iterations/neb0_image07_iter271_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 09:09:07
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 0.480 0.208 0.503- 5 1.64 6 1.65
2 0.579 0.451 0.431- 6 1.63 8 1.64
3 0.314 0.355 0.663- 7 1.64 5 1.65
4 0.350 0.574 0.504- 8 1.65 7 1.66
5 0.339 0.211 0.586- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.294 0.455- 11 1.48 12 1.48 2 1.63 1 1.65
7 0.290 0.516 0.647- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.497 0.593 0.430- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.342 0.107 0.693- 5 1.49
10 0.230 0.186 0.487- 5 1.49
11 0.662 0.238 0.327- 6 1.48
12 0.715 0.281 0.562- 6 1.48
13 0.143 0.542 0.649- 7 1.49
14 0.361 0.584 0.759- 7 1.49
15 0.338 0.924 0.496- 18 0.75
16 0.471 0.636 0.291- 8 1.48
17 0.580 0.694 0.503- 8 1.49
18 0.308 0.879 0.547- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.479932940 0.208376690 0.502992050
0.579031490 0.451273880 0.430882880
0.313915620 0.354767620 0.662683940
0.350409420 0.574062580 0.503760380
0.338595440 0.210511750 0.585728170
0.612825890 0.293821060 0.455072190
0.289776380 0.516121500 0.646810670
0.496802980 0.592976700 0.430435480
0.341693830 0.107007400 0.693090440
0.229620360 0.186274260 0.486645150
0.662031350 0.237987530 0.326674410
0.714774090 0.280684780 0.562157740
0.143341340 0.541571870 0.648583050
0.360872640 0.584094240 0.758804160
0.338484370 0.924033170 0.495539330
0.470823090 0.635957510 0.290985440
0.579507340 0.693804400 0.503106590
0.307647210 0.879190910 0.547105610
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)
0.47993294 0.20837669 0.50299205
0.57903149 0.45127388 0.43088288
0.31391562 0.35476762 0.66268394
0.35040942 0.57406258 0.50376038
0.33859544 0.21051175 0.58572817
0.61282589 0.29382106 0.45507219
0.28977638 0.51612150 0.64681067
0.49680298 0.59297670 0.43043548
0.34169383 0.10700740 0.69309044
0.22962036 0.18627426 0.48664515
0.66203135 0.23798753 0.32667441
0.71477409 0.28068478 0.56215774
0.14334134 0.54157187 0.64858305
0.36087264 0.58409424 0.75880416
0.33848437 0.92403317 0.49553933
0.47082309 0.63595751 0.29098544
0.57950734 0.69380440 0.50310659
0.30764721 0.87919091 0.54710561
position of ions in cartesian coordinates (Angst):
4.79932940 2.08376690 5.02992050
5.79031490 4.51273880 4.30882880
3.13915620 3.54767620 6.62683940
3.50409420 5.74062580 5.03760380
3.38595440 2.10511750 5.85728170
6.12825890 2.93821060 4.55072190
2.89776380 5.16121500 6.46810670
4.96802980 5.92976700 4.30435480
3.41693830 1.07007400 6.93090440
2.29620360 1.86274260 4.86645150
6.62031350 2.37987530 3.26674410
7.14774090 2.80684780 5.62157740
1.43341340 5.41571870 6.48583050
3.60872640 5.84094240 7.58804160
3.38484370 9.24033170 4.95539330
4.70823090 6.35957510 2.90985440
5.79507340 6.93804400 5.03106590
3.07647210 8.79190910 5.47105610
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4068 (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) : 0.3713909E+03 (-0.1432130E+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 = 1081.79614091
-Hartree energ DENC = -2873.27888772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09901761
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01616016
eigenvalues EBANDS = -269.96637792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.39087104 eV
energy without entropy = 371.37471088 energy(sigma->0) = 371.38548432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3677709E+03 (-0.3565080E+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 = 1081.79614091
-Hartree energ DENC = -2873.27888772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09901761
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00468594
eigenvalues EBANDS = -637.72578575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.61998898 eV
energy without entropy = 3.61530305 energy(sigma->0) = 3.61842700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9998633E+02 (-0.9967384E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -2873.27888772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09901761
