./iterations/neb0_image09_iter28_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 2024.09.29 21:46:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.214 0.495- 5 1.64 6 1.64
2 0.558 0.451 0.401- 6 1.64 8 1.64
3 0.329 0.357 0.674- 7 1.64 5 1.65
4 0.368 0.586 0.537- 8 1.64 7 1.65
5 0.336 0.217 0.587- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.296 0.517 0.669- 14 1.48 13 1.48 3 1.64 4 1.65
8 0.507 0.599 0.451- 17 1.49 16 1.49 4 1.64 2 1.64
9 0.342 0.105 0.684- 5 1.48
10 0.218 0.208 0.497- 5 1.49
11 0.659 0.229 0.326- 6 1.48
12 0.703 0.308 0.555- 6 1.49
13 0.149 0.535 0.661- 7 1.48
14 0.346 0.573 0.796- 7 1.48
15 0.323 0.880 0.413- 18 0.75
16 0.485 0.675 0.324- 8 1.49
17 0.610 0.666 0.535- 8 1.49
18 0.307 0.855 0.481- 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)
0.471401040 0.214484030 0.494882780
0.558349320 0.450818490 0.401433060
0.328594720 0.356589210 0.674402370
0.368123620 0.585513360 0.537354610
0.336222610 0.217027790 0.586890590
0.602837080 0.299169930 0.444470840
0.296049160 0.517092680 0.668693400
0.506908840 0.599097340 0.450666500
0.342125720 0.104672730 0.683766610
0.218022820 0.207908800 0.496787150
0.658549130 0.228875950 0.326140700
0.702808190 0.307570010 0.554713350
0.148826830 0.534771460 0.661153400
0.346405430 0.573398590 0.796399310
0.322891540 0.880419420 0.412932550
0.485301550 0.674777760 0.323652570
0.609869200 0.665667850 0.535392290
0.306799360 0.854662540 0.481325910
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)
0.47140104 0.21448403 0.49488278
0.55834932 0.45081849 0.40143306
0.32859472 0.35658921 0.67440237
0.36812362 0.58551336 0.53735461
0.33622261 0.21702779 0.58689059
0.60283708 0.29916993 0.44447084
0.29604916 0.51709268 0.66869340
0.50690884 0.59909734 0.45066650
0.34212572 0.10467273 0.68376661
0.21802282 0.20790880 0.49678715
0.65854913 0.22887595 0.32614070
0.70280819 0.30757001 0.55471335
0.14882683 0.53477146 0.66115340
0.34640543 0.57339859 0.79639931
0.32289154 0.88041942 0.41293255
0.48530155 0.67477776 0.32365257
0.60986920 0.66566785 0.53539229
0.30679936 0.85466254 0.48132591
position of ions in cartesian coordinates (Angst):
4.71401040 2.14484030 4.94882780
5.58349320 4.50818490 4.01433060
3.28594720 3.56589210 6.74402370
3.68123620 5.85513360 5.37354610
3.36222610 2.17027790 5.86890590
6.02837080 2.99169930 4.44470840
2.96049160 5.17092680 6.68693400
5.06908840 5.99097340 4.50666500
3.42125720 1.04672730 6.83766610
2.18022820 2.07908800 4.96787150
6.58549130 2.28875950 3.26140700
7.02808190 3.07570010 5.54713350
1.48826830 5.34771460 6.61153400
3.46405430 5.73398590 7.96399310
3.22891540 8.80419420 4.12932550
4.85301550 6.74777760 3.23652570
6.09869200 6.65667850 5.35392290
3.06799360 8.54662540 4.81325910
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 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 : 624
total energy-change (2. order) : 0.3749552E+03 (-0.1428455E+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 = 1083.42944122
-Hartree energ DENC = -2874.11934567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11015923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01726675
eigenvalues EBANDS = -267.20713503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.95520448 eV
energy without entropy = 374.93793773 energy(sigma->0) = 374.94944890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3728923E+03 (-0.3603707E+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 = 1083.42944122
-Hartree energ DENC = -2874.11934567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11015923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00460169
eigenvalues EBANDS = -640.08676996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.06290450 eV
energy without entropy = 2.05830281 energy(sigma->0) = 2.06137060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9885732E+02 (-0.9853148E+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 = 1083.42944122
