./iterations/neb0_image03_iter141_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 03:03:39
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 0.463 0.250 0.490- 5 1.64 6 1.64
2 0.525 0.489 0.381- 6 1.64 8 1.65
3 0.315 0.353 0.693- 7 1.64 5 1.65
4 0.326 0.605 0.599- 18 0.97 7 1.67
5 0.327 0.235 0.580- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.584 0.345 0.432- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.267 0.508 0.721- 14 1.48 13 1.49 3 1.64 4 1.67
8 0.548 0.652 0.373- 15 1.47 17 1.48 16 1.49 2 1.65
9 0.334 0.104 0.652- 5 1.49
10 0.208 0.240 0.489- 5 1.50
11 0.645 0.272 0.318- 6 1.49
12 0.682 0.371 0.541- 6 1.49
13 0.118 0.517 0.724- 7 1.49
14 0.326 0.547 0.852- 7 1.48
15 0.419 0.714 0.340- 8 1.47
16 0.647 0.678 0.265- 8 1.49
17 0.602 0.708 0.499- 8 1.48
18 0.274 0.685 0.582- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463277100 0.249502570 0.490021080
0.524977890 0.489187920 0.381033520
0.314593440 0.353187000 0.693324560
0.325882090 0.605007660 0.598861530
0.326865620 0.234514690 0.579968900
0.583795040 0.345222960 0.431964570
0.266542310 0.507586590 0.721405370
0.548370270 0.651981160 0.373274600
0.334005180 0.104019990 0.651712020
0.208081010 0.239694310 0.489279550
0.645094480 0.271824530 0.317647450
0.682275950 0.370604430 0.541057460
0.117621910 0.517490660 0.724343340
0.325887930 0.546847100 0.851501390
0.419120370 0.714407570 0.339525920
0.647146550 0.678437880 0.265174000
0.602496210 0.707569690 0.499355390
0.274052820 0.685431330 0.581607200
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)
0.46327710 0.24950257 0.49002108
0.52497789 0.48918792 0.38103352
0.31459344 0.35318700 0.69332456
0.32588209 0.60500766 0.59886153
0.32686562 0.23451469 0.57996890
0.58379504 0.34522296 0.43196457
0.26654231 0.50758659 0.72140537
0.54837027 0.65198116 0.37327460
0.33400518 0.10401999 0.65171202
0.20808101 0.23969431 0.48927955
0.64509448 0.27182453 0.31764745
0.68227595 0.37060443 0.54105746
0.11762191 0.51749066 0.72434334
0.32588793 0.54684710 0.85150139
0.41912037 0.71440757 0.33952592
0.64714655 0.67843788 0.26517400
0.60249621 0.70756969 0.49935539
0.27405282 0.68543133 0.58160720
position of ions in cartesian coordinates (Angst):
4.63277100 2.49502570 4.90021080
5.24977890 4.89187920 3.81033520
3.14593440 3.53187000 6.93324560
3.25882090 6.05007660 5.98861530
3.26865620 2.34514690 5.79968900
5.83795040 3.45222960 4.31964570
2.66542310 5.07586590 7.21405370
5.48370270 6.51981160 3.73274600
3.34005180 1.04019990 6.51712020
2.08081010 2.39694310 4.89279550
6.45094480 2.71824530 3.17647450
6.82275950 3.70604430 5.41057460
1.17621910 5.17490660 7.24343340
3.25887930 5.46847100 8.51501390
4.19120370 7.14407570 3.39525920
6.47146550 6.78437880 2.65174000
6.02496210 7.07569690 4.99355390
2.74052820 6.85431330 5.81607200
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1340
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3653334E+03 (-0.1431757E+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 = 922.72165482
-Hartree energ DENC = -2717.68452117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85770539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00013953
eigenvalues EBANDS = -272.28641930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.33337727 eV
energy without entropy = 365.33323774 energy(sigma->0) = 365.33333076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3631694E+03 (-0.3508758E+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 = 922.72165482
-Hartree energ DENC = -2717.68452117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85770539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00302495
eigenvalues EBANDS = -635.45875403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.16392795 eV
energy without entropy = 2.16090301 energy(sigma->0) = 2.16291964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9818194E+02 (-0.9785842E+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 = 922.72165482
-Hartree energ DENC = -2717.68452117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85770539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02547012
