./iterations/neb0_image06_iter267_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 08:57:54
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 0.246 0.491- 5 1.63 6 1.64
2 0.581 0.487 0.514- 6 1.64 8 1.65
3 0.268 0.354 0.636- 5 1.64 7 1.64
4 0.328 0.578 0.508- 7 1.65 8 1.76
5 0.326 0.219 0.562- 10 1.48 9 1.49 1 1.63 3 1.64
6 0.608 0.332 0.468- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.279 0.517 0.653- 14 1.50 13 1.51 3 1.64 4 1.65
8 0.492 0.613 0.456- 16 1.49 17 1.52 2 1.65 4 1.76
9 0.339 0.115 0.668- 5 1.49
10 0.234 0.180 0.452- 5 1.48
11 0.643 0.333 0.323- 6 1.49
12 0.717 0.279 0.554- 6 1.49
13 0.145 0.557 0.711- 7 1.51
14 0.383 0.567 0.749- 7 1.50
15 0.395 0.797 0.510-
16 0.475 0.621 0.308- 8 1.49
17 0.595 0.723 0.481- 8 1.52
18 0.331 0.755 0.486-
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)
0.471049320 0.246262170 0.491090830
0.581028850 0.487308640 0.514363790
0.268067880 0.353548720 0.636055980
0.327748370 0.577971540 0.507772870
0.326217750 0.219179500 0.561542570
0.608424600 0.332207640 0.467918060
0.278669770 0.516764770 0.653319940
0.492452490 0.613451120 0.456432100
0.339257620 0.115074520 0.667721760
0.233529940 0.179713230 0.452443740
0.643016990 0.333076080 0.323364980
0.717151340 0.278689510 0.554223170
0.144544250 0.556828170 0.711172440
0.382716460 0.566797500 0.748630180
0.394637040 0.797105520 0.510018480
0.475025580 0.620697760 0.308337970
0.595329240 0.722745610 0.480878810
0.331218530 0.755096090 0.485770620
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)
0.47104932 0.24626217 0.49109083
0.58102885 0.48730864 0.51436379
0.26806788 0.35354872 0.63605598
0.32774837 0.57797154 0.50777287
0.32621775 0.21917950 0.56154257
0.60842460 0.33220764 0.46791806
0.27866977 0.51676477 0.65331994
0.49245249 0.61345112 0.45643210
0.33925762 0.11507452 0.66772176
0.23352994 0.17971323 0.45244374
0.64301699 0.33307608 0.32336498
0.71715134 0.27868951 0.55422317
0.14454425 0.55682817 0.71117244
0.38271646 0.56679750 0.74863018
0.39463704 0.79710552 0.51001848
0.47502558 0.62069776 0.30833797
0.59532924 0.72274561 0.48087881
0.33121853 0.75509609 0.48577062
position of ions in cartesian coordinates (Angst):
4.71049320 2.46262170 4.91090830
5.81028850 4.87308640 5.14363790
2.68067880 3.53548720 6.36055980
3.27748370 5.77971540 5.07772870
3.26217750 2.19179500 5.61542570
6.08424600 3.32207640 4.67918060
2.78669770 5.16764770 6.53319940
4.92452490 6.13451120 4.56432100
3.39257620 1.15074520 6.67721760
2.33529940 1.79713230 4.52443740
6.43016990 3.33076080 3.23364980
7.17151340 2.78689510 5.54223170
1.44544250 5.56828170 7.11172440
3.82716460 5.66797500 7.48630180
3.94637040 7.97105520 5.10018480
4.75025580 6.20697760 3.08337970
5.95329240 7.22745610 4.80878810
3.31218530 7.55096090 4.85770620
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1346
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) : 0.3734923E+03 (-0.1431314E+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 = 1170.68880739
-Hartree energ DENC = -2963.99660655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52212409
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00356848
eigenvalues EBANDS = -266.45040555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.49230584 eV
energy without entropy = 373.48873736 energy(sigma->0) = 373.49111635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3673498E+03 (-0.3546367E+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 = 1170.68880739
-Hartree energ DENC = -2963.99660655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52212409
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00478965
eigenvalues EBANDS = -633.80145193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.14248064 eV
energy without entropy = 6.13769098 energy(sigma->0) = 6.14088408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1010232E+03 (-0.1006155E+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 = 1170.68880739
-Hartree energ DENC = -2963.99660655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52212409