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01410354
eigenvalues EBANDS = -737.72153232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.36633998 eV
energy without entropy = -96.38044352 energy(sigma->0) = -96.37104116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4798333E+01 (-0.4786655E+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 = 1081.79614091
-Hartree energ DENC = -2873.27888772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09901761
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01678286
eigenvalues EBANDS = -742.52254458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16467292 eV
energy without entropy = -101.18145578 energy(sigma->0) = -101.17026721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9572027E-01 (-0.9567725E-01)
number of electron 50.0000059 magnetization
augmentation part 2.7008650 magnetization
Broyden mixing:
rms(total) = 0.22673E+01 rms(broyden)= 0.22664E+01
rms(prec ) = 0.27697E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -2873.27888772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09901761
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01652379
eigenvalues EBANDS = -742.61800578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26039319 eV
energy without entropy = -101.27691698 energy(sigma->0) = -101.26590112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8639934E+01 (-0.3095983E+01)
number of electron 50.0000049 magnetization
augmentation part 2.1323534 magnetization
Broyden mixing:
rms(total) = 0.11866E+01 rms(broyden)= 0.11863E+01
rms(prec ) = 0.13187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -2974.91214116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92127244
PAW double counting = 3153.59464690 -3091.98396095
entropy T*S EENTRO = 0.01799096
eigenvalues EBANDS = -637.68955956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62045926 eV
energy without entropy = -92.63845021 energy(sigma->0) = -92.62645624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8603376E+00 (-0.1701669E+00)
number of electron 50.0000048 magnetization
augmentation part 2.0467552 magnetization
Broyden mixing:
rms(total) = 0.47971E+00 rms(broyden)= 0.47965E+00
rms(prec ) = 0.58330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.1130 1.4443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3001.16688065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09112517
PAW double counting = 4860.46636083 -4798.98128576
entropy T*S EENTRO = 0.01549048
eigenvalues EBANDS = -612.61622381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76012165 eV
energy without entropy = -91.77561212 energy(sigma->0) = -91.76528514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3754499E+00 (-0.5474874E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0660118 magnetization
Broyden mixing:
rms(total) = 0.16140E+00 rms(broyden)= 0.16139E+00
rms(prec ) = 0.22043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.1904 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3016.73385784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39356649
PAW double counting = 5632.51410031 -5571.04105487
entropy T*S EENTRO = 0.01381161
eigenvalues EBANDS = -597.96252952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38467171 eV
energy without entropy = -91.39848332 energy(sigma->0) = -91.38927558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8200125E-01 (-0.1272091E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0674411 magnetization
Broyden mixing:
rms(total) = 0.42146E-01 rms(broyden)= 0.42126E-01
rms(prec ) = 0.85215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5853
2.4611 1.0942 1.0942 1.6917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3032.42469777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39175382
PAW double counting = 5928.15539653 -5866.73770459
entropy T*S EENTRO = 0.01365326