eigenvalues EBANDS = -733.66313784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.01801068 eV
energy without entropy = -96.04348080 energy(sigma->0) = -96.02650072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4175122E+01 (-0.4165202E+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 = 922.72165482
-Hartree energ DENC = -2717.68452117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85770539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02938678
eigenvalues EBANDS = -737.84217636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19313254 eV
energy without entropy = -100.22251932 energy(sigma->0) = -100.20292814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8084019E-01 (-0.8081234E-01)
number of electron 49.9999980 magnetization
augmentation part 2.6659998 magnetization
Broyden mixing:
rms(total) = 0.22172E+01 rms(broyden)= 0.22162E+01
rms(prec ) = 0.27293E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2717.68452117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85770539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02903008
eigenvalues EBANDS = -737.92265984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27397273 eV
energy without entropy = -100.30300281 energy(sigma->0) = -100.28364942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8578405E+01 (-0.3067726E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1027250 magnetization
Broyden mixing:
rms(total) = 0.11628E+01 rms(broyden)= 0.11624E+01
rms(prec ) = 0.13000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
1.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2820.78216127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57524732
PAW double counting = 3097.32287293 -3035.72663487
entropy T*S EENTRO = 0.02593371
eigenvalues EBANDS = -631.46763118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69556733 eV
energy without entropy = -91.72150104 energy(sigma->0) = -91.70421190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8435784E+00 (-0.1822203E+00)
number of electron 49.9999983 magnetization
augmentation part 2.0179267 magnetization
Broyden mixing:
rms(total) = 0.48361E+00 rms(broyden)= 0.48354E+00
rms(prec ) = 0.59408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
1.1369 1.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2847.32814936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66606549
PAW double counting = 4702.62666323 -4641.13577023
entropy T*S EENTRO = 0.02581276
eigenvalues EBANDS = -606.06341688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85198897 eV
energy without entropy = -90.87780173 energy(sigma->0) = -90.86059322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4046955E+00 (-0.5809570E-01)
number of electron 49.9999984 magnetization
augmentation part 2.0424406 magnetization
Broyden mixing:
rms(total) = 0.16931E+00 rms(broyden)= 0.16929E+00
rms(prec ) = 0.23610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
2.1664 1.0879 1.0879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2862.92730948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92450156
PAW double counting = 5415.73863598 -5354.25204364
entropy T*S EENTRO = 0.02650220
eigenvalues EBANDS = -591.31438608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44729344 eV
energy without entropy = -90.47379563 energy(sigma->0) = -90.45612750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9490536E-01 (-0.1316271E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0460974 magnetization
Broyden mixing:
rms(total) = 0.48028E-01 rms(broyden)= 0.48003E-01
rms(prec ) = 0.96944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3881
2.2832 1.1467 1.1467 0.9756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2878.59170581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91038681
PAW double counting = 5718.75708887 -5657.32828707
entropy T*S EENTRO = 0.02545865
eigenvalues EBANDS = -576.48213555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35238808 eV
