vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.06.16 21:13:49
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ti_sv 26Sep2005
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
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
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 C 08Apr2002
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 11.38, 22.75] = [ 36.24,144.96] Ry
Optimized for a Real-space Cutoff 1.27 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 11.376 12.277 0.53E-04 0.25E-04 0.25E-07
0 9 11.376 11.419 0.89E-04 0.67E-05 0.35E-07
1 8 11.376 4.010 0.13E-03 0.11E-03 0.29E-07
1 8 11.376 6.182 0.94E-04 0.19E-03 0.11E-06
2 8 11.376 47.177 0.13E-03 0.88E-03 0.24E-06
2 8 11.376 42.437 0.13E-03 0.86E-03 0.23E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 11.39, 22.77] = [ 36.31,145.25] Ry
Optimized for a Real-space Cutoff 1.10 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 11.387 20.381 0.22E-03 0.48E-03 0.18E-06
0 7 11.387 15.268 0.22E-03 0.52E-03 0.19E-06
1 7 11.387 5.964 0.22E-03 0.73E-03 0.24E-06
1 7 11.387 5.382 0.19E-03 0.60E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 11.31, 22.87] = [ 35.82,146.48] Ry
Optimized for a Real-space Cutoff 1.03 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 11.310 115.676 0.20E-03 0.90E-03 0.20E-06
0 7 11.310 87.132 0.20E-03 0.89E-03 0.19E-06
1 6 11.310 4.429 0.16E-03 0.28E-03 0.12E-06
1 6 11.310 2.733 0.12E-03 0.21E-03 0.99E-07
PAW_PBE Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0076 (will be added to EATOM!!)
POSCAR: (Ti6CO13)2 (Pm) ~ (COD #9007432)_1 (1 1
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 0.500 0.000 0.373- 13 1.85 21 1.95 22 1.95 23 1.95 24 1.95 10 2.97 10 2.97 4 3.47
3 3.47
2 0.500 0.000 0.644- 18 1.85 25 1.95 26 1.95 27 1.95 28 1.95 11 2.97 11 2.97 4 3.47
3 3.47
3 0.500 0.750 0.509- 13 1.96 18 1.96 31 1.96 32 1.96 16 2.00 14 2.00 4 2.97 4 2.97
10 3.47 1 3.47 11 3.47 2 3.47
4 0.500 0.250 0.509- 13 1.96 18 1.96 31 1.96 32 1.96 17 2.00 15 2.00 3 2.97 3 2.97
10 3.47 1 3.47 11 3.47 2 3.47
5 0.000 0.000 0.509- 20 1.96 29 1.96 16 1.96 17 1.96 14 1.96 15 1.96 12 2.97 12 2.97
6 0.000 0.750 0.360- 19 1.86 33 1.86 23 2.08 21 2.08 29 2.10 35 2.10 7 2.97 7 2.97
7 0.000 0.250 0.360- 19 1.86 33 1.86 24 2.08 22 2.08 29 2.10 35 2.10 6 2.97 6 2.97
8 0.000 0.750 0.658- 30 1.86 36 1.86 25 2.08 27 2.08 34 2.10 20 2.10 9 2.97 9 2.97
9 0.000 0.250 0.658- 30 1.86 36 1.86 26 2.08 28 2.08 34 2.10 20 2.10 8 2.97 8 2.97
10 0.500 0.500 0.373- 31 1.85 22 1.95 23 1.95 24 1.95 21 1.95 39 2.22 1 2.97 1 2.97
4 3.47 3 3.47
11 0.500 0.500 0.644- 32 1.85 26 1.95 27 1.95 28 1.95 25 1.95 40 2.22 2 2.97 2 2.97
4 3.47 3 3.47
12 0.000 0.500 0.509- 34 1.96 35 1.96 16 1.96 17 1.96 14 1.96 15 1.96 5 2.97 5 2.97
13 0.500 0.000 0.454- 1 1.85 3 1.96 4 1.96
14 0.805 0.750 0.509- 5 1.96 12 1.96 3 2.00
15 0.805 0.250 0.509- 5 1.96 12 1.96 4 2.00
16 0.195 0.750 0.509- 5 1.96 12 1.96 3 2.00
17 0.195 0.250 0.509- 5 1.96 12 1.96 4 2.00
18 0.500 0.000 0.564- 2 1.85 3 1.96 4 1.96
19 0.000 0.000 0.312- 6 1.86 7 1.86
20 0.000 0.000 0.594- 5 1.96 8 2.10 9 2.10
21 0.316 0.750 0.358- 1 1.95 10 1.95 6 2.08
22 0.316 0.250 0.358- 1 1.95 10 1.95 7 2.08
23 0.684 0.750 0.358- 1 1.95 10 1.95 6 2.08
24 0.684 0.250 0.358- 1 1.95 10 1.95 7 2.08
25 0.316 0.750 0.659- 2 1.95 11 1.95 8 2.08
26 0.316 0.250 0.659- 2 1.95 11 1.95 9 2.08
27 0.684 0.750 0.659- 2 1.95 11 1.95 8 2.08
28 0.684 0.250 0.659- 2 1.95 11 1.95 9 2.08
29 0.000 0.000 0.424- 5 1.96 6 2.10 7 2.10
30 0.000 0.000 0.706- 8 1.86 9 1.86
31 0.500 0.500 0.454- 10 1.85 4 1.96 3 1.96
32 0.500 0.500 0.564- 11 1.85 4 1.96 3 1.96
33 0.000 0.500 0.312- 6 1.86 7 1.86
34 0.000 0.500 0.594- 12 1.96 9 2.10 8 2.10
35 0.000 0.500 0.424- 12 1.96 7 2.10 6 2.10
36 0.000 0.500 0.706- 8 1.86 9 1.86
37 0.483 0.500 0.221- 39 1.30
38 0.500 0.500 0.796- 40 1.30
39 0.490 0.500 0.278- 37 1.30 10 2.22
40 0.500 0.500 0.740- 38 1.30 11 2.22
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.9484600000
B/A-ratio = 1.1035108247
C/A-ratio = 3.8881290284
Lattice vectors:
A1 = ( 0.0000000000, -5.9484600000, 0.0000000000)
A2 = ( -6.5641900000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, -23.1283800000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 903.0897
direct lattice vectors reciprocal lattice vectors
6.564190000 0.000000000 0.000000000 0.152341721 0.000000000 0.000000000
0.000000000 5.948460000 0.000000000 0.000000000 0.168110738 0.000000000
0.000000000 0.000000000 23.128380000 0.000000000 0.000000000 0.043236924
length of vectors
6.564190000 5.948460000 23.128380000 0.152341721 0.168110738 0.043236924
position of ions in fractional coordinates (direct lattice)
0.500000000 0.000000000 0.373472170
0.500000000 0.000000000 0.644185790
0.500000000 0.750000000 0.508828980
0.500000000 0.250000000 0.508828980
0.000000000 0.000000000 0.508828980
0.000000000 0.750000000 0.359913700
0.000000000 0.250000000 0.359913700
0.000000000 0.750000000 0.657744260
0.000000000 0.250000000 0.657744260
0.500000000 0.500000000 0.373472170
0.500000000 0.500000000 0.644185790
0.000000000 0.500000000 0.508828980
0.500000000 0.000000000 0.453517080
0.805113110 0.750000000 0.508828980
0.805113110 0.250000000 0.508828980
0.194886890 0.750000000 0.508828980
0.194886890 0.250000000 0.508828980
0.500000000 0.000000000 0.564140880
0.000000000 0.000000000 0.311774270
0.000000000 0.000000000 0.593586030
0.316169540 0.750000000 0.358393650
0.316169540 0.250000000 0.358393650
0.683830460 0.750000000 0.358393650
0.683830460 0.250000000 0.358393650
0.316169540 0.750000000 0.659264310
0.316169540 0.250000000 0.659264310
0.683830460 0.750000000 0.659264310
0.683830460 0.250000000 0.659264310
0.000000000 0.000000000 0.424071930
0.000000000 0.000000000 0.705883690
0.500000000 0.500000000 0.453517080
0.500000000 0.500000000 0.564140880
0.000000000 0.500000000 0.311774270
0.000000000 0.500000000 0.593586030
0.000000000 0.500000000 0.424071930