eigenvalues EBANDS = -583.13236382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30267046 eV
energy without entropy = -91.31632372 energy(sigma->0) = -91.30722155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9043116E-02 (-0.4365113E-02)
number of electron 50.0000048 magnetization
augmentation part 2.0574154 magnetization
Broyden mixing:
rms(total) = 0.29680E-01 rms(broyden)= 0.29670E-01
rms(prec ) = 0.52629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
2.4937 2.4937 0.9565 1.1610 1.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3042.41257703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78422904
PAW double counting = 5943.99522187 -5882.59076895
entropy T*S EENTRO = 0.01397891
eigenvalues EBANDS = -573.51500330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29362734 eV
energy without entropy = -91.30760626 energy(sigma->0) = -91.29828698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4902958E-02 (-0.1305763E-02)
number of electron 50.0000048 magnetization
augmentation part 2.0649532 magnetization
Broyden mixing:
rms(total) = 0.15181E-01 rms(broyden)= 0.15173E-01
rms(prec ) = 0.30257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6745
2.8310 1.9879 1.9879 0.9469 1.1467 1.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3043.60669521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68257549
PAW double counting = 5858.97802440 -5797.52576250
entropy T*S EENTRO = 0.01397999
eigenvalues EBANDS = -572.27194458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29853030 eV
energy without entropy = -91.31251029 energy(sigma->0) = -91.30319030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3057303E-02 (-0.2846776E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0647346 magnetization
Broyden mixing:
rms(total) = 0.10482E-01 rms(broyden)= 0.10481E-01
rms(prec ) = 0.18687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8273
3.8132 2.5523 2.1026 1.1599 1.1599 0.9446 1.0585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3046.71234654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79086514
PAW double counting = 5882.29473158 -5820.84150139
entropy T*S EENTRO = 0.01393680
eigenvalues EBANDS = -569.27856530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30158761 eV
energy without entropy = -91.31552440 energy(sigma->0) = -91.30623320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.3838459E-02 (-0.2036486E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0616868 magnetization
Broyden mixing:
rms(total) = 0.49195E-02 rms(broyden)= 0.49149E-02
rms(prec ) = 0.89299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8339
4.1740 2.4009 2.3218 1.3846 0.9522 1.1163 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3048.51020602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81340014
PAW double counting = 5884.01620451 -5822.56514857
entropy T*S EENTRO = 0.01399913
eigenvalues EBANDS = -567.50496736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30542606 eV
energy without entropy = -91.31942519 energy(sigma->0) = -91.31009244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3316860E-02 (-0.7357054E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0630052 magnetization
Broyden mixing:
rms(total) = 0.28205E-02 rms(broyden)= 0.28183E-02
rms(prec ) = 0.50725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9621
5.6932 2.6947 2.3598 1.7262 1.1070 1.1070 0.9220 1.0247 1.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3048.78593676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80390608
PAW double counting = 5884.78140895 -5823.32834050
entropy T*S EENTRO = 0.01407340
eigenvalues EBANDS = -567.22514621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30874292 eV
energy without entropy = -91.32281633 energy(sigma->0) = -91.31343406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1350328E-02 (-0.1729296E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0624107 magnetization
Broyden mixing:
rms(total) = 0.23620E-02 rms(broyden)= 0.23615E-02
rms(prec ) = 0.37091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9123
5.8992 2.7129 2.0417 2.0417 1.1405 1.1405 0.9464 0.9464 1.1266 1.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3049.03551597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80978642
PAW double counting = 5887.60468093 -5826.15421828
entropy T*S EENTRO = 0.01406417
eigenvalues EBANDS = -566.98018263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31009325 eV
energy without entropy = -91.32415742 energy(sigma->0) = -91.31478131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1048588E-02 (-0.2382012E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0626570 magnetization
Broyden mixing:
rms(total) = 0.17778E-02 rms(broyden)= 0.17762E-02
rms(prec ) = 0.26449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0068
6.8709 3.1844 2.5027 2.0495 1.1525 1.1525 1.2370 0.9601 0.9601 1.0028
1.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3048.93549532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80079038
PAW double counting = 5883.30170293 -5821.84945877
entropy T*S EENTRO = 0.01400605
eigenvalues EBANDS = -567.07397922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31114184 eV
energy without entropy = -91.32514789 energy(sigma->0) = -91.31581052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.4743972E-03 (-0.4812290E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0626082 magnetization
Broyden mixing:
rms(total) = 0.14034E-02 rms(broyden)= 0.14033E-02
rms(prec ) = 0.18695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9585
7.0501 3.3360 2.5459 2.1159 1.5187 1.1382 1.1382 0.9078 0.9349 0.9349
0.9406 0.9406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3048.95558978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80129360
PAW double counting = 5884.49337113 -5823.04156899
entropy T*S EENTRO = 0.01402238
eigenvalues EBANDS = -567.05443669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31161624 eV
energy without entropy = -91.32563862 energy(sigma->0) = -91.31629037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1392958E-03 (-0.2676446E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0626919 magnetization
Broyden mixing:
rms(total) = 0.73894E-03 rms(broyden)= 0.73842E-03
rms(prec ) = 0.10169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0357
7.2924 3.9893 2.4834 2.4834 1.7395 1.1629 1.1629 1.1340 1.1340 0.9400
0.9400 1.0009 1.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3048.92902608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79987140
PAW double counting = 5883.59366471 -5822.14147749
entropy T*S EENTRO = 0.01403571
eigenvalues EBANDS = -567.08011590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31175553 eV
energy without entropy = -91.32579124 energy(sigma->0) = -91.31643410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.1735210E-03 (-0.2241233E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0625510 magnetization
Broyden mixing:
rms(total) = 0.27255E-03 rms(broyden)= 0.27206E-03
rms(prec ) = 0.38909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0107
7.5917 4.3476 2.6664 2.3593 1.9410 0.9967 0.9967 1.1601 1.1601 1.1021
1.1021 0.9587 0.9254 0.8421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3048.92074134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79997150
PAW double counting = 5883.63137482 -5822.17940599
entropy T*S EENTRO = 0.01404049
eigenvalues EBANDS = -567.08846064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31192906 eV
energy without entropy = -91.32596955 energy(sigma->0) = -91.31660922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2364032E-04 (-0.2387123E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0625039 magnetization
Broyden mixing:
rms(total) = 0.23689E-03 rms(broyden)= 0.23684E-03
rms(prec ) = 0.32792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0238
7.6771 4.4251 2.5601 2.5601 1.9956 1.4619 1.4619 1.0139 1.0139 1.1651