energy without entropy = -90.37784673 energy(sigma->0) = -90.36087430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9613398E-02 (-0.4097261E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0372559 magnetization
Broyden mixing:
rms(total) = 0.34898E-01 rms(broyden)= 0.34882E-01
rms(prec ) = 0.67732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
2.1904 1.7016 0.8779 1.0572 1.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2885.32220769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20875469
PAW double counting = 5754.20581971 -5692.79130177
entropy T*S EENTRO = 0.02570593
eigenvalues EBANDS = -570.02635157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34277468 eV
energy without entropy = -90.36848061 energy(sigma->0) = -90.35134333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1830269E-02 (-0.5856097E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0377522 magnetization
Broyden mixing:
rms(total) = 0.15150E-01 rms(broyden)= 0.15136E-01
rms(prec ) = 0.42858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
2.4650 2.4650 0.9026 0.9026 1.0762 1.0762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2888.29278083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25402238
PAW double counting = 5718.89210455 -5657.45019564
entropy T*S EENTRO = 0.02649135
eigenvalues EBANDS = -567.13105278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34460495 eV
energy without entropy = -90.37109631 energy(sigma->0) = -90.35343540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2427928E-02 (-0.4540504E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0386392 magnetization
Broyden mixing:
rms(total) = 0.11616E-01 rms(broyden)= 0.11615E-01
rms(prec ) = 0.25979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
2.9329 2.6043 1.2380 1.0579 1.0579 0.9905 0.9905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2892.13262143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35641335
PAW double counting = 5704.77935889 -5643.31975901
entropy T*S EENTRO = 0.02637143
eigenvalues EBANDS = -563.41360214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34703288 eV
energy without entropy = -90.37340431 energy(sigma->0) = -90.35582336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4844093E-02 (-0.2801222E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0386036 magnetization
Broyden mixing:
rms(total) = 0.82253E-02 rms(broyden)= 0.82197E-02
rms(prec ) = 0.14999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6941
3.5401 2.4997 2.4997 1.0998 1.0998 0.9320 0.9406 0.9406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2894.20343753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37547752
PAW double counting = 5688.79190837 -5627.32294847
entropy T*S EENTRO = 0.02621007
eigenvalues EBANDS = -561.37589295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35187697 eV
energy without entropy = -90.37808704 energy(sigma->0) = -90.36061366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4919218E-02 (-0.1119188E-03)
number of electron 49.9999984 magnetization
augmentation part 2.0369737 magnetization
Broyden mixing:
rms(total) = 0.54075E-02 rms(broyden)= 0.54062E-02
rms(prec ) = 0.81956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7572
4.6279 2.6092 2.2635 1.2891 0.9375 1.0725 1.0725 0.9714 0.9714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2895.52262276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40828945
PAW double counting = 5700.56291632 -5639.09632912
entropy T*S EENTRO = 0.02628178
eigenvalues EBANDS = -560.09213787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35679619 eV
energy without entropy = -90.38307797 energy(sigma->0) = -90.36555678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1423412E-02 (-0.2789690E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0376931 magnetization
Broyden mixing:
rms(total) = 0.21575E-02 rms(broyden)= 0.21558E-02
rms(prec ) = 0.45966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
