./iterations/neb0_image08_iter152_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:34:38
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 0.228 0.493- 6 1.64 5 1.64
2 0.584 0.460 0.409- 8 1.64 6 1.64
3 0.319 0.349 0.679- 5 1.65 7 1.65
4 0.377 0.573 0.542- 7 1.64 8 1.65
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.610 0.302 0.449- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.674- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.511 0.601 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.328 0.095 0.657- 5 1.49
10 0.218 0.224 0.479- 5 1.49
11 0.663 0.231 0.330- 6 1.48
12 0.706 0.296 0.563- 6 1.49
13 0.158 0.548 0.659- 7 1.49
14 0.364 0.568 0.796- 7 1.49
15 0.322 0.886 0.456- 18 0.75
16 0.464 0.672 0.330- 8 1.48
17 0.607 0.681 0.531- 8 1.49
18 0.276 0.826 0.456- 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)
0.471160210 0.227606920 0.493204080
0.583900120 0.459908960 0.409139520
0.319082170 0.348777790 0.679422360
0.376927270 0.572571810 0.541701060
0.330365490 0.220427440 0.576946700
0.609874230 0.302424870 0.448926840
0.301442790 0.512444190 0.673818300
0.511135990 0.601260140 0.450955770
0.328359480 0.094887730 0.657143580
0.217789890 0.223922280 0.479314210
0.662655990 0.230825800 0.330079810
0.705909650 0.295585900 0.562639010
0.157985260 0.547918220 0.658832500
0.364082750 0.568421080 0.796282270
0.322335340 0.885662800 0.455506950
0.463826840 0.672125280 0.330038570
0.607283330 0.681407110 0.531132980
0.275969440 0.826339590 0.455973310
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)
0.47116021 0.22760692 0.49320408
0.58390012 0.45990896 0.40913952
0.31908217 0.34877779 0.67942236
0.37692727 0.57257181 0.54170106
0.33036549 0.22042744 0.57694670
0.60987423 0.30242487 0.44892684
0.30144279 0.51244419 0.67381830
0.51113599 0.60126014 0.45095577
0.32835948 0.09488773 0.65714358
0.21778989 0.22392228 0.47931421
0.66265599 0.23082580 0.33007981
0.70590965 0.29558590 0.56263901
0.15798526 0.54791822 0.65883250
0.36408275 0.56842108 0.79628227
0.32233534 0.88566280 0.45550695
0.46382684 0.67212528 0.33003857
0.60728333 0.68140711 0.53113298
0.27596944 0.82633959 0.45597331
position of ions in cartesian coordinates (Angst):
4.71160210 2.27606920 4.93204080
5.83900120 4.59908960 4.09139520
3.19082170 3.48777790 6.79422360
3.76927270 5.72571810 5.41701060
3.30365490 2.20427440 5.76946700
6.09874230 3.02424870 4.48926840
3.01442790 5.12444190 6.73818300
5.11135990 6.01260140 4.50955770
3.28359480 0.94887730 6.57143580
2.17789890 2.23922280 4.79314210
6.62655990 2.30825800 3.30079810
7.05909650 2.95585900 5.62639010
1.57985260 5.47918220 6.58832500
3.64082750 5.68421080 7.96282270
3.22335340 8.85662800 4.55506950
4.63826840 6.72125280 3.30038570
6.07283330 6.81407110 5.31132980
2.75969440 8.26339590 4.55973310
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3746899E+03 (-0.1428215E+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 = 1079.89088952
-Hartree energ DENC = -2870.68656765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10647982
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00698934
eigenvalues EBANDS = -267.35273887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.68987015 eV
energy without entropy = 374.68288081 energy(sigma->0) = 374.68754037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3709065E+03 (-0.3587832E+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 = 1079.89088952
-Hartree energ DENC = -2870.68656765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10647982
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147172
eigenvalues EBANDS = -638.25368586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.78340553 eV
energy without entropy = 3.78193381 energy(sigma->0) = 3.78291496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1004776E+03 (-0.1001681E+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 = 1079.89088952
-Hartree energ DENC = -2870.68656765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10647982
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01466580
eigenvalues EBANDS = -738.74451896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69423349 eV
energy without entropy = -96.70889928 energy(sigma->0) = -96.69912208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4561281E+01 (-0.4548567E+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 = 1079.89088952
-Hartree energ DENC = -2870.68656765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10647982
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01871496
eigenvalues EBANDS = -743.30984904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25551440 eV
energy without entropy = -101.27422936 energy(sigma->0) = -101.26175272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8953904E-01 (-0.8948966E-01)
