iterations/neb0_image06_iter188_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 05:15:41
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 0.476 0.224 0.487- 6 1.64 5 1.64
2 0.570 0.475 0.457- 6 1.62 8 1.62
3 0.305 0.354 0.654- 5 1.64 7 1.64
4 0.329 0.577 0.507- 7 1.66 8 1.71
5 0.332 0.219 0.565- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.607 0.317 0.456- 12 1.48 11 1.48 2 1.62 1 1.64
7 0.287 0.517 0.656- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.485 0.613 0.446- 16 1.48 17 1.50 2 1.62 4 1.71
9 0.338 0.106 0.661- 5 1.48
10 0.224 0.204 0.464- 5 1.49
11 0.659 0.284 0.321- 6 1.48
12 0.709 0.294 0.560- 6 1.48
13 0.146 0.546 0.694- 7 1.49
14 0.378 0.581 0.755- 7 1.49
15 0.391 0.814 0.525- 18 0.77
16 0.469 0.658 0.306- 8 1.48
17 0.582 0.706 0.512- 8 1.50
18 0.324 0.784 0.504- 15 0.77
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)
0.475967630 0.223911190 0.486654280
0.569932880 0.475043630 0.457183430
0.305498320 0.353804920 0.654392930
0.329357530 0.576815070 0.507350920
0.332069160 0.218552210 0.565335130
0.607265690 0.317255680 0.455678850
0.286567640 0.516847220 0.655858510
0.484544770 0.612684600 0.446004210
0.337777560 0.105689600 0.661198710
0.223717100 0.203813340 0.464364260
0.659308890 0.284263490 0.321105420
0.709265460 0.294093860 0.560275180
0.145533710 0.546427970 0.693552070
0.377655080 0.580903710 0.754839520
0.390985890 0.814111820 0.525088730
0.469177040 0.658332270 0.305908090
0.581573200 0.706290270 0.511923080
0.323888380 0.783676990 0.504344730
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)
0.47596763 0.22391119 0.48665428
0.56993288 0.47504363 0.45718343
0.30549832 0.35380492 0.65439293
0.32935753 0.57681507 0.50735092
0.33206916 0.21855221 0.56533513
0.60726569 0.31725568 0.45567885
0.28656764 0.51684722 0.65585851
0.48454477 0.61268460 0.44600421
0.33777756 0.10568960 0.66119871
0.22371710 0.20381334 0.46436426
0.65930889 0.28426349 0.32110542
0.70926546 0.29409386 0.56027518
0.14553371 0.54642797 0.69355207
0.37765508 0.58090371 0.75483952
0.39098589 0.81411182 0.52508873
0.46917704 0.65833227 0.30590809
0.58157320 0.70629027 0.51192308
0.32388838 0.78367699 0.50434473
position of ions in cartesian coordinates (Angst):
4.75967630 2.23911190 4.86654280
5.69932880 4.75043630 4.57183430
3.05498320 3.53804920 6.54392930
3.29357530 5.76815070 5.07350920
3.32069160 2.18552210 5.65335130
6.07265690 3.17255680 4.55678850
2.86567640 5.16847220 6.55858510
4.84544770 6.12684600 4.46004210
3.37777560 1.05689600 6.61198710
2.23717100 2.03813340 4.64364260
6.59308890 2.84263490 3.21105420
7.09265460 2.94093860 5.60275180
1.45533710 5.46427970 6.93552070
3.77655080 5.80903710 7.54839520
3.90985890 8.14111820 5.25088730
4.69177040 6.58332270 3.05908090
5.81573200 7.06290270 5.11923080
3.23888380 7.83676990 5.04344730
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4063 (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 : 640
total energy-change (2. order) : 0.3717166E+03 (-0.1435292E+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 = 1150.11324839
-Hartree energ DENC = -2940.24160516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48390721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01170620
eigenvalues EBANDS = -271.35201679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.71664544 eV
energy without entropy = 371.72835164 energy(sigma->0) = 371.72054751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3672461E+03 (-0.3552048E+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 = 1150.11324839
-Hartree energ DENC = -2940.24160516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48390721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00509078
eigenvalues EBANDS = -638.61494682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.47051240 eV
energy without entropy = 4.46542162 energy(sigma->0) = 4.46881547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1004681E+03 (-0.1001251E+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 = 1150.11324839