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02399091
eigenvalues EBANDS = -734.84381402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.88068019 eV
energy without entropy = -94.90467111 energy(sigma->0) = -94.88867716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4666590E+01 (-0.4651704E+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 = 1170.68880739
-Hartree energ DENC = -2963.99660655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52212409
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03336451
eigenvalues EBANDS = -739.51977726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.54726983 eV
energy without entropy = -99.58063435 energy(sigma->0) = -99.55839134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9564691E-01 (-0.9560282E-01)
number of electron 49.9999969 magnetization
augmentation part 2.6805853 magnetization
Broyden mixing:
rms(total) = 0.22324E+01 rms(broyden)= 0.22315E+01
rms(prec ) = 0.27344E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -2963.99660655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52212409
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03313175
eigenvalues EBANDS = -739.61519139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.64291674 eV
energy without entropy = -99.67604849 energy(sigma->0) = -99.65396065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8475948E+01 (-0.3001297E+01)
number of electron 49.9999973 magnetization
augmentation part 2.1113130 magnetization
Broyden mixing:
rms(total) = 0.11669E+01 rms(broyden)= 0.11665E+01
rms(prec ) = 0.12968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
1.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3064.88171121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15760764
PAW double counting = 3109.21927970 -3047.54979395
entropy T*S EENTRO = 0.01528722
eigenvalues EBANDS = -635.45159687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16696889 eV
energy without entropy = -91.18225611 energy(sigma->0) = -91.17206463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7955202E+00 (-0.1743935E+00)
number of electron 49.9999973 magnetization
augmentation part 2.0213255 magnetization
Broyden mixing:
rms(total) = 0.47950E+00 rms(broyden)= 0.47943E+00
rms(prec ) = 0.58457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
1.1231 1.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3090.91656768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19718597
PAW double counting = 4749.59032746 -4688.02112025
entropy T*S EENTRO = 0.01417615
eigenvalues EBANDS = -610.55940898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37144874 eV
energy without entropy = -90.38562489 energy(sigma->0) = -90.37617412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3699118E+00 (-0.5431778E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0446875 magnetization
Broyden mixing:
rms(total) = 0.17046E+00 rms(broyden)= 0.17045E+00
rms(prec ) = 0.23210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
2.1832 1.1042 1.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3106.07684095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38755342
PAW double counting = 5449.64255961 -5388.05877447
entropy T*S EENTRO = 0.01324818
eigenvalues EBANDS = -596.23324126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00153690 eV
energy without entropy = -90.01478508 energy(sigma->0) = -90.00595296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9178120E-01 (-0.1307863E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0450633 magnetization
Broyden mixing:
rms(total) = 0.43303E-01 rms(broyden)= 0.43283E-01
rms(prec ) = 0.87360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
2.3738 1.0828 1.0828 1.4866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3122.73894985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40285714
PAW double counting = 5747.00418520 -5685.47347544
entropy T*S EENTRO = 0.01320385
eigenvalues EBANDS = -580.44153518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90975570 eV