5.4671 2.6093 2.3706 1.3177 1.3177 0.9444 1.0973 1.0973 0.9750 0.9750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2895.57488367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39478356
PAW double counting = 5691.34300987 -5629.87371761
entropy T*S EENTRO = 0.02629698
eigenvalues EBANDS = -560.03051476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35821960 eV
energy without entropy = -90.38451659 energy(sigma->0) = -90.36698526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1762935E-02 (-0.1668975E-04)
number of electron 49.9999984 magnetization
augmentation part 2.0379678 magnetization
Broyden mixing:
rms(total) = 0.11929E-02 rms(broyden)= 0.11924E-02
rms(prec ) = 0.25364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8981
6.0606 2.9882 2.4833 1.8616 0.9818 0.9818 1.2451 1.2451 0.9190 1.0561
1.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2895.58799567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38730468
PAW double counting = 5691.75315763 -5630.28396554
entropy T*S EENTRO = 0.02629303
eigenvalues EBANDS = -560.01158269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35998254 eV
energy without entropy = -90.38627557 energy(sigma->0) = -90.36874688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.8590599E-03 (-0.7137628E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0378863 magnetization
Broyden mixing:
rms(total) = 0.76933E-03 rms(broyden)= 0.76927E-03
rms(prec ) = 0.13088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0222
7.0294 3.4363 2.4667 2.4667 0.9766 0.9766 1.3257 1.3257 1.1234 1.1234
0.9339 1.0820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2895.63077041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38587750
PAW double counting = 5693.01818350 -5631.54940789
entropy T*S EENTRO = 0.02630347
eigenvalues EBANDS = -559.96783380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36084160 eV
energy without entropy = -90.38714507 energy(sigma->0) = -90.36960942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3508134E-03 (-0.5233540E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0378059 magnetization
Broyden mixing:
rms(total) = 0.65317E-03 rms(broyden)= 0.65268E-03
rms(prec ) = 0.90884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9486
7.1639 3.6713 2.4301 2.4301 1.4658 1.1869 1.1869 0.9797 0.9797 1.0627
1.0627 0.9150 0.7966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2895.60139816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38378006
PAW double counting = 5692.94974450 -5631.48073529
entropy T*S EENTRO = 0.02629438
eigenvalues EBANDS = -559.99568392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36119241 eV
energy without entropy = -90.38748679 energy(sigma->0) = -90.36995721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3839063E-04 (-0.3912641E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0378417 magnetization
Broyden mixing:
rms(total) = 0.38808E-03 rms(broyden)= 0.38799E-03
rms(prec ) = 0.58030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0110
7.4378 4.0943 2.4867 2.4867 1.6378 1.6378 0.9745 0.9745 1.1147 1.1147
1.2023 0.9114 1.0401 1.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2895.59116656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38344605
PAW double counting = 5693.01544827 -5631.54643317
entropy T*S EENTRO = 0.02629074
eigenvalues EBANDS = -560.00562215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36123080 eV
energy without entropy = -90.38752154 energy(sigma->0) = -90.36999438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.7454197E-04 (-0.1855948E-05)
number of electron 49.9999984 magnetization
augmentation part 2.0378690 magnetization
Broyden mixing:
rms(total) = 0.58863E-03 rms(broyden)= 0.58824E-03
rms(prec ) = 0.76951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0084
7.6449 4.6243 2.6082 2.6082 1.9090 1.5317 0.9751 0.9751 1.1216 1.1216
1.0052 1.0052 0.9367 1.0297 1.0297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2895.58995932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38359866
PAW double counting = 5692.73506567 -5631.26594005