0.000000000 0.500000000 0.705883690
0.483489850 0.500000000 0.221350360
0.499848130 0.500000000 0.796379750
0.489683140 0.500000000 0.277530870
0.500000060 0.500000000 0.740171760
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
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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
0.500000 0.500000 0.000000 1.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.000000 0.333333 2.000000
0.000000 0.500000 0.333333 2.000000
0.500000 0.500000 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.076171 0.000000 0.000000 1.000000
0.000000 0.084055 0.000000 1.000000
0.076171 0.084055 0.000000 1.000000
0.000000 0.000000 0.014412 2.000000
0.076171 0.000000 0.014412 2.000000
0.000000 0.084055 0.014412 2.000000
0.076171 0.084055 0.014412 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 184
number of dos NEDOS = 301 number of ions NIONS = 40
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 414720
max r-space proj IRMAX = 4007 max aug-charges IRDMAX= 18026
dimension x,y,z NGX = 48 NGY = 48 NGZ = 180
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 360
support grid NGXF= 96 NGYF= 96 NGZF= 360
ions per type = 12 26 2
NGX,Y,Z is equivalent to a cutoff of 12.16, 13.41, 12.94 a.u.
NGXF,Y,Z is equivalent to a cutoff of 24.31, 26.83, 25.88 a.u.
SYSTEM = (Ti6CO13)2 (Pm) ~ (COD
POSCAR = (Ti6CO13)2 (Pm) ~ (COD #9007432)_1 (1 1
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 11.97 10.85 42.17*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 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 = -0.00025 -0.00025 -0.00025
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.985E-27a.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 = 47.88 16.00 12.01
Ionic Valenz
ZVAL = 12.00 6.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 308.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.14E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 22.58 152.36
Fermi-wavevector in a.u.,A,eV,Ry = 1.143795 2.161459 17.800046 1.308266
Thomas-Fermi vector in A = 2.280489
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 30
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 : 500.00
volume of cell : 903.09
direct lattice vectors reciprocal lattice vectors
6.564190000 0.000000000 0.000000000 0.152341721 0.000000000 0.000000000
0.000000000 5.948460000 0.000000000 0.000000000 0.168110738 0.000000000
0.000000000 0.000000000 23.128380000 0.000000000 0.000000000 0.043236924
length of vectors
6.564190000 5.948460000 23.128380000 0.152341721 0.168110738 0.043236924
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.07617086 0.00000000 0.00000000 0.083
0.00000000 0.08405537 0.00000000 0.083
0.07617086 0.08405537 0.00000000 0.083
0.00000000 0.00000000 0.01441231 0.167
0.07617086 0.00000000 0.01441231 0.167
0.00000000 0.08405537 0.01441231 0.167
0.07617086 0.08405537 0.01441231 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.50000000 0.00000000 0.00000000 0.083
0.00000000 0.50000000 0.00000000 0.083
0.50000000 0.50000000 0.00000000 0.083
0.00000000 0.00000000 0.33333333 0.167
0.50000000 0.00000000 0.33333333 0.167
0.00000000 0.50000000 0.33333333 0.167
0.50000000 0.50000000 0.33333333 0.167
position of ions in fractional coordinates (direct lattice)
0.50000000 0.00000000 0.37347217
0.50000000 0.00000000 0.64418579
0.50000000 0.75000000 0.50882898
0.50000000 0.25000000 0.50882898
0.00000000 0.00000000 0.50882898
0.00000000 0.75000000 0.35991370
0.00000000 0.25000000 0.35991370
0.00000000 0.75000000 0.65774426
0.00000000 0.25000000 0.65774426
0.50000000 0.50000000 0.37347217
0.50000000 0.50000000 0.64418579
0.00000000 0.50000000 0.50882898
0.50000000 0.00000000 0.45351708
0.80511311 0.75000000 0.50882898
0.80511311 0.25000000 0.50882898
0.19488689 0.75000000 0.50882898
0.19488689 0.25000000 0.50882898
0.50000000 0.00000000 0.56414088
0.00000000 0.00000000 0.31177427
0.00000000 0.00000000 0.59358603
0.31616954 0.75000000 0.35839365
0.31616954 0.25000000 0.35839365
0.68383046 0.75000000 0.35839365
0.68383046 0.25000000 0.35839365
0.31616954 0.75000000 0.65926431
0.31616954 0.25000000 0.65926431
0.68383046 0.75000000 0.65926431
0.68383046 0.25000000 0.65926431
0.00000000 0.00000000 0.42407193
0.00000000 0.00000000 0.70588369
0.50000000 0.50000000 0.45351708
0.50000000 0.50000000 0.56414088
0.00000000 0.50000000 0.31177427
0.00000000 0.50000000 0.59358603
0.00000000 0.50000000 0.42407193
0.00000000 0.50000000 0.70588369
0.48348985 0.50000000 0.22135036
0.49984813 0.50000000 0.79637975
0.48968314 0.50000000 0.27753087
0.50000006 0.50000000 0.74017176
position of ions in cartesian coordinates (Angst):
3.28209500 0.00000000 8.63780627
3.28209500 0.00000000 14.89897374
3.28209500 4.46134500 11.76839000
3.28209500 1.48711500 11.76839000
0.00000000 0.00000000 11.76839000
0.00000000 4.46134500 8.32422082
0.00000000 1.48711500 8.32422082
0.00000000 4.46134500 15.21255919
0.00000000 1.48711500 15.21255919
3.28209500 2.97423000 8.63780627
3.28209500 2.97423000 14.89897374
0.00000000 2.97423000 11.76839000
3.28209500 0.00000000 10.48911536
5.28491543 4.46134500 11.76839000
5.28491543 1.48711500 11.76839000
1.27927457 4.46134500 11.76839000
1.27927457 1.48711500 11.76839000
3.28209500 0.00000000 13.04766465
0.00000000 0.00000000 7.21083379
0.00000000 0.00000000 13.72868326
2.07539693 4.46134500 8.28906453
2.07539693 1.48711500 8.28906453
4.48879307 4.46134500 8.28906453
4.48879307 1.48711500 8.28906453
2.07539693 4.46134500 15.24771548
2.07539693 1.48711500 15.24771548
4.48879307 4.46134500 15.24771548
4.48879307 1.48711500 15.24771548
0.00000000 0.00000000 9.80809674
0.00000000 0.00000000 16.32594622
3.28209500 2.97423000 10.48911536
3.28209500 2.97423000 13.04766465
0.00000000 2.97423000 7.21083379
0.00000000 2.97423000 13.72868326
0.00000000 2.97423000 9.80809674
0.00000000 2.97423000 16.32594622
3.17371924 2.97423000 5.11947524
3.28109810 2.97423000 18.41897348
3.21437317 2.97423000 6.41883942