energy without entropy = -89.92295955 energy(sigma->0) = -89.91415698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) : 0.9626524E-02 (-0.3504757E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0366181 magnetization
Broyden mixing:
rms(total) = 0.29152E-01 rms(broyden)= 0.29143E-01
rms(prec ) = 0.55726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6649
2.5095 2.5095 0.9772 1.1642 1.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3131.15727370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73290003
PAW double counting = 5763.25988930 -5701.73977557
entropy T*S EENTRO = 0.01329718
eigenvalues EBANDS = -572.33312500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90012918 eV
energy without entropy = -89.91342635 energy(sigma->0) = -89.90456157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4289406E-02 (-0.1364733E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0445456 magnetization
Broyden mixing:
rms(total) = 0.19793E-01 rms(broyden)= 0.19782E-01
rms(prec ) = 0.35011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
2.5873 2.2009 1.0713 1.0713 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3134.08294178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70421115
PAW double counting = 5679.50428341 -5617.93865298
entropy T*S EENTRO = 0.01328851
eigenvalues EBANDS = -569.42856547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90441858 eV
energy without entropy = -89.91770710 energy(sigma->0) = -89.90884809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.6749369E-03 (-0.3846910E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0403371 magnetization
Broyden mixing:
rms(total) = 0.10242E-01 rms(broyden)= 0.10238E-01
rms(prec ) = 0.23394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5927
2.8832 2.4955 1.3189 1.3189 0.9272 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3136.22322690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79927779
PAW double counting = 5705.76664131 -5644.21079864
entropy T*S EENTRO = 0.01333328
eigenvalues EBANDS = -567.37427894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90509352 eV
energy without entropy = -89.91842680 energy(sigma->0) = -89.90953795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.4794722E-02 (-0.3691485E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0405295 magnetization
Broyden mixing:
rms(total) = 0.92952E-02 rms(broyden)= 0.92881E-02
rms(prec ) = 0.15317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5995
3.2604 2.2486 2.2486 1.1317 1.1317 0.9461 0.9144 0.9144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3138.17130736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80875227
PAW double counting = 5695.77163788 -5634.20137811
entropy T*S EENTRO = 0.01336409
eigenvalues EBANDS = -565.45491560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90988824 eV
energy without entropy = -89.92325234 energy(sigma->0) = -89.91434294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1326303E-02 (-0.4906690E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0406371 magnetization
Broyden mixing:
rms(total) = 0.56363E-02 rms(broyden)= 0.56358E-02
rms(prec ) = 0.10046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7399
4.4658 2.6337 2.1778 0.9727 0.9727 1.1184 1.1184 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3138.90910153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82407045
PAW double counting = 5698.74214768 -5637.17282073
entropy T*S EENTRO = 0.01334205
eigenvalues EBANDS = -564.73281105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91121455 eV
energy without entropy = -89.92455659 energy(sigma->0) = -89.91566189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.3318300E-02 (-0.1192690E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0396761 magnetization
Broyden mixing:
rms(total) = 0.39841E-02 rms(broyden)= 0.39781E-02
rms(prec ) = 0.62321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8333
5.5983 2.7762 2.1991 1.6261 1.0952 1.0952 0.9361 0.9361 1.0354 1.0354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3139.60094499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82972394