entropy T*S EENTRO = 0.02629359
eigenvalues EBANDS = -560.00716992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36130534 eV
energy without entropy = -90.38759894 energy(sigma->0) = -90.37006988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2256123E-04 (-0.3876816E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0378556 magnetization
Broyden mixing:
rms(total) = 0.25405E-03 rms(broyden)= 0.25397E-03
rms(prec ) = 0.33671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9871
7.7571 4.7117 2.7468 2.3952 2.3264 1.1388 1.1388 0.9775 0.9775 1.2468
1.1640 1.1640 1.1096 1.1096 0.9150 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2895.58997583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38391438
PAW double counting = 5692.80952381 -5631.34040642
entropy T*S EENTRO = 0.02629631
eigenvalues EBANDS = -560.00748618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36132791 eV
energy without entropy = -90.38762421 energy(sigma->0) = -90.37009334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9976468E-05 (-0.6068181E-06)
number of electron 49.9999984 magnetization
augmentation part 2.0378556 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 922.72165482
-Hartree energ DENC = -2895.59455217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38430425
PAW double counting = 5692.97110786 -5631.50207797
entropy T*S EENTRO = 0.02629595
eigenvalues EBANDS = -560.00322183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36133788 eV
energy without entropy = -90.38763383 energy(sigma->0) = -90.37010320
--------------------------------------------------------------------------------------------------------
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 -79.6698 2 -79.5351 3 -79.6879 4 -79.5943 5 -93.1434
6 -93.0561 7 -93.0008 8 -92.5532 9 -39.6782 10 -39.6483
11 -39.6060 12 -39.5879 13 -39.5681 14 -39.4852 15 -39.6471
16 -39.4708 17 -39.6047 18 -43.9666
E-fermi : -5.7307 XC(G=0): -2.6509 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1999 2.00000
2 -23.9258 2.00000
3 -23.6203 2.00000
4 -23.3061 2.00000
5 -14.0280 2.00000
6 -13.2805 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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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
13.678 -16.759 -0.039 -0.016 0.009 0.049 0.020 -0.011
-16.759 20.564 0.049 0.020 -0.011 -0.062 -0.025 0.014
-0.039 0.049 -10.249 0.023 -0.046 12.661 -0.031 0.061
-0.016 0.020 0.023 -10.255 0.066 -0.031 12.667 -0.088
0.009 -0.011 -0.046 0.066 -10.329 0.061 -0.088 12.767
0.049 -0.062 12.661 -0.031 0.061 -15.558 0.042 -0.082
0.020 -0.025 -0.031 12.667 -0.088 0.042 -15.567 0.118
-0.011 0.014 0.061 -0.088 12.767 -0.082 0.118 -15.701
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.133 0.055 -0.029 0.053 0.022 -0.012
0.574 0.139 0.125 0.051 -0.027 0.024 0.010 -0.005
0.133 0.125 2.280 -0.046 0.091 0.287 -0.032 0.063
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-0.012 -0.005 0.063 -0.090 0.395 0.018 -0.025 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 -91.26792 1038.55985 -24.57237 -19.03232 -132.80453 -653.77157
Hartree 681.09802 1439.74624 774.74692 -6.92985 -73.51208 -473.15843
E(xc) -204.28446 -203.37503 -204.40664 -0.08391 -0.19822 -0.38804
Local -1176.98568 -3022.36349 -1344.95890 17.23040 197.38371 1114.88815
n-local 16.21616 16.93428 16.51211 -0.54400 0.17314 0.68299
augment 7.72631 5.90179 8.02592 0.63608 0.45110 0.36990
Kinetic 756.91303 713.83341 764.27033 8.37469 8.64923 11.57781
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0514901 -3.2298976 -2.8495810 -0.3489120 0.1423443 0.2008248
in kB -4.8890283 -5.1748688 -4.5655341 -0.5590190 0.2280608 0.3217570
external PRESSURE = -4.8764771 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
-----------------------------------------------------------------------------------------------
-.458E+02 0.175E+03 0.560E+02 0.493E+02 -.191E+03 -.624E+02 -.351E+01 0.159E+02 0.644E+01 0.237E-03 -.408E-03 0.111E-03