3.28209539 2.97423000 17.11897373
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 22907
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 22948
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 22914
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 22956
k-point 5 : 0.0000 0.0000 0.3333 plane waves: 22862
k-point 6 : 0.5000 0.0000 0.3333 plane waves: 22958
k-point 7 : 0.0000 0.5000 0.3333 plane waves: 22922
k-point 8 : 0.5000 0.5000 0.3333 plane waves: 22980
maximum and minimum number of plane-waves per node : 22980 22862
maximum number of plane-waves: 22980
maximum index in each direction:
IXMAX= 11 IYMAX= 10 IZMAX= 42
IXMIN= -12 IYMIN= -11 IZMIN= -42
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
NGX is ok and might be reduce to 48
NGY is ok and might be reduce to 48
NGZ is ok and might be reduce to 180
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 282881. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 14810. kBytes
fftplans : 29622. kBytes
grid : 69931. kBytes
one-center: 622. kBytes
wavefun : 137896. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 23 NGY = 21 NGZ = 85
(NGX = 96 NGY = 96 NGZ =360)
gives a total of 41055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 308.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 3856
Maximum index for augmentation-charges 4338 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.183
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
FEWALD: cpu time 0.0024: real time 0.0024
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.4604: real time 0.4613
SETDIJ: cpu time 0.0175: real time 0.0175
EDDAV: cpu time 6.6107: real time 6.7038
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 7.0914: real time 7.1854
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.4452261E+04 (-0.1521244E+05)
number of electron 308.0000000 magnetization
augmentation part 308.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127294.20466961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1483.89633100
PAW double counting = 24402.11278080 -24214.99836765
entropy T*S EENTRO = -0.01207916
eigenvalues EBANDS = -995.30773070
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4452.26089467 eV
energy without entropy = 4452.27297383 energy(sigma->0) = 4452.26492106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 7.0757: real time 7.1574
DOS: cpu time 0.0010: real time 0.0010
--------------------------------------------
LOOP: cpu time 7.0770: real time 7.1588
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.4041917E+04 (-0.3877601E+04)
number of electron 308.0000000 magnetization
augmentation part 308.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127294.20466961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1483.89633100
PAW double counting = 24402.11278080 -24214.99836765
entropy T*S EENTRO = 0.01678825
eigenvalues EBANDS = -5037.25394012
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 410.34355266 eV
energy without entropy = 410.32676441 energy(sigma->0) = 410.33795657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 7.4998: real time 7.5858
DOS: cpu time 0.0009: real time 0.0009
--------------------------------------------
LOOP: cpu time 7.5010: real time 7.5871
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.7834087E+03 (-0.7768095E+03)
number of electron 308.0000000 magnetization
augmentation part 308.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127294.20466961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1483.89633100
PAW double counting = 24402.11278080 -24214.99836765
entropy T*S EENTRO = 0.02584547
eigenvalues EBANDS = -5820.67166215
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.06511214 eV
energy without entropy = -373.09095761 energy(sigma->0) = -373.07372730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 8.6818: real time 8.7624
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 8.6830: real time 8.7636
eigenvalue-minimisations : 4576
total energy-change (2. order) :-0.7237547E+02 (-0.7223521E+02)
number of electron 308.0000000 magnetization
augmentation part 308.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127294.20466961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1483.89633100
PAW double counting = 24402.11278080 -24214.99836765
entropy T*S EENTRO = 0.02426993
eigenvalues EBANDS = -5893.04555361
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44057914 eV
energy without entropy = -445.46484907 energy(sigma->0) = -445.44866912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 8.9403: real time 9.0277
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.2731: real time 0.2783
MIXING: cpu time 0.0152: real time 0.0152
--------------------------------------------
LOOP: cpu time 9.2301: real time 9.3228
eigenvalue-minimisations : 4760
total energy-change (2. order) :-0.6740750E+01 (-0.6739401E+01)
number of electron 307.9999944 magnetization
augmentation part 61.3689205 magnetization
Broyden mixing:
rms(total) = 0.76873E+01 rms(broyden)= 0.76864E+01
rms(prec ) = 0.80648E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127294.20466961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1483.89633100
PAW double counting = 24402.11278080 -24214.99836765
entropy T*S EENTRO = 0.02429140
eigenvalues EBANDS = -5899.78632528
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.18132935 eV
energy without entropy = -452.20562075 energy(sigma->0) = -452.18942648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.4563: real time 0.4561
SETDIJ: cpu time 0.0177: real time 0.0177
EDDAV: cpu time 8.2094: real time 8.2939
DOS: cpu time 0.0013: real time 0.0013
CHARGE: cpu time 0.3071: real time 0.3119
MIXING: cpu time 0.0154: real time 0.0154
--------------------------------------------
LOOP: cpu time 9.0078: real time 9.0968
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.9932158E+02 (-0.7548949E+02)
number of electron 307.9999967 magnetization