PAW double counting = 5701.55343263 -5639.98679688
entropy T*S EENTRO = 0.01333014
eigenvalues EBANDS = -564.04723627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91453284 eV
energy without entropy = -89.92786298 energy(sigma->0) = -89.91897622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1832188E-02 (-0.2221982E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0397193 magnetization
Broyden mixing:
rms(total) = 0.21219E-02 rms(broyden)= 0.21215E-02
rms(prec ) = 0.33115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8771
6.2842 2.7900 2.5072 1.8426 1.0710 1.0710 1.0864 1.0864 0.9032 1.0030
1.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3139.71967422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82665881
PAW double counting = 5701.96172518 -5640.39502205
entropy T*S EENTRO = 0.01334443
eigenvalues EBANDS = -563.92735577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91636503 eV
energy without entropy = -89.92970946 energy(sigma->0) = -89.92081317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9701493E-03 (-0.2095610E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0399303 magnetization
Broyden mixing:
rms(total) = 0.16283E-02 rms(broyden)= 0.16263E-02
rms(prec ) = 0.23530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9676
7.0338 3.3294 2.5580 2.0938 1.0495 1.0495 1.3839 1.0980 1.0980 0.9388
0.9892 0.9892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3139.74074661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82476089
PAW double counting = 5702.01319992 -5640.44639342
entropy T*S EENTRO = 0.01335034
eigenvalues EBANDS = -563.90546488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91733518 eV
energy without entropy = -89.93068553 energy(sigma->0) = -89.92178530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.5024109E-03 (-0.5534325E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0401191 magnetization
Broyden mixing:
rms(total) = 0.10100E-02 rms(broyden)= 0.10097E-02
rms(prec ) = 0.13381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9832
7.3907 3.8538 2.6685 2.1302 1.6679 1.0569 1.0569 1.0925 1.0925 0.9134
0.9134 0.9728 0.9728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3139.66270063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81998541
PAW double counting = 5700.37868585 -5638.81152883
entropy T*S EENTRO = 0.01334626
eigenvalues EBANDS = -563.97958423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91783759 eV
energy without entropy = -89.93118385 energy(sigma->0) = -89.92228635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1084036E-03 (-0.1957568E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0401122 magnetization
Broyden mixing:
rms(total) = 0.48369E-03 rms(broyden)= 0.48317E-03
rms(prec ) = 0.64388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9703
7.5358 4.0182 2.6588 2.2365 1.7014 1.0713 1.0713 1.1347 1.1347 1.0942
1.0942 0.9263 0.9535 0.9535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3139.66293588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82017552
PAW double counting = 5700.65289630 -5639.08590213
entropy T*S EENTRO = 0.01334425
eigenvalues EBANDS = -563.97948264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91794600 eV
energy without entropy = -89.93129025 energy(sigma->0) = -89.92239408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.7549957E-04 (-0.1028221E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0400283 magnetization
Broyden mixing:
rms(total) = 0.15818E-03 rms(broyden)= 0.15777E-03
rms(prec ) = 0.25746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0070
7.8022 4.5246 2.7217 2.5940 1.7445 1.0662 1.0662 1.3603 1.1019 1.1019
1.1220 1.1220 0.9310 0.9310 0.9152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3139.65609286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82016379
PAW double counting = 5700.94123052 -5639.37436980
entropy T*S EENTRO = 0.01334367
eigenvalues EBANDS = -563.98625540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91802150 eV