-Hartree energ DENC = -2874.11934567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11015923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01446246
eigenvalues EBANDS = -738.95394952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.79441430 eV
energy without entropy = -96.80887675 energy(sigma->0) = -96.79923512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4443428E+01 (-0.4433971E+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 = 1083.42944122
-Hartree energ DENC = -2874.11934567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11015923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01851478
eigenvalues EBANDS = -743.40142940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23784186 eV
energy without entropy = -101.25635664 energy(sigma->0) = -101.24401345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8746743E-01 (-0.8742570E-01)
number of electron 49.9999941 magnetization
augmentation part 2.7022515 magnetization
Broyden mixing:
rms(total) = 0.22754E+01 rms(broyden)= 0.22745E+01
rms(prec ) = 0.27783E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -2874.11934567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11015923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01819933
eigenvalues EBANDS = -743.48858138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32530929 eV
energy without entropy = -101.34350862 energy(sigma->0) = -101.33137573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8682289E+01 (-0.3084636E+01)
number of electron 49.9999947 magnetization
augmentation part 2.1344249 magnetization
Broyden mixing:
rms(total) = 0.11940E+01 rms(broyden)= 0.11936E+01
rms(prec ) = 0.13264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
1.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -2976.15236737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94797851
PAW double counting = 3164.01367446 -3102.40907414
entropy T*S EENTRO = 0.01689966
eigenvalues EBANDS = -638.12472388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64302036 eV
energy without entropy = -92.65992001 energy(sigma->0) = -92.64865357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8748305E+00 (-0.1721099E+00)
number of electron 49.9999948 magnetization
augmentation part 2.0477021 magnetization
Broyden mixing:
rms(total) = 0.47925E+00 rms(broyden)= 0.47918E+00
rms(prec ) = 0.58302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1118 1.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3002.73941038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14142195
PAW double counting = 4895.84120434 -4834.36668201
entropy T*S EENTRO = 0.01514390
eigenvalues EBANDS = -612.72446010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76818990 eV
energy without entropy = -91.78333380 energy(sigma->0) = -91.77323787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3749424E+00 (-0.5400627E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0662921 magnetization
Broyden mixing:
rms(total) = 0.16411E+00 rms(broyden)= 0.16410E+00
rms(prec ) = 0.22314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.1959 1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3018.39666487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44208328
PAW double counting = 5666.60893518 -5605.14679639
entropy T*S EENTRO = 0.01411394
eigenvalues EBANDS = -597.97951108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39324753 eV
energy without entropy = -91.40736147 energy(sigma->0) = -91.39795218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8227532E-01 (-0.1310208E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0689810 magnetization
Broyden mixing:
rms(total) = 0.42453E-01 rms(broyden)= 0.42432E-01
rms(prec ) = 0.85780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5763
2.4324 1.0984 1.0984 1.6760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3034.18847848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44448057