augmentation part 63.2735942 magnetization
Broyden mixing:
rms(total) = 0.34838E+01 rms(broyden)= 0.34812E+01
rms(prec ) = 0.36649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7617
0.7617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127194.98446630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1497.30893078
PAW double counting = 27876.39966077 -27733.91083185
entropy T*S EENTRO = -0.01233679
eigenvalues EBANDS = -5868.43533752
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.85975093 eV
energy without entropy = -352.84741414 energy(sigma->0) = -352.85563867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.4395: real time 0.4394
SETDIJ: cpu time 0.0176: real time 0.0175
EDDAV: cpu time 8.1729: real time 8.2556
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.3051: real time 0.3105
MIXING: cpu time 0.0153: real time 0.0153
--------------------------------------------
LOOP: cpu time 8.9520: real time 9.0400
eigenvalue-minimisations : 4192
total energy-change (2. order) : 0.3332152E+01 (-0.1751890E+02)
number of electron 307.9999958 magnetization
augmentation part 58.3250564 magnetization
Broyden mixing:
rms(total) = 0.20758E+01 rms(broyden)= 0.20755E+01
rms(prec ) = 0.21388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2668
1.9047 0.6288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127330.99396445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1492.59697945
PAW double counting = 29553.29019509 -29402.26912846
entropy T*S EENTRO = 0.00827973
eigenvalues EBANDS = -5732.93458999
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -349.52759865 eV
energy without entropy = -349.53587838 energy(sigma->0) = -349.53035856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.4353: real time 0.4355
SETDIJ: cpu time 0.0176: real time 0.0176
EDDAV: cpu time 8.3153: real time 8.4028
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.3074: real time 0.3130
MIXING: cpu time 0.0159: real time 0.0159
--------------------------------------------
LOOP: cpu time 9.0930: real time 9.1862
eigenvalue-minimisations : 4296
total energy-change (2. order) : 0.2507665E+01 (-0.4007113E+01)
number of electron 307.9999962 magnetization
augmentation part 59.9643097 magnetization
Broyden mixing:
rms(total) = 0.10213E+01 rms(broyden)= 0.10211E+01
rms(prec ) = 0.10839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2062
1.9647 1.1032 0.5507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127267.17677364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1491.12933015
PAW double counting = 32608.45624428 -32432.21372774
entropy T*S EENTRO = 0.04148644
eigenvalues EBANDS = -5818.03112334
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -347.01993386 eV
energy without entropy = -347.06142030 energy(sigma->0) = -347.03376267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.4468: real time 0.4466
SETDIJ: cpu time 0.0175: real time 0.0175
EDDAV: cpu time 8.1430: real time 8.2291
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.3049: real time 0.3105
MIXING: cpu time 0.0156: real time 0.0156
--------------------------------------------
LOOP: cpu time 8.9293: real time 9.0207
eigenvalue-minimisations : 4176
total energy-change (2. order) : 0.8387205E+00 (-0.9468894E+00)
number of electron 307.9999960 magnetization
augmentation part 58.6831555 magnetization
Broyden mixing:
rms(total) = 0.35639E+00 rms(broyden)= 0.35616E+00
rms(prec ) = 0.37865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
2.1513 1.0767 0.5656 0.7185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127325.99484704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1491.96566098
PAW double counting = 33300.19854214 -33106.51893541
entropy T*S EENTRO = 0.04502041
eigenvalues EBANDS = -5776.65128442
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.18121336 eV
energy without entropy = -346.22623377 energy(sigma->0) = -346.19622016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.4345: real time 0.4342
SETDIJ: cpu time 0.0177: real time 0.0177
EDDAV: cpu time 8.2823: real time 8.3680
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.3061: real time 0.3113
MIXING: cpu time 0.0160: real time 0.0165
--------------------------------------------
LOOP: cpu time 9.0581: real time 9.1492
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.3689542E-01 (-0.9658012E-01)
number of electron 307.9999960 magnetization
augmentation part 58.6751939 magnetization
Broyden mixing:
rms(total) = 0.19912E+00 rms(broyden)= 0.19903E+00
rms(prec ) = 0.20761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
2.2037 2.0143 0.9098 0.5883 0.5883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127359.95209879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1492.59295040
PAW double counting = 33623.78019012 -33420.29823507
entropy T*S EENTRO = 0.04323804
eigenvalues EBANDS = -5753.08499261
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.14431793 eV
energy without entropy = -346.18755597 energy(sigma->0) = -346.15873061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.4548: real time 0.4547
SETDIJ: cpu time 0.0178: real time 0.0178
EDDAV: cpu time 7.9873: real time 8.0708
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.3067: real time 0.3119
MIXING: cpu time 0.0157: real time 0.0157
--------------------------------------------
LOOP: cpu time 8.7840: real time 8.8725
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.1725954E-01 (-0.3272963E-01)
number of electron 307.9999960 magnetization
augmentation part 58.4583454 magnetization
Broyden mixing:
rms(total) = 0.86686E-01 rms(broyden)= 0.86632E-01
rms(prec ) = 0.91782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
2.6862 1.7766 0.9830 0.6386 0.6386 0.5504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127410.03087256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1493.94658303
PAW double counting = 33822.58653697 -33605.11447874