number of electron 50.0000136 magnetization
augmentation part 2.7042611 magnetization
Broyden mixing:
rms(total) = 0.22761E+01 rms(broyden)= 0.22752E+01
rms(prec ) = 0.27794E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -2870.68656765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10647982
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01831923
eigenvalues EBANDS = -743.39899234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34505343 eV
energy without entropy = -101.36337267 energy(sigma->0) = -101.35115984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8701881E+01 (-0.3097089E+01)
number of electron 50.0000114 magnetization
augmentation part 2.1369256 magnetization
Broyden mixing:
rms(total) = 0.11905E+01 rms(broyden)= 0.11902E+01
rms(prec ) = 0.13231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
1.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -2972.98555550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94951875
PAW double counting = 3164.19626333 -3102.59654954
entropy T*S EENTRO = 0.02050398
eigenvalues EBANDS = -637.75339391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64317218 eV
energy without entropy = -92.66367615 energy(sigma->0) = -92.65000683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8679032E+00 (-0.1762391E+00)
number of electron 50.0000113 magnetization
augmentation part 2.0492623 magnetization
Broyden mixing:
rms(total) = 0.47985E+00 rms(broyden)= 0.47979E+00
rms(prec ) = 0.58353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
1.1198 1.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -2999.85786697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15030834
PAW double counting = 4893.86361970 -4832.39684176
entropy T*S EENTRO = 0.01752938
eigenvalues EBANDS = -612.07805842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77526902 eV
energy without entropy = -91.79279840 energy(sigma->0) = -91.78111214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3766436E+00 (-0.5458765E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0690612 magnetization
Broyden mixing:
rms(total) = 0.16234E+00 rms(broyden)= 0.16233E+00
rms(prec ) = 0.22145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1944 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -3015.40072649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44442275
PAW double counting = 5663.93179312 -5602.47704918
entropy T*S EENTRO = 0.01524112
eigenvalues EBANDS = -597.43834744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39862541 eV
energy without entropy = -91.41386653 energy(sigma->0) = -91.40370578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8175095E-01 (-0.1315552E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0708165 magnetization
Broyden mixing:
rms(total) = 0.42172E-01 rms(broyden)= 0.42151E-01
rms(prec ) = 0.84935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
2.4423 1.0965 1.0965 1.6960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -3031.18134185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45057495
PAW double counting = 5969.81105155 -5908.41121226
entropy T*S EENTRO = 0.01510980
eigenvalues EBANDS = -582.52709736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31687446 eV
energy without entropy = -91.33198426 energy(sigma->0) = -91.32191106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8314187E-02 (-0.4409552E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0605585 magnetization
Broyden mixing:
rms(total) = 0.29711E-01 rms(broyden)= 0.29699E-01
rms(prec ) = 0.52320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
2.4854 2.4854 0.9548 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -3041.09632275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83922481
PAW double counting = 5982.70435531 -5921.31863202
entropy T*S EENTRO = 0.01559622
eigenvalues EBANDS = -572.97882255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30856027 eV
energy without entropy = -91.32415649 energy(sigma->0) = -91.31375901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4618177E-02 (-0.1214069E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0673436 magnetization
Broyden mixing:
rms(total) = 0.13728E-01 rms(broyden)= 0.13720E-01
rms(prec ) = 0.29210E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
2.7993 1.9182 1.9182 0.9565 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -3042.29950519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74800954
PAW double counting = 5902.79034246 -5841.35819154
entropy T*S EENTRO = 0.01553286
eigenvalues EBANDS = -571.73540729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31317845 eV