PAW double counting = 5971.63898178 -5910.22936637
entropy T*S EENTRO = 0.01409868
eigenvalues EBANDS = -583.05528080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31097221 eV
energy without entropy = -91.32507089 energy(sigma->0) = -91.31567177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8726830E-02 (-0.4463997E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0582714 magnetization
Broyden mixing:
rms(total) = 0.30248E-01 rms(broyden)= 0.30236E-01
rms(prec ) = 0.53446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6570
2.4989 2.4989 0.9527 1.1671 1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3044.06836624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83111072
PAW double counting = 5985.32492014 -5923.93096343
entropy T*S EENTRO = 0.01433355
eigenvalues EBANDS = -573.53787253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30224538 eV
energy without entropy = -91.31657893 energy(sigma->0) = -91.30702323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4564196E-02 (-0.1362957E-02)
number of electron 49.9999949 magnetization
augmentation part 2.0658979 magnetization
Broyden mixing:
rms(total) = 0.15068E-01 rms(broyden)= 0.15060E-01
rms(prec ) = 0.30136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6585
2.7967 1.9515 1.9515 0.9428 1.1543 1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3045.41298412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73709268
PAW double counting = 5900.80766640 -5839.36480547
entropy T*S EENTRO = 0.01426813
eigenvalues EBANDS = -572.15263961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30680957 eV
energy without entropy = -91.32107770 energy(sigma->0) = -91.31156562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2874509E-02 (-0.2707175E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0659389 magnetization
Broyden mixing:
rms(total) = 0.11160E-01 rms(broyden)= 0.11159E-01
rms(prec ) = 0.19419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8039
3.7107 2.5265 2.0924 1.1589 1.1589 0.9484 1.0312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3048.38011228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83824446
PAW double counting = 5920.57253043 -5859.12823468
entropy T*S EENTRO = 0.01425732
eigenvalues EBANDS = -569.29096174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30968408 eV
energy without entropy = -91.32394140 energy(sigma->0) = -91.31443652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.3985520E-02 (-0.2064948E-03)
number of electron 49.9999949 magnetization
augmentation part 2.0626956 magnetization
Broyden mixing:
rms(total) = 0.46931E-02 rms(broyden)= 0.46879E-02
rms(prec ) = 0.88970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8529
4.2881 2.5052 2.2143 1.5064 0.9572 1.0441 1.1539 1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3050.21786624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86482484
PAW double counting = 5924.85067499 -5863.40884780
entropy T*S EENTRO = 0.01428088
eigenvalues EBANDS = -567.48132867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31366960 eV
energy without entropy = -91.32795048 energy(sigma->0) = -91.31842990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3368932E-02 (-0.6480016E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0636740 magnetization
Broyden mixing:
rms(total) = 0.26683E-02 rms(broyden)= 0.26666E-02
rms(prec ) = 0.48971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9539
5.6227 2.6795 2.4247 1.6060 0.9152 1.0719 1.0719 1.0965 1.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3050.56184070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85692764
PAW double counting = 5925.81197857 -5864.36845661
entropy T*S EENTRO = 0.01426993
eigenvalues EBANDS = -567.13450976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31703853 eV
energy without entropy = -91.33130846 energy(sigma->0) = -91.32179518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1381371E-02 (-0.1782027E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0629333 magnetization