entropy T*S EENTRO = 0.04241055
eigenvalues EBANDS = -5718.36638671
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.16157747 eV
energy without entropy = -346.20398803 energy(sigma->0) = -346.17571432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.4488: real time 0.4485
SETDIJ: cpu time 0.0175: real time 0.0175
EDDAV: cpu time 8.2410: real time 8.3256
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.3088: real time 0.3145
MIXING: cpu time 0.0167: real time 0.0167
--------------------------------------------
LOOP: cpu time 9.0342: real time 9.1242
eigenvalue-minimisations : 4240
total energy-change (2. order) : 0.7698112E-02 (-0.6032045E-02)
number of electron 307.9999960 magnetization
augmentation part 58.4940240 magnetization
Broyden mixing:
rms(total) = 0.26760E-01 rms(broyden)= 0.26741E-01
rms(prec ) = 0.30194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
2.6592 1.6910 1.0012 1.0012 0.7470 0.6061 0.5565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127419.87785493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.17536317
PAW double counting = 33935.47164317 -33714.17820777
entropy T*S EENTRO = 0.04627240
eigenvalues EBANDS = -5712.56572539
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15387936 eV
energy without entropy = -346.20015176 energy(sigma->0) = -346.16930350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.4472: real time 0.4470
SETDIJ: cpu time 0.0176: real time 0.0176
EDDAV: cpu time 8.2523: real time 8.3374
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.3083: real time 0.3133
MIXING: cpu time 0.0171: real time 0.0171
--------------------------------------------
LOOP: cpu time 9.0439: real time 9.1338
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.3566682E-03 (-0.1368755E-02)
number of electron 307.9999960 magnetization
augmentation part 58.4829613 magnetization
Broyden mixing:
rms(total) = 0.16100E-01 rms(broyden)= 0.16085E-01
rms(prec ) = 0.19264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
2.7504 1.5303 1.5303 0.8471 0.7589 0.7589 0.5636 0.5636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127423.55102855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.14161898
PAW double counting = 33931.57868734 -33709.89530324
entropy T*S EENTRO = 0.04740747
eigenvalues EBANDS = -5709.24953469
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15352269 eV
energy without entropy = -346.20093017 energy(sigma->0) = -346.16932518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.4535: real time 0.4533
SETDIJ: cpu time 0.0176: real time 0.0176
EDDAV: cpu time 8.1900: real time 8.2753
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.3051: real time 0.3105
MIXING: cpu time 0.0171: real time 0.0171
--------------------------------------------
LOOP: cpu time 8.9847: real time 9.0753
eigenvalue-minimisations : 4208
total energy-change (2. order) : 0.8335852E-04 (-0.2153036E-03)
number of electron 307.9999960 magnetization
augmentation part 58.4787260 magnetization
Broyden mixing:
rms(total) = 0.11068E-01 rms(broyden)= 0.11066E-01
rms(prec ) = 0.13827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
2.7814 2.2277 1.5402 1.0297 0.8150 0.8150 0.6467 0.5584 0.5999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127429.88445996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.19858972
PAW double counting = 33939.22901051 -33716.49898673
entropy T*S EENTRO = 0.04707383
eigenvalues EBANDS = -5704.01929669
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15343934 eV
energy without entropy = -346.20051317 energy(sigma->0) = -346.16913061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.4530: real time 0.4528
SETDIJ: cpu time 0.0175: real time 0.0175
EDDAV: cpu time 8.1961: real time 8.2827
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.3063: real time 0.3119
MIXING: cpu time 0.0177: real time 0.0177
--------------------------------------------
LOOP: cpu time 8.9920: real time 9.0840
eigenvalue-minimisations : 4216
total energy-change (2. order) : 0.1301346E-03 (-0.1227027E-03)
number of electron 307.9999960 magnetization
augmentation part 58.4684018 magnetization
Broyden mixing:
rms(total) = 0.40652E-02 rms(broyden)= 0.40625E-02
rms(prec ) = 0.63982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
2.8413 2.4336 1.5319 1.0722 0.8652 0.8652 0.8579 0.5548 0.6300 0.6019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127437.98258443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.25806883
PAW double counting = 33929.69669935 -33706.09423066
entropy T*S EENTRO = 0.04715489
eigenvalues EBANDS = -5696.85304717
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15330920 eV
energy without entropy = -346.20046409 energy(sigma->0) = -346.16902750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.4529: real time 0.4526
SETDIJ: cpu time 0.0174: real time 0.0174
EDDAV: cpu time 8.0980: real time 8.1861
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.3058: real time 0.3109
MIXING: cpu time 0.0176: real time 0.0176
--------------------------------------------
LOOP: cpu time 8.8932: real time 8.9862
eigenvalue-minimisations : 4144
total energy-change (2. order) :-0.9133967E-04 (-0.3075208E-04)
number of electron 307.9999960 magnetization
augmentation part 58.4676323 magnetization
Broyden mixing:
rms(total) = 0.28623E-02 rms(broyden)= 0.28614E-02
rms(prec ) = 0.45676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
2.8828 2.6086 1.5854 1.5854 0.9680 0.8270 0.8270 0.5550 0.6522 0.6522
0.5823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127442.04142170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.28281418
PAW double counting = 33927.02543584 -33703.24780247
entropy T*S EENTRO = 0.04715095
eigenvalues EBANDS = -5692.99420734
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15340054 eV
energy without entropy = -346.20055149 energy(sigma->0) = -346.16911752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.4620: real time 0.4619