-Hartree energ DENC = -2940.24160516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48390721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01619910
eigenvalues EBANDS = -739.09411112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99754359 eV
energy without entropy = -96.01374269 energy(sigma->0) = -96.00294329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4529606E+01 (-0.4517993E+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 = 1150.11324839
-Hartree energ DENC = -2940.24160516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48390721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02427675
eigenvalues EBANDS = -743.63179519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52715002 eV
energy without entropy = -100.55142676 energy(sigma->0) = -100.53524227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8967715E-01 (-0.8963242E-01)
number of electron 49.9999841 magnetization
augmentation part 2.6947662 magnetization
Broyden mixing:
rms(total) = 0.22669E+01 rms(broyden)= 0.22660E+01
rms(prec ) = 0.27668E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -2940.24160516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48390721
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02389637
eigenvalues EBANDS = -743.72109197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.61682717 eV
energy without entropy = -100.64072354 energy(sigma->0) = -100.62479263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8578525E+01 (-0.3056489E+01)
number of electron 49.9999862 magnetization
augmentation part 2.1294679 magnetization
Broyden mixing:
rms(total) = 0.11857E+01 rms(broyden)= 0.11853E+01
rms(prec ) = 0.13173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1959
1.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3041.84719832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.21833661
PAW double counting = 3154.93835255 -3093.31802179
entropy T*S EENTRO = 0.01974346
eigenvalues EBANDS = -638.79791440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.03830231 eV
energy without entropy = -92.05804577 energy(sigma->0) = -92.04488346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8416442E+00 (-0.1737167E+00)
number of electron 49.9999864 magnetization
augmentation part 2.0400420 magnetization
Broyden mixing:
rms(total) = 0.48079E+00 rms(broyden)= 0.48072E+00
rms(prec ) = 0.58552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
1.1212 1.4300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3068.91849376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.36892725
PAW double counting = 4872.84852147 -4811.35672827
entropy T*S EENTRO = 0.01680732
eigenvalues EBANDS = -612.90409165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19665806 eV
energy without entropy = -91.21346538 energy(sigma->0) = -91.20226050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3784068E+00 (-0.5516893E-01)
number of electron 49.9999863 magnetization
augmentation part 2.0617731 magnetization
Broyden mixing:
rms(total) = 0.16481E+00 rms(broyden)= 0.16480E+00
rms(prec ) = 0.22559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.1882 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3084.57461689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.62377825
PAW double counting = 5625.04714865 -5563.56025326
entropy T*S EENTRO = 0.01456113
eigenvalues EBANDS = -598.11726873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81825127 eV
energy without entropy = -90.83281239 energy(sigma->0) = -90.82310497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8803583E-01 (-0.1271690E-01)
number of electron 49.9999864 magnetization
augmentation part 2.0630334 magnetization
Broyden mixing:
rms(total) = 0.42152E-01 rms(broyden)= 0.42129E-01
rms(prec ) = 0.86834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
2.3869 1.0930 1.0930 1.5666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3100.85133450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62939164
PAW double counting = 5927.14383127 -5865.71378025
entropy T*S EENTRO = 0.01396733