Broyden mixing:
rms(total) = 0.27558E-02 rms(broyden)= 0.27551E-02
rms(prec ) = 0.40389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9392
5.9685 2.7030 2.2833 1.9158 0.9587 0.9587 1.1294 1.1294 1.1724 1.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3050.83463352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86519618
PAW double counting = 5929.29780621 -5867.85718219
entropy T*S EENTRO = 0.01427393
eigenvalues EBANDS = -566.86847292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31841991 eV
energy without entropy = -91.33269384 energy(sigma->0) = -91.32317788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1112616E-02 (-0.2179614E-04)
number of electron 49.9999949 magnetization
augmentation part 2.0636446 magnetization
Broyden mixing:
rms(total) = 0.13945E-02 rms(broyden)= 0.13928E-02
rms(prec ) = 0.21915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0195
6.8954 3.2300 2.5103 2.0347 1.3570 1.1503 1.1503 0.9469 0.9469 0.9965
0.9965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3050.67528234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85192918
PAW double counting = 5922.81826902 -5861.37500567
entropy T*S EENTRO = 0.01426759
eigenvalues EBANDS = -567.01830272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31953252 eV
energy without entropy = -91.33380012 energy(sigma->0) = -91.32428839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.4143167E-03 (-0.3633715E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0636764 magnetization
Broyden mixing:
rms(total) = 0.13266E-02 rms(broyden)= 0.13265E-02
rms(prec ) = 0.17494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9760
7.0228 3.2784 2.4296 2.2496 1.5282 1.0668 1.0668 1.1302 1.1302 0.9643
0.9643 0.8811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3050.67731869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85165012
PAW double counting = 5923.36310589 -5861.92011671
entropy T*S EENTRO = 0.01426403
eigenvalues EBANDS = -567.01612390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31994684 eV
energy without entropy = -91.33421087 energy(sigma->0) = -91.32470152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1910141E-03 (-0.4723456E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0636722 magnetization
Broyden mixing:
rms(total) = 0.10259E-02 rms(broyden)= 0.10252E-02
rms(prec ) = 0.13223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0362
7.2468 3.9675 2.5146 2.5146 1.7797 1.1596 1.1596 1.1020 1.1020 0.9418
0.9418 1.0203 1.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3050.64695612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85038628
PAW double counting = 5923.14270492 -5861.69953775
entropy T*S EENTRO = 0.01426462
eigenvalues EBANDS = -567.04559223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32013785 eV
energy without entropy = -91.33440248 energy(sigma->0) = -91.32489273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1065353E-03 (-0.1336568E-05)
number of electron 49.9999949 magnetization
augmentation part 2.0635030 magnetization
Broyden mixing:
rms(total) = 0.36184E-03 rms(broyden)= 0.36159E-03
rms(prec ) = 0.48999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0259
7.5807 4.3468 2.6768 2.3745 1.9140 1.0384 1.0384 1.1715 1.1715 1.1305
1.1305 0.9391 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3050.65983112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85157571
PAW double counting = 5923.85363844 -5862.41083109
entropy T*S EENTRO = 0.01426644
eigenvalues EBANDS = -567.03365518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32024439 eV
energy without entropy = -91.33451083 energy(sigma->0) = -91.32499987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2445198E-04 (-0.8539000E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0633987 magnetization
Broyden mixing:
rms(total) = 0.19436E-03 rms(broyden)= 0.19387E-03