energy without entropy = -89.93136517 energy(sigma->0) = -89.92246939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.3127832E-04 (-0.4439708E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0400046 magnetization
Broyden mixing:
rms(total) = 0.24898E-03 rms(broyden)= 0.24892E-03
rms(prec ) = 0.32017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9887
7.8770 4.6552 2.6894 2.6894 1.8134 1.6030 1.1878 1.1878 1.0970 1.0970
1.1029 1.1029 0.9499 0.9499 0.9106 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3139.64969293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81998550
PAW double counting = 5700.92467580 -5639.35775729
entropy T*S EENTRO = 0.01334364
eigenvalues EBANDS = -563.99256606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91805277 eV
energy without entropy = -89.93139641 energy(sigma->0) = -89.92250065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.8063185E-05 (-0.1219815E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0400046 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.68880739
-Hartree energ DENC = -3139.65208391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82010103
PAW double counting = 5700.88337997 -5639.31642305
entropy T*S EENTRO = 0.01334366
eigenvalues EBANDS = -563.99033711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91806084 eV
energy without entropy = -89.93140449 energy(sigma->0) = -89.92250872
--------------------------------------------------------------------------------------------------------
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 -79.7134 2 -79.6846 3 -79.6149 4 -79.5016 5 -93.0859
6 -93.1322 7 -93.1193 8 -93.4845 9 -39.5995 10 -39.6052
11 -39.7498 12 -39.7288 13 -39.6595 14 -39.5209 15 -40.6415
16 -39.6584 17 -39.6926 18 -41.0383
E-fermi : -5.6485 XC(G=0): -2.5621 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3011 2.00000
2 -23.7554 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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--------------------------------------------------------------------------------------------------------
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
13.686 -16.769 -0.027 -0.023 0.003 0.034 0.029 -0.004
-16.769 20.577 0.035 0.030 -0.004 -0.044 -0.037 0.005
-0.027 0.035 -10.252 0.012 -0.053 12.665 -0.016 0.070
-0.023 0.030 0.012 -10.241 0.049 -0.016 12.649 -0.065
0.003 -0.004 -0.053 0.049 -10.361 0.070 -0.065 12.809
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0.029 -0.037 -0.016 12.649 -0.065 0.022 -15.542 0.087
-0.004 0.005 0.070 -0.065 12.809 -0.095 0.087 -15.758
total augmentation occupancy for first ion, spin component: 1
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-0.006 -0.003 0.073 -0.064 0.433 0.021 -0.018 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 563.85777 1233.70304 -626.87416 -0.47084 -65.99881 -531.71600
Hartree 1179.01793 1684.61246 276.02680 -10.23943 -49.76216 -348.61793
E(xc) -204.02395 -203.61791 -204.88799 -0.00330 0.03620 -0.41633
Local -2314.24627 -3478.68418 -243.38549 11.47803 117.27923 866.48421
n-local 15.37846 13.56749 15.97839 1.65508 -1.17921 -0.00150
augment 7.03960 7.10708 7.87827 -0.21513 0.03263 0.44641
Kinetic 738.33472 737.60965 764.24812 -4.19205 -0.65128 14.90373
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1086865 1.8306853 -3.4830076 -1.9876498 -0.2434058 1.0826018
in kB -11.3893764 2.9330825 -5.5803959 -3.1845674 -0.3899792 1.7345201
external PRESSURE = -4.6788966 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
-----------------------------------------------------------------------------------------------
-.506E+02 0.183E+03 0.805E+02 0.519E+02 -.194E+03 -.901E+02 -.104E+01 0.109E+02 0.943E+01 0.516E-04 -.604E-03 -.268E-03
-.196E+03 -.706E+02 -.522E+02 0.209E+03 0.770E+02 0.721E+02 -.126E+02 -.647E+01 -.200E+02 0.523E-03 0.187E-03 0.496E-03
0.163E+03 0.757E+02 -.138E+03 -.177E+03 -.812E+02 0.148E+03 0.139E+02 0.554E+01 -.105E+02 -.478E-03 -.307E-03 0.667E-03
0.143E+03 -.120E+03 0.973E+02 -.157E+03 0.125E+03 -.118E+03 0.154E+02 -.493E+01 0.204E+02 0.237E-03 0.163E-03 0.413E-03