energy without entropy = -91.32871131 energy(sigma->0) = -91.31835607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3003386E-02 (-0.2738960E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0677762 magnetization
Broyden mixing:
rms(total) = 0.10579E-01 rms(broyden)= 0.10578E-01
rms(prec ) = 0.18980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7547
3.4835 2.5079 2.0400 1.1477 1.1477 0.9780 0.9780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -3045.20894031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84522890
PAW double counting = 5920.70380438 -5859.26915916
entropy T*S EENTRO = 0.01548987
eigenvalues EBANDS = -568.92864623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31618183 eV
energy without entropy = -91.33167170 energy(sigma->0) = -91.32134512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3376443E-02 (-0.1292354E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0658446 magnetization
Broyden mixing:
rms(total) = 0.44429E-02 rms(broyden)= 0.44405E-02
rms(prec ) = 0.91240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8232
4.1257 2.4838 2.2012 0.9499 1.3450 1.1208 1.1794 1.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -3046.79612448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86033488
PAW double counting = 5920.09657692 -5858.66217831
entropy T*S EENTRO = 0.01555090
eigenvalues EBANDS = -567.35975890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31955828 eV
energy without entropy = -91.33510918 energy(sigma->0) = -91.32474191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3377637E-02 (-0.7442782E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0652620 magnetization
Broyden mixing:
rms(total) = 0.34961E-02 rms(broyden)= 0.34934E-02
rms(prec ) = 0.58080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8909
5.3576 2.6657 2.2927 1.4590 0.9256 1.0947 1.0947 1.0640 1.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -3047.43746204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86593647
PAW double counting = 5925.55787794 -5864.12492871
entropy T*S EENTRO = 0.01560925
eigenvalues EBANDS = -566.72600954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32293591 eV
energy without entropy = -91.33854517 energy(sigma->0) = -91.32813900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1275910E-02 (-0.1649138E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0647158 magnetization
Broyden mixing:
rms(total) = 0.34927E-02 rms(broyden)= 0.34922E-02
rms(prec ) = 0.49737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9515
5.9960 2.7479 2.3270 1.9207 0.9503 0.9503 1.1222 1.1222 1.1891 1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -3047.64475594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87092248
PAW double counting = 5927.77213927 -5866.34075008
entropy T*S EENTRO = 0.01559173
eigenvalues EBANDS = -566.52340000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32421182 eV
energy without entropy = -91.33980355 energy(sigma->0) = -91.32940907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1464386E-02 (-0.3949247E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0657876 magnetization
Broyden mixing:
rms(total) = 0.20957E-02 rms(broyden)= 0.20929E-02
rms(prec ) = 0.29591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0062
6.8525 3.1903 2.5329 1.9668 1.1617 1.1617 1.2399 0.9563 0.9563 1.0250
1.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -3047.53055351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85851074
PAW double counting = 5921.96365080 -5860.52973281
entropy T*S EENTRO = 0.01554680
eigenvalues EBANDS = -566.62913896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32567621 eV
energy without entropy = -91.34122301 energy(sigma->0) = -91.33085848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3790302E-03 (-0.7032923E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0658825 magnetization
Broyden mixing:
rms(total) = 0.13022E-02 rms(broyden)= 0.13018E-02
rms(prec ) = 0.17382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9695
6.9578 3.3133 2.5692 2.1840 1.4907 1.0222 1.0222 1.1283 1.1283 0.9176
0.9499 0.9499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -3047.52462009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85755037
PAW double counting = 5922.52635162 -5861.09265311
entropy T*S EENTRO = 0.01556532
eigenvalues EBANDS = -566.63429007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32605524 eV
energy without entropy = -91.34162056 energy(sigma->0) = -91.33124368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.2439797E-03 (-0.4188914E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0658587 magnetization
Broyden mixing:
rms(total) = 0.10919E-02 rms(broyden)= 0.10915E-02