eigenvalues EBANDS = -582.70069053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73021544 eV
energy without entropy = -90.74418277 energy(sigma->0) = -90.73487122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1004343E-01 (-0.3695876E-02)
number of electron 49.9999864 magnetization
augmentation part 2.0542833 magnetization
Broyden mixing:
rms(total) = 0.28521E-01 rms(broyden)= 0.28511E-01
rms(prec ) = 0.54132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6588
2.5177 2.5177 0.9534 1.1525 1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3110.00822015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98584456
PAW double counting = 5944.63229184 -5883.21371857
entropy T*S EENTRO = 0.01405406
eigenvalues EBANDS = -573.87882334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72017201 eV
energy without entropy = -90.73422607 energy(sigma->0) = -90.72485669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4164660E-02 (-0.9585064E-03)
number of electron 49.9999864 magnetization
augmentation part 2.0599986 magnetization
Broyden mixing:
rms(total) = 0.14505E-01 rms(broyden)= 0.14498E-01
rms(prec ) = 0.30238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6112
2.7140 1.8757 1.7843 0.9685 1.1622 1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3112.68113770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94897458
PAW double counting = 5863.85408887 -5802.39294770
entropy T*S EENTRO = 0.01408747
eigenvalues EBANDS = -571.21580177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72433667 eV
energy without entropy = -90.73842414 energy(sigma->0) = -90.72903249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2801639E-02 (-0.2265580E-03)
number of electron 49.9999864 magnetization
augmentation part 2.0584332 magnetization
Broyden mixing:
rms(total) = 0.82239E-02 rms(broyden)= 0.82227E-02
rms(prec ) = 0.18948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7635
3.5471 2.4968 2.0754 1.1318 1.1318 0.9810 0.9810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3115.38628282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04690135
PAW double counting = 5887.40018848 -5825.94040803
entropy T*S EENTRO = 0.01395510
eigenvalues EBANDS = -568.60989197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72713831 eV
energy without entropy = -90.74109341 energy(sigma->0) = -90.73179001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3940706E-02 (-0.1466149E-03)
number of electron 49.9999864 magnetization
augmentation part 2.0587947 magnetization
Broyden mixing:
rms(total) = 0.60592E-02 rms(broyden)= 0.60578E-02
rms(prec ) = 0.10751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7466
3.6061 2.3724 2.3724 0.9390 1.1414 1.1414 1.2003 1.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3117.07152998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04793458
PAW double counting = 5875.97816390 -5814.50937433
entropy T*S EENTRO = 0.01392483
eigenvalues EBANDS = -566.93859760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73107901 eV
energy without entropy = -90.74500384 energy(sigma->0) = -90.73572062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3614984E-02 (-0.1132854E-03)
number of electron 49.9999864 magnetization
augmentation part 2.0579840 magnetization
Broyden mixing:
rms(total) = 0.43490E-02 rms(broyden)= 0.43457E-02
rms(prec ) = 0.71376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8773
5.3373 2.6732 2.2430 1.5048 1.1147 1.1147 0.9037 1.0020 1.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3117.80305216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06018362
PAW double counting = 5883.62245607 -5822.15782826
entropy T*S EENTRO = 0.01407607
eigenvalues EBANDS = -566.21892893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73469400 eV
energy without entropy = -90.74877007 energy(sigma->0) = -90.73938602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1553846E-02 (-0.2833439E-04)
number of electron 49.9999864 magnetization
augmentation part 2.0574849 magnetization