-.220E+02 -.390E+02 0.131E+03 0.550E+01 0.357E+02 -.140E+03 0.166E+02 0.305E+01 0.858E+01 -.162E-04 0.252E-03 -.114E-03
0.453E+02 0.792E+02 -.167E+03 -.379E+02 -.866E+02 0.184E+03 -.734E+01 0.745E+01 -.170E+02 -.110E-03 -.364E-03 0.417E-03
0.115E+02 -.138E+03 0.148E+02 0.202E+02 0.123E+03 -.301E+02 -.319E+02 0.145E+02 0.156E+02 0.600E-03 0.213E-03 -.234E-03
0.103E+03 0.143E+03 0.435E+00 -.106E+03 -.146E+03 -.932E+00 0.258E+01 0.236E+01 0.482E+00 -.113E-02 0.159E-03 0.122E-02
-.161E+03 0.633E+02 0.382E+02 0.165E+03 -.634E+02 -.382E+02 -.395E+01 0.114E+00 0.191E-01 0.103E-02 0.736E-03 -.471E-03
0.987E+02 -.621E+02 -.137E+03 -.101E+03 0.640E+02 0.140E+03 0.211E+01 -.174E+01 -.281E+01 0.342E-03 -.484E-03 -.268E-03
-.508E+02 -.145E+03 0.516E+02 0.518E+02 0.148E+03 -.522E+02 -.906E+00 -.357E+01 0.501E+00 -.729E-04 0.577E-04 0.887E-04
0.663E+01 0.447E+02 -.224E+02 -.646E+01 -.474E+02 0.239E+02 -.159E+00 0.276E+01 -.153E+01 -.708E-04 -.855E-04 0.331E-04
0.447E+02 0.153E+02 0.270E+02 -.471E+02 -.151E+02 -.289E+02 0.247E+01 -.105E+00 0.190E+01 -.108E-03 -.483E-04 0.361E-04
-.306E+02 0.262E+02 0.368E+02 0.319E+02 -.277E+02 -.392E+02 -.130E+01 0.156E+01 0.243E+01 0.107E-03 -.712E-04 -.104E-04
-.455E+02 0.114E+01 -.273E+02 0.476E+02 -.650E+00 0.296E+02 -.206E+01 -.536E+00 -.230E+01 0.887E-04 -.180E-04 -.272E-04
0.494E+02 -.836E+01 -.141E+02 -.525E+02 0.853E+01 0.141E+02 0.311E+01 -.194E+00 -.747E-01 -.419E-04 -.225E-04 0.117E-04
-.715E+01 -.172E+02 -.472E+02 0.846E+01 0.180E+02 0.500E+02 -.130E+01 -.848E+00 -.281E+01 0.114E-04 0.114E-04 0.178E-04
0.251E+02 -.306E+02 0.230E+02 -.281E+02 0.321E+02 -.238E+02 0.281E+01 -.132E+01 0.739E+00 0.845E-04 0.527E-04 0.602E-04
-.292E+02 -.193E+02 0.316E+02 0.314E+02 0.199E+02 -.340E+02 -.206E+01 -.542E+00 0.226E+01 -.262E-04 0.849E-04 0.268E-04
-.262E+02 -.293E+02 -.233E+02 0.274E+02 0.306E+02 0.262E+02 -.114E+01 -.119E+01 -.270E+01 -.759E-04 0.527E-04 -.691E-04
0.555E+02 -.900E+02 0.165E+02 -.596E+02 0.968E+02 -.182E+02 0.422E+01 -.687E+01 0.165E+01 0.204E-03 -.182E-03 0.561E-04
-----------------------------------------------------------------------------------------------
0.217E+02 -.307E+02 -.113E+02 0.355E-13 -.142E-13 -.320E-13 -.217E+02 0.307E+02 0.113E+02 0.106E-02 -.627E-04 0.888E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63277 2.49503 4.90021 -0.014755 0.075219 -0.003860
5.24978 4.89188 3.81034 0.057974 -0.251306 -0.024398
3.14593 3.53187 6.93325 0.027801 -0.017016 -0.133527
3.25882 6.05008 5.98862 -0.198039 -0.135750 0.289874
3.26866 2.34515 5.79969 -0.018844 -0.011201 -0.013015
5.83795 3.45223 4.31965 -0.047376 -0.034390 0.054055
2.66542 5.07587 7.21405 0.083124 0.222465 -0.134030
5.48370 6.51981 3.73275 0.055666 -0.133831 -0.126125
3.34005 1.04020 6.51712 0.013084 0.076020 -0.024459
2.08081 2.39694 4.89280 0.070018 0.006064 0.028671
6.45094 2.71825 3.17647 -0.033101 0.050262 0.039580
6.82276 3.70604 5.41057 0.031451 -0.045710 0.012315
1.17622 5.17491 7.24343 0.005404 -0.025481 -0.011991
3.25888 5.46847 8.51501 0.012029 -0.013019 0.071300
4.19120 7.14408 3.39526 -0.197177 0.174223 -0.060639
6.47147 6.78438 2.65174 0.057427 0.083759 -0.108523
6.02496 7.07570 4.99355 0.048834 0.036498 0.206427
2.74053 6.85431 5.81607 0.046481 -0.056805 -0.061655
-----------------------------------------------------------------------------------
total drift: 0.000180 0.009135 -0.022629
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3613378823 eV
energy without entropy= -90.3876338324 energy(sigma->0) = -90.37010320
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.215
2 1.234 2.975 0.005 4.215
3 1.236 2.973 0.005 4.214
4 1.246 2.939 0.010 4.195
5 0.670 0.953 0.305 1.928
6 0.669 0.956 0.308 1.934
7 0.674 0.957 0.293 1.924
8 0.689 0.986 0.207 1.881
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.18 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.189
User time (sec): 157.285
System time (sec): 0.904
Elapsed time (sec): 158.479
Maximum memory used (kb): 893012.
Average memory used (kb): N/A
Minor page faults: 171124
Major page faults: 0
Voluntary context switches: 3719