SETDIJ: cpu time 0.0177: real time 0.0177
EDDAV: cpu time 7.9317: real time 8.0244
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.3067: real time 0.3121
MIXING: cpu time 0.0177: real time 0.0177
--------------------------------------------
LOOP: cpu time 8.7375: real time 8.8355
eigenvalue-minimisations : 4024
total energy-change (2. order) :-0.1736760E-03 (-0.1415685E-04)
number of electron 307.9999960 magnetization
augmentation part 58.4672437 magnetization
Broyden mixing:
rms(total) = 0.18888E-02 rms(broyden)= 0.18882E-02
rms(prec ) = 0.30944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
2.9454 2.9454 1.9886 1.6761 0.8963 0.8963 0.8031 0.8031 0.7494 0.5529
0.5881 0.5881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127445.69638346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.29752084
PAW double counting = 33924.63942598 -33700.86166254
entropy T*S EENTRO = 0.04707159
eigenvalues EBANDS = -5689.35417662
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15357422 eV
energy without entropy = -346.20064580 energy(sigma->0) = -346.16926475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.4645: real time 0.4644
SETDIJ: cpu time 0.0176: real time 0.0176
EDDAV: cpu time 7.9219: real time 8.0100
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.3054: real time 0.3104
MIXING: cpu time 0.0183: real time 0.0183
--------------------------------------------
LOOP: cpu time 8.7293: real time 8.8222
eigenvalue-minimisations : 4016
total energy-change (2. order) :-0.1970291E-03 (-0.7882618E-05)
number of electron 307.9999960 magnetization
augmentation part 58.4675168 magnetization
Broyden mixing:
rms(total) = 0.13397E-02 rms(broyden)= 0.13390E-02
rms(prec ) = 0.20931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
3.7622 2.8694 2.2374 1.5813 1.0004 1.0004 0.8958 0.8022 0.8022 0.6120
0.6120 0.5638 0.5638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127448.57348017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.30123624
PAW double counting = 33923.50521612 -33699.77789795
entropy T*S EENTRO = 0.04705083
eigenvalues EBANDS = -5686.43052630
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15377125 eV
energy without entropy = -346.20082207 energy(sigma->0) = -346.16945486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.4644: real time 0.4642
SETDIJ: cpu time 0.0175: real time 0.0175
EDDAV: cpu time 7.0129: real time 7.1008
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.3083: real time 0.3132
MIXING: cpu time 0.0189: real time 0.0189
--------------------------------------------
LOOP: cpu time 7.8235: real time 7.9161
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.1435251E-03 (-0.4162069E-05)
number of electron 307.9999960 magnetization
augmentation part 58.4684994 magnetization
Broyden mixing:
rms(total) = 0.96588E-03 rms(broyden)= 0.96564E-03
rms(prec ) = 0.14571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
4.1689 2.9317 2.2502 1.6256 1.1311 1.1311 0.7953 0.7953 0.8313 0.8313
0.6951 0.5545 0.5866 0.5866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127450.58654504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.30160778
PAW double counting = 33923.56953383 -33699.89899505
entropy T*S EENTRO = 0.04700137
eigenvalues EBANDS = -5684.36114764
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15391477 eV
energy without entropy = -346.20091614 energy(sigma->0) = -346.16958189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.4647: real time 0.4646
SETDIJ: cpu time 0.0175: real time 0.0175
EDDAV: cpu time 6.8304: real time 6.9163
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.3067: real time 0.3120
MIXING: cpu time 0.0188: real time 0.0188
--------------------------------------------
LOOP: cpu time 7.6397: real time 7.7307
eigenvalue-minimisations : 3224
total energy-change (2. order) :-0.9799072E-04 (-0.1402707E-05)
number of electron 307.9999960 magnetization
augmentation part 58.4687281 magnetization
Broyden mixing:
rms(total) = 0.67608E-03 rms(broyden)= 0.67592E-03
rms(prec ) = 0.10524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
4.6716 3.0387 2.2846 1.9775 1.5528 0.9326 0.9326 0.8317 0.8317 0.7875
0.7875 0.6079 0.6079 0.5602 0.5602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127451.56289825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.30062174
PAW double counting = 33923.33381024 -33699.71039193
entropy T*S EENTRO = 0.04700645
eigenvalues EBANDS = -5683.33679100
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15401276 eV
energy without entropy = -346.20101921 energy(sigma->0) = -346.16968158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.4611: real time 0.4610
SETDIJ: cpu time 0.0175: real time 0.0175
EDDAV: cpu time 6.7346: real time 6.8204
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.3058: real time 0.3111
MIXING: cpu time 0.0199: real time 0.0199
--------------------------------------------
LOOP: cpu time 7.5406: real time 7.6316
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.9524818E-04 (-0.1448921E-05)
number of electron 307.9999960 magnetization
augmentation part 58.4690626 magnetization
Broyden mixing:
rms(total) = 0.51388E-03 rms(broyden)= 0.51365E-03
rms(prec ) = 0.73633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
5.0806 3.0912 2.4823 2.1023 1.5600 1.0018 1.0018 0.8076 0.8076 0.8622
0.8622 0.6533 0.6070 0.6070 0.5588 0.5588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127452.42069235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.29947568
PAW double counting = 33923.54771231 -33699.96336854
entropy T*S EENTRO = 0.04703072
eigenvalues EBANDS = -5682.43889581
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15410801 eV
energy without entropy = -346.20113873 energy(sigma->0) = -346.16978492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.4611: real time 0.4608
SETDIJ: cpu time 0.0176: real time 0.0176