Broyden mixing:
rms(total) = 0.40087E-02 rms(broyden)= 0.40079E-02
rms(prec ) = 0.57150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8850
5.8387 2.7427 2.3190 1.8037 1.1133 1.1133 0.9528 0.9528 1.0068 1.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3118.05191143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06130183
PAW double counting = 5885.66905430 -5824.20536683
entropy T*S EENTRO = 0.01404733
eigenvalues EBANDS = -565.97177263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73624784 eV
energy without entropy = -90.75029517 energy(sigma->0) = -90.74093028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.1333848E-02 (-0.4063386E-04)
number of electron 49.9999864 magnetization
augmentation part 2.0578162 magnetization
Broyden mixing:
rms(total) = 0.18454E-02 rms(broyden)= 0.18427E-02
rms(prec ) = 0.28443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0015
6.8385 3.2090 2.5980 1.9726 1.1539 1.1539 1.2104 0.9697 0.8976 1.0065
1.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3118.04373346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05605700
PAW double counting = 5884.44042047 -5822.97582421
entropy T*S EENTRO = 0.01398083
eigenvalues EBANDS = -565.97688190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73758169 eV
energy without entropy = -90.75156252 energy(sigma->0) = -90.74224197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7333037E-03 (-0.1084606E-04)
number of electron 49.9999864 magnetization
augmentation part 2.0582032 magnetization
Broyden mixing:
rms(total) = 0.14810E-02 rms(broyden)= 0.14804E-02
rms(prec ) = 0.19456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0192
7.1208 3.5304 2.4750 2.2733 1.5785 1.1420 1.1420 0.9240 1.0453 1.0453
0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3117.96180578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05041060
PAW double counting = 5883.28664261 -5821.82139124
entropy T*S EENTRO = 0.01399814
eigenvalues EBANDS = -566.05456891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73831499 eV
energy without entropy = -90.75231313 energy(sigma->0) = -90.74298104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2774077E-03 (-0.3159494E-05)
number of electron 49.9999864 magnetization
augmentation part 2.0582322 magnetization
Broyden mixing:
rms(total) = 0.85233E-03 rms(broyden)= 0.85218E-03
rms(prec ) = 0.11105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0831
7.4944 4.2719 2.6644 2.4669 1.8254 1.0136 1.0136 1.1550 1.1550 1.0632
1.0632 0.9471 0.9471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3117.91522206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04777478
PAW double counting = 5882.18593386 -5820.72019314
entropy T*S EENTRO = 0.01400534
eigenvalues EBANDS = -566.09929078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73859240 eV
energy without entropy = -90.75259774 energy(sigma->0) = -90.74326085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1119215E-03 (-0.2007962E-05)
number of electron 49.9999864 magnetization
augmentation part 2.0580583 magnetization
Broyden mixing:
rms(total) = 0.27685E-03 rms(broyden)= 0.27619E-03
rms(prec ) = 0.39171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0081
7.5818 4.2678 2.6199 2.4390 1.8686 1.0127 1.0127 1.1697 1.1697 1.0977
1.0977 0.9974 0.9512 0.8276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3117.91629348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04856077
PAW double counting = 5882.90934130 -5821.44391398
entropy T*S EENTRO = 0.01401668
eigenvalues EBANDS = -566.09881520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73870432 eV
energy without entropy = -90.75272100 energy(sigma->0) = -90.74337655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2327545E-04 (-0.4725606E-06)
number of electron 49.9999864 magnetization
augmentation part 2.0580393 magnetization
Broyden mixing:
rms(total) = 0.28283E-03 rms(broyden)= 0.28272E-03
rms(prec ) = 0.37137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0567