rms(prec ) = 0.27979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0272
7.7774 4.6220 2.7007 2.5985 1.8322 0.9863 0.9863 1.4195 1.2078 1.2078
1.1584 1.1584 0.9226 0.9226 0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3050.67498922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85259322
PAW double counting = 5924.18759561 -5862.74493818
entropy T*S EENTRO = 0.01426657
eigenvalues EBANDS = -567.01938925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32026884 eV
energy without entropy = -91.33453541 energy(sigma->0) = -91.32502436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.2414621E-04 (-0.2789738E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0633921 magnetization
Broyden mixing:
rms(total) = 0.15074E-03 rms(broyden)= 0.15070E-03
rms(prec ) = 0.20218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0516
7.9434 4.9327 2.9594 2.6613 1.9699 1.9699 1.0210 1.0210 1.2040 1.2040
1.1378 1.1378 0.9255 0.9255 0.9062 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3050.66751435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85223054
PAW double counting = 5923.97447889 -5862.53181710
entropy T*S EENTRO = 0.01426623
eigenvalues EBANDS = -567.02652961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32029299 eV
energy without entropy = -91.33455922 energy(sigma->0) = -91.32504840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.6075825E-05 (-0.1233439E-06)
number of electron 49.9999949 magnetization
augmentation part 2.0633921 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1083.42944122
-Hartree energ DENC = -3050.66652794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85217459
PAW double counting = 5923.98220345 -5862.53951338
entropy T*S EENTRO = 0.01426580
eigenvalues EBANDS = -567.02749398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32029906 eV
energy without entropy = -91.33456486 energy(sigma->0) = -91.32505433
--------------------------------------------------------------------------------------------------------
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 -79.6791 2 -79.7047 3 -79.6893 4 -79.8296 5 -93.1155
6 -93.1172 7 -93.1624 8 -93.1849 9 -39.6700 10 -39.6585
11 -39.6896 12 -39.6296 13 -39.6945 14 -39.6867 15 -40.4306
16 -39.6294 17 -39.6963 18 -40.4401
E-fermi : -5.7276 XC(G=0): -2.5973 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3545 2.00000
2 -23.8459 2.00000
3 -23.7829 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
13.678 -16.760 -0.041 -0.021 0.003 0.052 0.026 -0.003
-16.760 20.565 0.052 0.027 -0.003 -0.066 -0.034 0.004
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0.003 -0.003 -0.037 0.066 -10.340 0.049 -0.088 12.782
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total augmentation occupancy for first ion, spin component: 1
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0.145 0.133 2.268 -0.029 0.072 0.279 -0.018 0.050
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------------------------ 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 79.60142 1255.05188 -251.22598 -79.86637 -62.15708 -734.42936
Hartree 787.89936 1704.07650 558.69078 -58.83488 -41.75818 -474.42577
E(xc) -204.67868 -204.07959 -204.74558 -0.05556 -0.10191 -0.62152
Local -1447.90921 -3519.46821 -892.53591 137.51550 100.11733 1184.31545
n-local 15.25041 14.14427 15.02069 0.19096 0.44493 0.12410
augment 7.63510 7.03726 7.88812 0.03153 0.03900 0.81094
Kinetic 752.13620 733.71153 755.88883 0.64826 3.29470 24.39855
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5323448 -1.9932894 -3.4859959 -0.3705447 -0.1212108 0.1723848
in kB -4.0572654 -3.1936031 -5.5851835 -0.5936783 -0.1942013 0.2761911
external PRESSURE = -4.2786840 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.190E+03 0.583E+02 0.364E+02 -.206E+03 -.669E+02 -.941E+00 0.167E+02 0.851E+01 0.728E-04 -.131E-03 0.695E-04
-.117E+03 -.405E+02 0.168E+03 0.118E+03 0.418E+02 -.187E+03 -.865E+00 -.112E+01 0.187E+02 0.258E-03 0.210E-03 -.360E-03