EDDAV: cpu time 6.3270: real time 6.4134
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.3060: real time 0.3108
MIXING: cpu time 0.0206: real time 0.0206
--------------------------------------------
LOOP: cpu time 7.1338: real time 7.2247
eigenvalue-minimisations : 2848
total energy-change (2. order) :-0.5789737E-04 (-0.3623675E-06)
number of electron 307.9999960 magnetization
augmentation part 58.4690143 magnetization
Broyden mixing:
rms(total) = 0.44012E-03 rms(broyden)= 0.44005E-03
rms(prec ) = 0.59022E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
5.4461 3.1283 2.6698 2.0259 1.5090 1.5090 1.0285 1.0285 0.8479 0.8479
0.7571 0.7571 0.6376 0.6376 0.5655 0.5655 0.5542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127452.82578466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.30047582
PAW double counting = 33923.78850634 -33700.20015967
entropy T*S EENTRO = 0.04703550
eigenvalues EBANDS = -5682.03886921
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15416591 eV
energy without entropy = -346.20120140 energy(sigma->0) = -346.16984441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.4480: real time 0.4479
SETDIJ: cpu time 0.0177: real time 0.0177
EDDAV: cpu time 6.2847: real time 6.3706
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.3055: real time 0.3106
MIXING: cpu time 0.0213: real time 0.0213
--------------------------------------------
LOOP: cpu time 7.0788: real time 7.1697
eigenvalue-minimisations : 2824
total energy-change (2. order) :-0.9373192E-04 (-0.3314154E-06)
number of electron 307.9999960 magnetization
augmentation part 58.4687733 magnetization
Broyden mixing:
rms(total) = 0.26396E-03 rms(broyden)= 0.26380E-03
rms(prec ) = 0.35864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
5.9281 3.2159 2.9478 2.0338 2.0338 1.5964 0.9091 0.9091 0.9720 0.9720
0.8159 0.8159 0.7911 0.6303 0.6303 0.5580 0.5625 0.5838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127453.18725357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.30172875
PAW double counting = 33923.89070681 -33700.28450170
entropy T*S EENTRO = 0.04703120
eigenvalues EBANDS = -5681.69660111
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15425964 eV
energy without entropy = -346.20129084 energy(sigma->0) = -346.16993671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.4529: real time 0.4527
SETDIJ: cpu time 0.0175: real time 0.0175
EDDAV: cpu time 5.9601: real time 6.0453
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.3063: real time 0.3113
MIXING: cpu time 0.0208: real time 0.0209
--------------------------------------------
LOOP: cpu time 6.7591: real time 6.8493
eigenvalue-minimisations : 2584
total energy-change (2. order) :-0.8020173E-04 (-0.2324810E-06)
number of electron 307.9999960 magnetization
augmentation part 58.4687423 magnetization
Broyden mixing:
rms(total) = 0.15934E-03 rms(broyden)= 0.15925E-03
rms(prec ) = 0.20667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
6.3917 3.8420 2.9247 2.2833 2.0081 1.5215 1.0526 1.0526 1.0020 0.8507
0.8507 0.7664 0.7664 0.7139 0.7139 0.5939 0.5939 0.5569 0.5569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127453.38578405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.30203971
PAW double counting = 33923.86221107 -33700.24274689
entropy T*S EENTRO = 0.04703260
eigenvalues EBANDS = -5681.51172226
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15433984 eV
energy without entropy = -346.20137244 energy(sigma->0) = -346.17001737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.4572: real time 0.4570
SETDIJ: cpu time 0.0176: real time 0.0176
EDDAV: cpu time 5.2882: real time 5.3777
DOS: cpu time 0.0008: real time 0.0008
CHARGE: cpu time 0.3063: real time 0.3114
MIXING: cpu time 0.0210: real time 0.0210
--------------------------------------------
LOOP: cpu time 6.0916: real time 6.1860
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3446901E-04 (-0.7945714E-07)
number of electron 307.9999960 magnetization
augmentation part 58.4688063 magnetization
Broyden mixing:
rms(total) = 0.12193E-03 rms(broyden)= 0.12190E-03
rms(prec ) = 0.14921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5898
7.1488 4.5165 2.7936 2.5995 1.9399 1.5631 1.1320 1.1320 1.1147 0.8965
0.8965 0.8226 0.8226 0.8115 0.6668 0.6209 0.6209 0.5776 0.5588 0.5614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127453.44816755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.30177824
PAW double counting = 33923.79348234 -33700.17522585
entropy T*S EENTRO = 0.04703408
eigenvalues EBANDS = -5681.44790557
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15437431 eV
energy without entropy = -346.20140839 energy(sigma->0) = -346.17005234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.4582: real time 0.4582
SETDIJ: cpu time 0.0178: real time 0.0177
EDDAV: cpu time 5.4304: real time 5.5180
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.3065: real time 0.3121
MIXING: cpu time 0.0221: real time 0.0221
--------------------------------------------
LOOP: cpu time 6.2367: real time 6.3299
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2556942E-04 (-0.8174103E-07)
number of electron 307.9999960 magnetization
augmentation part 58.4688062 magnetization
Broyden mixing:
rms(total) = 0.78067E-04 rms(broyden)= 0.78032E-04
rms(prec ) = 0.91763E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6156
7.9153 4.7676 2.9519 2.6320 2.0686 1.4807 1.4807 0.9647 0.9647 1.0027
1.0027 0.8272 0.8272 0.7079 0.7079 0.6560 0.6560 0.5987 0.5987 0.5578
0.5578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127453.47493012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.30170092
PAW double counting = 33923.67501316 -33700.05855434
entropy T*S EENTRO = 0.04703761
eigenvalues EBANDS = -5681.41929710
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15439988 eV
energy without entropy = -346.20143749 energy(sigma->0) = -346.17007908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.4494: real time 0.4492