1.1651 1.0573 0.9415 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3048.92752706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80060945
PAW double counting = 5883.95720619 -5822.50534477
entropy T*S EENTRO = 0.01403896
eigenvalues EBANDS = -567.08222758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31195270 eV
energy without entropy = -91.32599166 energy(sigma->0) = -91.31663235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2812155E-04 (-0.4563194E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0624713 magnetization
Broyden mixing:
rms(total) = 0.20812E-03 rms(broyden)= 0.20795E-03
rms(prec ) = 0.27074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0164
7.8626 4.8013 2.7630 2.7630 1.8379 1.8379 1.1827 1.1827 1.0346 1.0346
1.1432 1.1432 0.8932 0.8932 0.9451 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3048.92477066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80055725
PAW double counting = 5883.60805741 -5822.15624796
entropy T*S EENTRO = 0.01403308
eigenvalues EBANDS = -567.08490204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31198082 eV
energy without entropy = -91.32601389 energy(sigma->0) = -91.31665851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3440240E-05 (-0.9913642E-07)
number of electron 50.0000048 magnetization
augmentation part 2.0624713 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.79614091
-Hartree energ DENC = -3048.92208803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80032915
PAW double counting = 5883.62557823 -5822.17371528
entropy T*S EENTRO = 0.01403453
eigenvalues EBANDS = -567.08741497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31198426 eV
energy without entropy = -91.32601879 energy(sigma->0) = -91.31666243
--------------------------------------------------------------------------------------------------------
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 -79.7153 2 -79.8074 3 -79.7133 4 -79.7050 5 -93.1396
6 -93.1563 7 -93.1608 8 -93.1727 9 -39.5995 10 -39.6231
11 -39.6634 12 -39.6299 13 -39.7154 14 -39.6772 15 -40.5184
16 -39.7197 17 -39.6408 18 -40.5138
E-fermi : -5.6790 XC(G=0): -2.5850 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3289 2.00000
2 -23.8225 2.00000
3 -23.7815 2.00000
4 -23.2622 2.00000
5 -14.3157 2.00000
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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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-16.768 20.575 0.052 0.022 -0.008 -0.066 -0.028 0.010
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-0.018 0.022 0.012 -10.255 0.063 -0.016 12.668 -0.085
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total augmentation occupancy for first ion, spin component: 1
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-0.009 -0.004 0.050 -0.085 0.416 0.014 -0.024 0.078
------------------------ 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 260.19929 1271.27766 -449.68285 -119.76127 -152.98756 -676.54231
Hartree 929.36393 1711.49605 408.06413 -80.51544 -93.94916 -438.85985
E(xc) -204.50018 -203.92136 -204.85638 -0.05400 -0.18294 -0.60668
Local -1766.31030 -3540.10091 -549.97849 197.90407 239.00383 1092.02837
n-local 14.84812 13.74699 15.24958 0.04939 0.02074 0.73724
augment 7.55411 6.97859 8.04368 0.08465 0.24191 0.73660
Kinetic 748.26018 730.31774 762.12210 1.80296 8.20583 22.62331
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0517999 -2.6721938 -3.5051574 -0.4896330 0.3526394 0.1166702
in kB -4.8895246 -4.2813283 -5.6158837 -0.7844789 0.5649909 0.1869263
external PRESSURE = -4.9289122 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
-----------------------------------------------------------------------------------------------
-.469E+02 0.184E+03 0.486E+02 0.494E+02 -.200E+03 -.557E+02 -.224E+01 0.169E+02 0.703E+01 0.729E-04 -.367E-03 -.153E-03
-.162E+03 -.533E+02 0.967E+02 0.172E+03 0.571E+02 -.102E+03 -.965E+01 -.364E+01 0.492E+01 0.555E-03 0.215E-03 -.338E-03