7.8537 4.6764 2.6667 2.6667 2.1124 1.7204 1.0266 1.0266 1.1462 1.1462
1.0709 1.0709 0.9185 0.8742 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3117.92488177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04908209
PAW double counting = 5883.15646539 -5821.69115074
entropy T*S EENTRO = 0.01401335
eigenvalues EBANDS = -566.09065550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73872760 eV
energy without entropy = -90.75274094 energy(sigma->0) = -90.74339871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2117398E-04 (-0.3123774E-06)
number of electron 49.9999864 magnetization
augmentation part 2.0580140 magnetization
Broyden mixing:
rms(total) = 0.25548E-03 rms(broyden)= 0.25543E-03
rms(prec ) = 0.31941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0148
7.9300 4.7453 2.8130 2.6664 2.0767 1.8289 1.1396 1.1396 1.0213 1.0213
0.9143 0.9143 1.0516 1.0516 0.9610 0.9610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3117.92999094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04937739
PAW double counting = 5883.12944056 -5821.66421367
entropy T*S EENTRO = 0.01401001
eigenvalues EBANDS = -566.08577171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73874877 eV
energy without entropy = -90.75275878 energy(sigma->0) = -90.74341877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2757752E-05 (-0.6713632E-07)
number of electron 49.9999864 magnetization
augmentation part 2.0580140 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11324839
-Hartree energ DENC = -3117.93003401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04931299
PAW double counting = 5883.09980228 -5821.63453181
entropy T*S EENTRO = 0.01400953
eigenvalues EBANDS = -566.08571008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73875153 eV
energy without entropy = -90.75276106 energy(sigma->0) = -90.74342137
--------------------------------------------------------------------------------------------------------
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 -79.6729 2 -79.7183 3 -79.6991 4 -79.5927 5 -93.0972
6 -93.0358 7 -93.1629 8 -93.2843 9 -39.6164 10 -39.6470
11 -39.6048 12 -39.6041 13 -39.7971 14 -39.6575 15 -40.6358
16 -39.7971 17 -39.6564 18 -40.7534
E-fermi : -5.6666 XC(G=0): -2.5607 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3260 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
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-16.758 20.562 0.053 0.029 -0.007 -0.067 -0.036 0.009
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-0.022 0.029 0.009 -10.239 0.054 -0.013 12.646 -0.072
0.006 -0.007 -0.044 0.054 -10.347 0.059 -0.072 12.791
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total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.147 0.078 -0.021 0.060 0.032 -0.009
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0.147 0.136 2.277 -0.027 0.090 0.287 -0.014 0.060
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-0.009 -0.004 0.060 -0.073 0.421 0.017 -0.020 0.080
------------------------ 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 344.73748 1314.46644 -509.09280 -86.72040 -82.95638 -618.67020
Hartree 998.78222 1743.34278 375.79607 -62.04737 -60.78203 -412.60523
E(xc) -204.50695 -204.01883 -205.19523 -0.06780 0.03589 -0.45581
Local -1916.48108 -3616.46002 -461.24042 147.87083 143.74697 1015.35754
n-local 15.25479 14.22258 15.26591 0.62629 -0.98534 0.07975
augment 7.31449 7.02625 8.04761 -0.05954 0.09864 0.55119
Kinetic 742.47886 735.28176 766.20121 -1.44299 1.18141 16.48098
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8871427 1.3940179 -2.6846075 -1.8409736 0.3391659 0.7382212
in kB -7.8300692 2.2334639 -4.3012173 -2.9495661 0.5434040 1.1827613
external PRESSURE = -3.2992742 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
-----------------------------------------------------------------------------------------------
-.480E+02 0.193E+03 0.737E+02 0.504E+02 -.210E+03 -.829E+02 -.242E+01 0.171E+02 0.913E+01 0.694E-04 -.722E-03 -.186E-03
-.175E+03 -.614E+02 0.573E+02 0.186E+03 0.661E+02 -.543E+02 -.104E+02 -.497E+01 -.309E+01 0.596E-04 0.362E-03 -.192E-04
