 0.231E-13 -.586E-13 0.340E+01 0.105E+02 0.912E+01 0.702E-03 0.329E-03 0.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71119 2.41139 4.92949 -0.101633 -0.169116 0.126872
5.98781 4.64862 4.18300 -0.112237 0.069835 0.090616
3.04505 3.48112 6.82864 0.095239 -0.049156 -0.152116
3.53820 5.44128 5.07803 0.086657 0.158988 -0.153904
3.32390 2.22305 5.78826 0.041579 -0.001249 0.031021
6.16115 3.04298 4.51680 0.067420 0.049064 -0.067384
2.91014 5.10250 6.55831 -0.039241 -0.017344 0.104532
4.95596 5.92307 4.38087 0.089583 -0.046335 0.028077
3.43815 1.00228 6.62223 -0.013729 -0.007072 0.020908
2.22177 2.13826 4.79164 -0.035950 -0.027993 0.033357
6.64392 2.37069 3.28236 -0.028579 0.001400 -0.002407
7.12899 2.82235 5.64059 -0.105426 0.160656 -0.092125
1.47738 5.48685 6.57560 -0.042648 0.010068 -0.039444
3.68832 5.84617 7.58003 0.026820 -0.023849 0.144349
3.48056 8.97985 4.94264 -0.025818 -0.059888 0.019058
4.58506 6.50553 3.06374 0.116344 -0.076702 -0.004270
5.63387 6.91472 5.26636 -0.019071 -0.033994 -0.042579
3.16946 8.38447 5.28197 0.000690 0.062689 -0.044561
-----------------------------------------------------------------------------------
total drift: -0.003951 0.017238 -0.014869
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2600373676 eV
energy without entropy= -91.2774207858 energy(sigma->0) = -91.26583184
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.236 2.967 0.005 4.208
3 1.242 2.957 0.006 4.205
4 1.239 2.968 0.005 4.212
5 0.673 0.953 0.302 1.927
6 0.670 0.952 0.307 1.930
7 0.676 0.964 0.304 1.945
8 0.673 0.949 0.298 1.921
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 0.153
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.70 1.23 26.11
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 157.720
User time (sec): 156.888
System time (sec): 0.832
Elapsed time (sec): 157.944
Maximum memory used (kb): 884984.
Average memory used (kb): N/A
Minor page faults: 154817
Major page faults: 0
Voluntary context switches: 2999