rms(prec ) = 0.13490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0161
7.1870 3.9446 2.5432 2.5432 1.7678 1.1635 1.1635 1.0808 1.0808 0.9136
0.9136 0.9538 0.9538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -3047.49033291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85562833
PAW double counting = 5921.70877444 -5860.27483406
entropy T*S EENTRO = 0.01557291
eigenvalues EBANDS = -566.66714864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32629922 eV
energy without entropy = -91.34187213 energy(sigma->0) = -91.33149019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1028174E-03 (-0.1509531E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0656342 magnetization
Broyden mixing:
rms(total) = 0.53862E-03 rms(broyden)= 0.53840E-03
rms(prec ) = 0.70179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0239
7.5805 4.3093 2.7658 2.3875 1.8748 0.9567 0.9957 0.9957 1.1078 1.1078
1.1319 1.1319 0.9945 0.9945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -3047.50549057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85696590
PAW double counting = 5922.93391641 -5861.50052114
entropy T*S EENTRO = 0.01557564
eigenvalues EBANDS = -566.65288898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32640204 eV
energy without entropy = -91.34197767 energy(sigma->0) = -91.33159392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2970941E-04 (-0.6208562E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0655220 magnetization
Broyden mixing:
rms(total) = 0.22786E-03 rms(broyden)= 0.22760E-03
rms(prec ) = 0.31760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9970
7.7187 4.4894 2.6105 2.5308 1.9363 1.0119 1.0119 1.1815 1.1815 1.3189
1.1315 1.1315 0.9095 0.9095 0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -3047.51344674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85773994
PAW double counting = 5923.18409301 -5861.75083303
entropy T*S EENTRO = 0.01556991
eigenvalues EBANDS = -566.64559555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32643175 eV
energy without entropy = -91.34200165 energy(sigma->0) = -91.33162172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1737236E-04 (-0.4475684E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0655428 magnetization
Broyden mixing:
rms(total) = 0.21707E-03 rms(broyden)= 0.21689E-03
rms(prec ) = 0.28133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0085
7.9054 4.8042 2.7564 2.7564 2.1144 1.8085 1.0010 1.0010 1.1294 1.1294
0.9072 0.9072 1.0155 1.0155 0.9427 0.9427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -3047.50748551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85745631
PAW double counting = 5923.04385071 -5861.61053230
entropy T*S EENTRO = 0.01556735
eigenvalues EBANDS = -566.65134640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32644912 eV
energy without entropy = -91.34201647 energy(sigma->0) = -91.33163824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.9372528E-05 (-0.1437046E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0655428 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.89088952
-Hartree energ DENC = -3047.50512293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85734173
PAW double counting = 5922.96088466 -5861.52754817
entropy T*S EENTRO = 0.01556732
eigenvalues EBANDS = -566.65362180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32645849 eV
energy without entropy = -91.34202581 energy(sigma->0) = -91.33164760
--------------------------------------------------------------------------------------------------------
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 -79.7052 2 -79.7256 3 -79.6959 4 -79.7036 5 -93.1472
6 -93.1333 7 -93.1351 8 -93.1565 9 -39.6967 10 -39.6408
11 -39.6586 12 -39.6060 13 -39.7005 14 -39.7230 15 -40.4154
16 -39.7394 17 -39.6880 18 -40.4253
E-fermi : -5.7155 XC(G=0): -2.5985 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.767 20.575 0.042 0.024 -0.001 -0.053 -0.031 0.001
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-0.019 0.024 0.013 -10.250 0.062 -0.017 12.662 -0.083
0.001 -0.001 -0.039 0.062 -10.356 0.053 -0.083 12.803
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total augmentation occupancy for first ion, spin component: 1
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-0.001 -0.000 0.053 -0.084 0.426 0.015 -0.024 0.081
------------------------ 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 199.05254 1185.71282 -304.87651 -23.07293 -48.74085 -729.59719
Hartree 879.62467 1645.28374 522.59486 -28.36107 -34.32612 -474.37935
E(xc) -204.54091 -204.04946 -204.91629 0.10363 -0.03910 -0.63755
Local -1655.00368 -3389.59407 -808.56291 55.93602 81.68202 1179.86180
n-local 14.68740 14.48689 15.02663 -0.70017 0.08699 1.28518