0.948E+02 0.451E+02 -.182E+03 -.949E+02 -.497E+02 0.200E+03 0.196E+00 0.438E+01 -.184E+02 -.251E-03 -.464E-04 0.646E-03
0.125E+03 -.141E+03 0.694E+02 -.142E+03 0.149E+03 -.824E+02 0.168E+02 -.741E+01 0.132E+02 0.494E-05 0.256E-03 0.409E-04
0.105E+03 0.139E+03 -.304E+02 -.108E+03 -.141E+03 0.304E+02 0.210E+01 0.284E+01 0.187E+00 -.254E-03 -.170E-03 0.173E-03
-.165E+03 0.806E+02 0.427E+02 0.168E+03 -.820E+02 -.430E+02 -.370E+01 0.103E+01 0.383E+00 0.829E-04 0.958E-03 -.270E-03
0.104E+03 -.981E+02 -.123E+03 -.105E+03 0.999E+02 0.126E+03 0.139E+01 -.164E+01 -.262E+01 -.138E-03 0.733E-04 0.434E-03
-.639E+02 -.151E+03 0.869E+02 0.648E+02 0.154E+03 -.880E+02 -.913E+00 -.314E+01 0.120E+01 0.729E-03 -.553E-03 -.202E-03
0.753E+01 0.369E+02 -.371E+02 -.744E+01 -.390E+02 0.393E+02 -.613E-01 0.220E+01 -.229E+01 -.398E-04 -.929E-04 0.675E-04
0.429E+02 0.201E+02 0.272E+02 -.451E+02 -.207E+02 -.292E+02 0.228E+01 0.521E+00 0.210E+01 -.707E-04 -.340E-04 -.188E-04
-.282E+02 0.230E+02 0.423E+02 0.292E+02 -.242E+02 -.451E+02 -.108E+01 0.119E+01 0.278E+01 0.370E-04 0.180E-04 -.849E-04
-.448E+02 0.115E+02 -.276E+02 0.471E+02 -.117E+02 0.300E+02 -.219E+01 0.303E+00 -.231E+01 0.647E-04 0.518E-04 0.372E-04
0.502E+02 -.158E+02 -.119E+02 -.533E+02 0.164E+02 0.119E+02 0.315E+01 -.529E+00 -.456E-01 -.554E-04 0.546E-05 0.772E-04
-.946E+01 -.276E+02 -.470E+02 0.109E+02 0.290E+02 0.493E+02 -.151E+01 -.144E+01 -.237E+01 0.298E-05 0.615E-04 0.103E-03
-.438E+00 -.660E+01 0.185E+02 0.254E+01 0.958E+01 -.221E+02 -.209E+01 -.300E+01 0.350E+01 0.300E-04 -.151E-04 0.176E-04
0.173E+01 -.242E+02 0.493E+02 -.232E+01 0.251E+02 -.524E+02 0.571E+00 -.947E+00 0.303E+01 0.481E-04 0.240E-04 -.812E-04
-.324E+02 -.389E+02 -.128E+02 0.341E+02 0.410E+02 0.144E+02 -.175E+01 -.213E+01 -.152E+01 0.211E-04 0.288E-04 -.122E-04
0.178E+02 0.826E+01 -.150E+02 -.199E+02 -.113E+02 0.185E+02 0.209E+01 0.304E+01 -.348E+01 0.332E-04 0.163E-05 0.338E-04
-----------------------------------------------------------------------------------------------
-.347E+01 -.858E+01 -.530E+01 0.782E-13 -.355E-13 -.426E-13 0.345E+01 0.855E+01 0.527E+01 0.873E-03 0.416E-03 0.472E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.79933 2.08377 5.02992 0.223087 0.196527 -0.139875
5.79031 4.51274 4.30883 -0.033280 0.210771 -0.031695
3.13916 3.54768 6.62684 0.136179 -0.210311 -0.186587
3.50409 5.74063 5.03760 -0.072823 -0.138246 0.222104
3.38595 2.10512 5.85728 -0.233114 0.047729 0.259302
6.12826 2.93821 4.55072 -0.045840 -0.365033 0.068287
2.89776 5.16121 6.46811 0.031067 0.170795 -0.124710
4.96803 5.92977 4.30435 0.017784 0.077399 0.074787
3.41694 1.07007 6.93090 0.028049 0.096286 -0.112632
2.29620 1.86274 4.86645 0.007313 0.017781 0.079850
6.62031 2.37988 3.26674 -0.047047 -0.074122 -0.022383
7.14774 2.80685 5.62158 0.078084 0.070711 0.046558
1.43341 5.41572 6.48583 0.025026 0.070414 -0.044313
3.60873 5.84094 7.58804 -0.042585 -0.029611 0.016639
3.38484 9.24033 4.95539 0.016425 -0.020623 -0.060229
4.70823 6.35958 2.90985 -0.013136 -0.032310 -0.062073
5.79507 6.93804 5.03107 -0.063315 -0.056214 0.013723
3.07647 8.79191 5.47106 -0.011874 -0.031942 0.003247
-----------------------------------------------------------------------------------
total drift: -0.012699 -0.026071 -0.026832
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3119842571 eV
energy without entropy= -91.3260187904 energy(sigma->0) = -91.31666243
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.214
2 1.232 2.990 0.004 4.225
3 1.236 2.971 0.005 4.213
4 1.239 2.961 0.005 4.205
5 0.672 0.950 0.304 1.926
6 0.671 0.957 0.311 1.939
7 0.673 0.954 0.302 1.929
8 0.672 0.955 0.306 1.934
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 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): 158.216
User time (sec): 157.408
System time (sec): 0.808
Elapsed time (sec): 158.380
Maximum memory used (kb): 893524.
Average memory used (kb): N/A
Minor page faults: 148914
Major page faults: 0
Voluntary context switches: 2538