0.105E+03 0.678E+02 -.181E+03 -.106E+03 -.735E+02 0.198E+03 0.158E+01 0.581E+01 -.168E+02 -.164E-03 -.274E-05 0.679E-03
0.150E+03 -.119E+03 0.858E+02 -.168E+03 0.124E+03 -.103E+03 0.187E+02 -.455E+01 0.175E+02 0.193E-03 0.222E-03 0.941E-04
0.108E+03 0.150E+03 -.871E+01 -.110E+03 -.153E+03 0.885E+01 0.201E+01 0.260E+01 -.467E-01 0.226E-03 0.383E-03 0.259E-03
-.171E+03 0.778E+02 0.494E+02 0.175E+03 -.784E+02 -.501E+02 -.314E+01 0.371E+00 0.584E+00 -.352E-03 -.132E-03 0.509E-04
0.974E+02 -.898E+02 -.145E+03 -.973E+02 0.919E+02 0.148E+03 0.891E-01 -.212E+01 -.255E+01 0.301E-04 -.686E-03 0.448E-03
-.522E+02 -.157E+03 0.788E+02 0.568E+02 0.159E+03 -.816E+02 -.508E+01 -.157E+01 0.303E+01 0.296E-03 0.549E-04 -.847E-04
0.774E+01 0.409E+02 -.319E+02 -.766E+01 -.434E+02 0.340E+02 -.142E+00 0.244E+01 -.210E+01 0.948E-06 -.408E-04 0.408E-04
0.423E+02 0.201E+02 0.301E+02 -.446E+02 -.204E+02 -.322E+02 0.231E+01 0.312E+00 0.216E+01 -.545E-05 -.208E-04 -.225E-05
-.296E+02 0.169E+02 0.450E+02 0.307E+02 -.177E+02 -.481E+02 -.114E+01 0.693E+00 0.293E+01 0.179E-04 -.397E-04 -.684E-04
-.451E+02 0.144E+02 -.269E+02 0.474E+02 -.150E+02 0.293E+02 -.223E+01 0.496E+00 -.228E+01 0.187E-04 -.138E-04 0.395E-04
0.470E+02 -.161E+02 -.231E+02 -.500E+02 0.167E+02 0.237E+02 0.300E+01 -.611E+00 -.870E+00 0.614E-05 -.273E-04 0.854E-04
-.150E+02 -.256E+02 -.482E+02 0.170E+02 0.268E+02 0.504E+02 -.190E+01 -.138E+01 -.209E+01 -.435E-05 0.671E-05 0.639E-04
-.133E+02 -.341E+02 -.827E+01 0.171E+02 0.366E+02 0.958E+01 -.420E+01 -.203E+01 -.141E+01 0.392E-05 0.527E-04 0.779E-05
-.160E+01 -.248E+02 0.501E+02 0.107E+01 0.257E+02 -.532E+02 0.277E+00 -.102E+01 0.305E+01 0.271E-04 0.605E-04 -.463E-04
-.359E+02 -.381E+02 -.122E+02 0.374E+02 0.400E+02 0.138E+02 -.213E+01 -.185E+01 -.127E+01 -.342E-04 0.379E-04 -.157E-04
0.307E+02 -.260E+02 0.753E+01 -.348E+02 0.247E+02 -.870E+01 0.440E+01 0.195E+01 0.127E+01 0.397E-04 0.772E-04 0.184E-04
-----------------------------------------------------------------------------------------------
0.453E+00 -.117E+02 -.711E+01 -.711E-14 0.355E-13 0.320E-13 -.447E+00 0.117E+02 0.712E+01 0.428E-03 -.429E-03 0.136E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75968 2.23911 4.86654 -0.019079 0.027164 -0.067763
5.69933 4.75044 4.57183 0.137968 -0.208953 -0.111096
3.05498 3.53805 6.54393 -0.012100 0.076434 0.171120
3.29358 5.76815 5.07351 0.859679 -0.050085 -0.196787
3.32069 2.18552 5.65335 -0.027315 -0.081895 0.087287
6.07266 3.17256 4.55679 0.125483 -0.271784 -0.102323
2.86568 5.16847 6.55859 0.174687 -0.034850 -0.042302
4.84545 6.12685 4.46004 -0.456549 -0.117807 0.197811
3.37778 1.05690 6.61199 -0.063557 -0.095138 0.005613
2.23717 2.03813 4.64364 0.006679 -0.028279 -0.003708
6.59309 2.84263 3.21105 0.007521 -0.138693 -0.115493
7.09265 2.94094 5.60275 0.101622 -0.052425 0.124558
1.45534 5.46428 6.93552 0.012311 0.050970 -0.280893
3.77655 5.80904 7.54840 0.052198 -0.152735 0.116837
3.90986 8.14112 5.25089 -0.424575 0.437372 -0.101537
4.69177 6.58332 3.05908 -0.250120 -0.074663 -0.065378
5.81573 7.06290 5.11923 -0.574790 0.097362 0.285339
3.23888 7.83677 5.04345 0.349936 0.618005 0.098713
-----------------------------------------------------------------------------------
total drift: 0.006163 -0.012887 0.012779
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7387515285 eV
energy without entropy= -90.7527610588 energy(sigma->0) = -90.74342137
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.976 0.005 4.217
2 1.233 3.000 0.004 4.237
3 1.235 2.978 0.005 4.218
4 1.244 2.938 0.006 4.188
5 0.673 0.958 0.309 1.940
6 0.673 0.970 0.320 1.963
7 0.673 0.957 0.301 1.930
8 0.672 0.936 0.291 1.899
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.154 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.896
User time (sec): 159.116
System time (sec): 0.780
Elapsed time (sec): 160.050
Maximum memory used (kb): 888648.
Average memory used (kb): N/A
Minor page faults: 134625
Major page faults: 0
Voluntary context switches: 2045