augment 7.60893 6.99615 8.01568 -0.04218 0.04763 0.73815
Kinetic 748.25390 730.66469 762.73357 -3.79867 1.35805 22.25762
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7840948 -2.9661917 -2.4519178 0.0646231 0.0686254 -0.4713466
in kB -4.4606135 -4.7523651 -3.9284071 0.1035377 0.1099501 -0.7551808
external PRESSURE = -4.3804619 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
-----------------------------------------------------------------------------------------------
-.309E+02 0.179E+03 0.634E+02 0.312E+02 -.193E+03 -.712E+02 -.416E+00 0.133E+02 0.780E+01 0.123E-03 0.174E-04 0.184E-03
-.151E+03 -.503E+02 0.149E+03 0.160E+03 0.532E+02 -.165E+03 -.905E+01 -.295E+01 0.159E+02 0.310E-03 0.254E-03 -.528E-03
0.878E+02 0.651E+02 -.196E+03 -.862E+02 -.718E+02 0.217E+03 -.165E+01 0.670E+01 -.207E+02 -.118E-03 -.679E-04 0.781E-03
0.875E+02 -.148E+03 0.191E+02 -.990E+02 0.154E+03 -.279E+02 0.116E+02 -.653E+01 0.863E+01 0.755E-05 0.274E-03 0.103E-03
0.116E+03 0.143E+03 -.828E+01 -.118E+03 -.145E+03 0.772E+01 0.255E+01 0.198E+01 0.527E+00 -.859E-03 0.280E-03 0.934E-03
-.164E+03 0.848E+02 0.382E+02 0.167E+03 -.868E+02 -.379E+02 -.316E+01 0.192E+01 -.315E+00 0.698E-03 0.108E-02 -.434E-03
0.104E+03 -.944E+02 -.136E+03 -.106E+03 0.963E+02 0.137E+03 0.132E+01 -.198E+01 -.172E+01 0.108E-03 -.375E-03 0.119E-03
-.677E+02 -.158E+03 0.649E+02 0.687E+02 0.161E+03 -.652E+02 -.104E+01 -.337E+01 0.588E+00 0.192E-03 -.488E-03 -.145E-03
0.104E+02 0.422E+02 -.271E+02 -.104E+02 -.448E+02 0.288E+02 0.489E-01 0.269E+01 -.171E+01 -.588E-04 -.675E-04 0.850E-04
0.447E+02 0.145E+02 0.288E+02 -.470E+02 -.144E+02 -.309E+02 0.238E+01 -.640E-01 0.207E+01 -.896E-04 -.459E-05 0.249E-04
-.288E+02 0.270E+02 0.391E+02 0.300E+02 -.285E+02 -.417E+02 -.114E+01 0.157E+01 0.257E+01 0.623E-04 0.647E-05 -.879E-04
-.442E+02 0.113E+02 -.294E+02 0.463E+02 -.114E+02 0.318E+02 -.203E+01 0.162E+00 -.240E+01 0.759E-04 0.517E-04 0.426E-04
0.505E+02 -.182E+02 -.890E+01 -.536E+02 0.190E+02 0.865E+01 0.309E+01 -.769E+00 0.350E+00 -.111E-04 -.678E-05 0.545E-04
-.794E+01 -.242E+02 -.486E+02 0.926E+01 0.254E+02 0.514E+02 -.136E+01 -.121E+01 -.263E+01 0.128E-04 0.151E-04 0.492E-04
-.300E+01 -.197E+02 0.747E+01 0.603E+01 0.237E+02 -.751E+01 -.308E+01 -.395E+01 0.373E-01 0.518E-05 -.399E-04 0.282E-04
0.611E+01 -.308E+02 0.439E+02 -.708E+01 0.324E+02 -.467E+02 0.108E+01 -.157E+01 0.264E+01 0.231E-04 0.189E-04 -.408E-04
-.366E+02 -.358E+02 -.177E+02 0.387E+02 0.376E+02 0.195E+02 -.205E+01 -.171E+01 -.172E+01 -.258E-04 -.290E-05 0.308E-06
0.264E+02 0.320E+01 0.777E+01 -.295E+02 -.709E+01 -.774E+01 0.310E+01 0.397E+01 -.290E-01 0.618E-04 0.295E-04 0.314E-04
-----------------------------------------------------------------------------------------------
-.143E+00 -.821E+01 -.986E+01 -.711E-13 -.329E-13 -.204E-13 0.155E+00 0.821E+01 0.986E+01 0.517E-03 0.976E-03 0.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71160 2.27607 4.93204 -0.088137 -0.094707 -0.022454
5.83900 4.59909 4.09140 -0.038465 -0.025373 -0.059263
3.19082 3.48778 6.79422 -0.072903 -0.010010 0.084777
3.76927 5.72572 5.41701 0.132572 0.057318 -0.160026
3.30365 2.20427 5.76947 -0.000893 -0.033765 -0.024548
6.09874 3.02425 4.48927 0.097260 -0.040096 0.001399
3.01443 5.12444 6.73818 0.014892 -0.046546 -0.036337
5.11136 6.01260 4.50956 -0.118199 -0.110797 0.220812
3.28359 0.94888 6.57144 0.026216 0.106233 0.000650
2.17790 2.23922 4.79314 0.006243 -0.000211 0.005607
6.62656 2.30826 3.30080 -0.006521 0.072554 -0.045894
7.05910 2.95586 5.62639 0.008763 0.050699 0.012108
1.57985 5.47918 6.58833 -0.043086 -0.016919 0.098081
3.64083 5.68421 7.96282 -0.053197 -0.004754 0.073911
3.22335 8.85663 4.55507 -0.063040 -0.014930 -0.002555
4.63827 6.72125 3.30039 0.115101 -0.028717 -0.137909
6.07283 6.81407 5.31133 0.050048 0.063037 -0.012490
2.75969 8.26340 4.55973 0.033345 0.076985 0.004133
-----------------------------------------------------------------------------------
total drift: 0.012604 0.003913 0.003813
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3264584916 eV
energy without entropy= -91.3420258106 energy(sigma->0) = -91.33164760
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.983 0.005 4.221
2 1.235 2.974 0.005 4.214
3 1.238 2.968 0.005 4.212
4 1.234 2.981 0.005 4.220
5 0.672 0.956 0.306 1.933
6 0.671 0.956 0.309 1.936
7 0.674 0.960 0.308 1.942
8 0.673 0.956 0.306 1.934
9 0.152 0.001 0.000 0.152
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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.525
User time (sec): 156.773
System time (sec): 0.752
Elapsed time (sec): 157.921
Maximum memory used (kb): 893936.
Average memory used (kb): N/A
Minor page faults: 88495
Major page faults: 0
Voluntary context switches: 4159