0.897E+02 0.166E+03 -.899E+01 -.914E+02 -.168E+03 0.879E+01 0.147E+01 0.258E+01 0.351E+00 0.275E-03 -.462E-04 0.192E-04
-.172E+03 0.804E+02 0.664E+02 0.174E+03 -.803E+02 -.674E+02 -.235E+01 -.174E+00 0.108E+01 -.276E-03 -.137E-03 0.913E-04
0.928E+02 -.903E+02 -.152E+03 -.915E+02 0.921E+02 0.154E+03 -.128E+01 -.196E+01 -.238E+01 -.183E-03 -.368E-03 0.812E-03
-.531E+02 -.151E+03 0.877E+02 0.593E+02 0.151E+03 -.938E+02 -.689E+01 0.221E+00 0.574E+01 0.693E-03 0.197E-03 -.129E-03
0.415E+01 0.401E+02 -.340E+02 -.387E+01 -.423E+02 0.361E+02 -.264E+00 0.217E+01 -.226E+01 0.638E-05 -.130E-03 0.732E-04
0.364E+02 0.262E+02 0.328E+02 -.385E+02 -.271E+02 -.351E+02 0.198E+01 0.834E+00 0.237E+01 -.155E-04 -.799E-04 -.639E-04
-.260E+02 0.924E+01 0.498E+02 0.267E+02 -.934E+01 -.529E+02 -.741E+00 -.434E-01 0.310E+01 0.377E-04 -.338E-04 -.123E-03
-.441E+02 0.224E+02 -.200E+02 0.464E+02 -.236E+02 0.218E+02 -.233E+01 0.113E+01 -.187E+01 0.656E-04 -.314E-04 0.642E-04
0.426E+02 -.191E+02 -.278E+02 -.449E+02 0.199E+02 0.285E+02 0.267E+01 -.738E+00 -.126E+01 -.731E-04 0.229E-04 0.148E-03
-.166E+02 -.223E+02 -.505E+02 0.187E+02 0.231E+02 0.526E+02 -.213E+01 -.108E+01 -.196E+01 0.486E-04 0.710E-04 0.165E-03
-.104E+02 -.427E+02 -.621E+01 0.129E+02 0.457E+02 0.721E+01 -.333E+01 -.253E+01 -.148E+01 0.871E-04 0.194E-03 0.325E-04
-.248E+01 -.164E+02 0.545E+02 0.204E+01 0.164E+02 -.576E+02 0.346E+00 -.206E+00 0.312E+01 0.714E-04 0.894E-04 -.165E-03
-.346E+02 -.399E+02 0.137E+01 0.359E+02 0.419E+02 -.494E+00 -.215E+01 -.203E+01 -.333E+00 -.511E-05 0.108E-03 -.308E-04
0.298E+02 -.354E+02 0.137E+02 -.327E+02 0.344E+02 -.147E+02 0.381E+01 0.230E+01 0.125E+01 0.225E-04 0.239E-03 -.740E-05
-----------------------------------------------------------------------------------------------
-.452E+01 -.554E+01 -.480E+01 0.497E-13 0.711E-13 -.426E-13 0.451E+01 0.554E+01 0.481E+01 0.109E-02 -.466E-03 0.219E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71049 2.46262 4.91091 0.243107 -0.208571 -0.125568
5.81029 4.87309 5.14364 0.070160 -0.089261 -0.105627
2.68068 3.53549 6.36056 0.059282 0.050884 0.252654
3.27748 5.77972 5.07773 1.152700 -0.339542 -0.178319
3.26218 2.19180 5.61543 -0.162852 -0.002143 0.155051
6.08425 3.32208 4.67918 -0.057277 -0.073503 0.172330
2.78670 5.16765 6.53320 0.021242 -0.218095 0.357344
4.92452 6.13451 4.56432 -0.637496 -0.257690 -0.301183
3.39258 1.15075 6.67722 0.025034 -0.007782 -0.127416
2.33530 1.79713 4.52444 -0.082436 -0.053685 0.040219
6.43017 3.33076 3.23365 0.010871 -0.147238 -0.038656
7.17151 2.78690 5.54223 -0.012351 -0.026856 -0.068976
1.44544 5.56828 7.11172 0.299762 0.101700 -0.603953
3.82716 5.66797 7.48630 -0.009196 -0.335894 0.157089
3.94637 7.97106 5.10018 -0.851420 0.461068 -0.484452
4.75026 6.20698 3.08338 -0.097635 -0.210333 0.060892
5.95329 7.22746 4.80879 -0.812267 -0.009418 0.538593
3.31219 7.55096 4.85771 0.840772 1.366359 0.299977
-----------------------------------------------------------------------------------
total drift: -0.012014 0.003080 0.013428
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9180608372 eV
energy without entropy= -89.9314044931 energy(sigma->0) = -89.92250872
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.987 0.004 4.224
2 1.242 2.966 0.006 4.214
3 1.236 2.974 0.005 4.215
4 1.249 2.924 0.006 4.179
5 0.672 0.956 0.311 1.940
6 0.675 0.962 0.310 1.947
7 0.670 0.951 0.298 1.919
8 0.668 0.904 0.265 1.837
9 0.152 0.001 0.000 0.152
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.148 0.001 0.000 0.149
14 0.152 0.001 0.000 0.153
15 0.155 0.001 0.000 0.157
16 0.151 0.001 0.000 0.152
17 0.147 0.001 0.000 0.148
18 0.145 0.002 0.000 0.147
--------------------------------------------------
tot 9.15 15.63 1.21 25.99
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 157.774
User time (sec): 156.918
System time (sec): 0.856
Elapsed time (sec): 158.008
Maximum memory used (kb): 893452.
Average memory used (kb): N/A
Minor page faults: 180256
Major page faults: 0
Voluntary context switches: 4078