0.714E+02 0.538E+02 -.189E+03 -.665E+02 -.586E+02 0.207E+03 -.488E+01 0.460E+01 -.184E+02 -.134E-03 -.172E-04 0.404E-03
0.974E+02 -.159E+03 0.218E+02 -.111E+03 0.169E+03 -.304E+02 0.130E+02 -.102E+02 0.874E+01 0.108E-03 0.131E-03 0.127E-03
0.114E+03 0.142E+03 -.283E+02 -.116E+03 -.144E+03 0.283E+02 0.213E+01 0.231E+01 0.165E+00 -.307E-04 0.152E-03 0.214E-03
-.170E+03 0.784E+02 0.417E+02 0.174E+03 -.793E+02 -.415E+02 -.321E+01 0.761E+00 -.205E+00 -.124E-04 0.864E-04 -.408E-04
0.111E+03 -.929E+02 -.127E+03 -.113E+03 0.935E+02 0.130E+03 0.210E+01 -.688E+00 -.307E+01 -.342E-04 -.299E-03 0.314E-03
-.812E+02 -.153E+03 0.578E+02 0.836E+02 0.156E+03 -.586E+02 -.221E+01 -.271E+01 0.502E+00 0.233E-03 -.573E-05 -.156E-03
0.764E+01 0.401E+02 -.334E+02 -.751E+01 -.425E+02 0.354E+02 -.136E+00 0.242E+01 -.210E+01 -.258E-04 -.257E-04 0.202E-04
0.460E+02 0.173E+02 0.245E+02 -.485E+02 -.175E+02 -.264E+02 0.250E+01 0.202E+00 0.192E+01 -.183E-04 -.450E-05 0.227E-04
-.300E+02 0.259E+02 0.390E+02 0.312E+02 -.274E+02 -.416E+02 -.121E+01 0.153E+01 0.256E+01 0.162E-04 -.128E-04 -.378E-04
-.461E+02 0.696E+01 -.279E+02 0.483E+02 -.680E+01 0.302E+02 -.212E+01 -.174E+00 -.232E+01 0.262E-04 0.180E-04 0.297E-04
0.514E+02 -.137E+02 -.991E+01 -.546E+02 0.142E+02 0.960E+01 0.318E+01 -.353E+00 0.117E+00 -.131E-04 -.149E-04 0.563E-04
-.401E+01 -.242E+02 -.488E+02 0.521E+01 0.256E+02 0.516E+02 -.106E+01 -.118E+01 -.279E+01 -.650E-05 0.623E-05 0.329E-04
0.526E+01 -.122E+02 0.289E+02 -.416E+01 0.140E+02 -.336E+02 -.108E+01 -.174E+01 0.466E+01 0.309E-04 -.117E-05 0.443E-04
-.129E+01 -.315E+02 0.433E+02 0.721E+00 0.331E+02 -.458E+02 0.415E+00 -.158E+01 0.272E+01 0.317E-04 0.262E-04 -.273E-04
-.396E+02 -.322E+02 -.192E+02 0.418E+02 0.335E+02 0.210E+02 -.218E+01 -.143E+01 -.178E+01 -.847E-05 0.517E-05 -.622E-05
0.159E+02 -.360E+01 -.129E+02 -.170E+02 0.183E+01 0.176E+02 0.111E+01 0.177E+01 -.464E+01 0.423E-04 0.269E-04 -.470E-05
-----------------------------------------------------------------------------------------------
-.461E+01 -.921E+01 -.133E+02 -.462E-13 -.704E-13 0.121E-12 0.460E+01 0.920E+01 0.133E+02 0.536E-03 0.150E-03 0.702E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71401 2.14484 4.94883 0.170205 -0.081586 -0.084569
5.58349 4.50818 4.01433 0.079216 0.114364 0.011898
3.28595 3.56589 6.74402 0.057756 -0.264425 -0.068376
3.68124 5.85513 5.37355 -0.176424 0.068073 0.126647
3.36223 2.17028 5.86891 -0.111124 0.076564 0.159892
6.02837 2.99170 4.44471 0.001423 -0.132512 0.054548
2.96049 5.17093 6.68693 -0.094021 -0.076102 0.111197
5.06909 5.99097 4.50666 0.167274 0.020701 -0.361731
3.42126 1.04673 6.83767 -0.012552 -0.017077 -0.006886
2.18023 2.07909 4.96787 -0.014625 -0.015101 0.004895
6.58549 2.28876 3.26141 -0.026134 0.051956 -0.018811
7.02808 3.07570 5.54713 -0.001503 -0.016805 0.026366
1.48827 5.34771 6.61153 -0.027952 0.120110 -0.192669
3.46405 5.73399 7.96399 0.147257 0.146197 -0.039899
3.22892 8.80419 4.12933 0.012252 0.079645 -0.084656
4.85302 6.74778 3.23653 -0.155006 -0.011937 0.247872
6.09869 6.65668 5.35392 0.020895 -0.057990 0.034879
3.06799 8.54663 4.81326 -0.036935 -0.004076 0.079405
-----------------------------------------------------------------------------------
total drift: -0.009887 -0.014088 -0.004099
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3202990621 eV
energy without entropy= -91.3345648600 energy(sigma->0) = -91.32505433
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.219
2 1.236 2.976 0.005 4.217
3 1.237 2.974 0.005 4.215
4 1.235 2.974 0.005 4.214
5 0.673 0.958 0.307 1.938
6 0.672 0.960 0.309 1.940
7 0.673 0.960 0.308 1.940
8 0.671 0.954 0.305 1.930
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.526
User time (sec): 157.646
System time (sec): 0.880
Elapsed time (sec): 158.710
Maximum memory used (kb): 890148.
Average memory used (kb): N/A
Minor page faults: 165722
Major page faults: 0
Voluntary context switches: 2105