SETDIJ: cpu time 0.0177: real time 0.0177
EDDAV: cpu time 4.9952: real time 5.0795
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.3047: real time 0.3102
MIXING: cpu time 0.0225: real time 0.0225
--------------------------------------------
LOOP: cpu time 5.7911: real time 5.8807
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1003545E-04 (-0.2911788E-07)
number of electron 307.9999960 magnetization
augmentation part 58.4688225 magnetization
Broyden mixing:
rms(total) = 0.58942E-04 rms(broyden)= 0.58923E-04
rms(prec ) = 0.67402E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6469
8.4265 4.9888 3.0060 2.6611 2.2223 1.4450 1.4450 1.1481 1.1481 0.9026
0.9026 0.9898 0.9898 0.8216 0.8216 0.7481 0.6451 0.6451 0.5828 0.5828
0.5548 0.5548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127453.48515517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.30180931
PAW double counting = 33923.71435020 -33700.09517345
entropy T*S EENTRO = 0.04703862
eigenvalues EBANDS = -5681.41190941
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15440991 eV
energy without entropy = -346.20144854 energy(sigma->0) = -346.17008945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.4609: real time 0.4605
SETDIJ: cpu time 0.0177: real time 0.0177
EDDAV: cpu time 5.0319: real time 5.1199
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.3068: real time 0.3124
MIXING: cpu time 0.0229: real time 0.0229
--------------------------------------------
LOOP: cpu time 5.8418: real time 5.9351
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6608952E-05 (-0.3395447E-07)
number of electron 307.9999960 magnetization
augmentation part 58.4688279 magnetization
Broyden mixing:
rms(total) = 0.50483E-04 rms(broyden)= 0.50453E-04
rms(prec ) = 0.55106E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
8.7922 5.1090 3.0449 2.7424 2.1982 1.8078 1.3625 1.3625 0.9427 0.9427
1.0164 1.0164 0.8267 0.8267 0.7930 0.7930 0.7801 0.6605 0.6076 0.5853
0.5604 0.5563 0.5440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127453.48464977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.30175830
PAW double counting = 33923.72691011 -33700.10896787
entropy T*S EENTRO = 0.04703944
eigenvalues EBANDS = -5681.41113672
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15441652 eV
energy without entropy = -346.20145597 energy(sigma->0) = -346.17009634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.4507: real time 0.4504
SETDIJ: cpu time 0.0175: real time 0.0175
EDDAV: cpu time 4.8637: real time 4.9500
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.3056: real time 0.3107
MIXING: cpu time 0.0235: real time 0.0233
--------------------------------------------
LOOP: cpu time 5.6625: real time 5.7535
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1986537E-05 (-0.1246743E-07)
number of electron 307.9999960 magnetization
augmentation part 58.4688307 magnetization
Broyden mixing:
rms(total) = 0.40150E-04 rms(broyden)= 0.40146E-04
rms(prec ) = 0.43591E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
8.9336 5.2091 3.2181 2.6930 2.2826 1.7902 1.5761 1.0978 1.0978 1.1245
1.0485 1.0485 0.8994 0.8994 0.8323 0.8323 0.7924 0.7093 0.6466 0.6234
0.5770 0.5677 0.5567 0.5349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127453.48334405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.30172632
PAW double counting = 33923.71932091 -33700.10208444
entropy T*S EENTRO = 0.04704042
eigenvalues EBANDS = -5681.41170765
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15441851 eV
energy without entropy = -346.20145893 energy(sigma->0) = -346.17009865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.4606: real time 0.4603
SETDIJ: cpu time 0.0176: real time 0.0176
EDDAV: cpu time 4.8314: real time 4.9188
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.3050: real time 0.3098
MIXING: cpu time 0.0246: real time 0.0245
--------------------------------------------
LOOP: cpu time 5.6407: real time 5.7327
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1044809E-05 (-0.8085102E-08)
number of electron 307.9999960 magnetization
augmentation part 58.4688347 magnetization
Broyden mixing:
rms(total) = 0.16686E-04 rms(broyden)= 0.16669E-04
rms(prec ) = 0.18479E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
9.1091 5.3349 3.2552 2.8055 2.4752 1.6717 1.6717 1.4500 1.1637 1.1637
1.1324 0.9158 0.9158 0.8997 0.8997 0.8416 0.7858 0.7858 0.6689 0.6689
0.6097 0.5889 0.5590 0.5590 0.5245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127453.48281470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.30171014
PAW double counting = 33923.72825335 -33700.11096614
entropy T*S EENTRO = 0.04704069
eigenvalues EBANDS = -5681.41227288
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15441955 eV
energy without entropy = -346.20146025 energy(sigma->0) = -346.17009979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.4617: real time 0.4616
SETDIJ: cpu time 0.0176: real time 0.0176
EDDAV: cpu time 4.7872: real time 4.8722
DOS: cpu time 0.0008: real time 0.0008
--------------------------------------------
LOOP: cpu time 5.2677: real time 5.3526
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.5079564E-06 (-0.5959579E-08)
number of electron 307.9999960 magnetization
augmentation part 58.4688347 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 558.44416207
Ewald energy TEWEN = 99919.75141791
-Hartree energ DENC = -127453.48200165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1494.30166818
PAW double counting = 33923.72545351 -33700.10904159
entropy T*S EENTRO = 0.04704001
eigenvalues EBANDS = -5681.41216852
atomic energy EATOM = 30592.57905000
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -346.15442006 eV
energy without entropy = -346.20146008 energy(sigma->0) = -346.17010007
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0397 0.7215 0.6991
(the norm of the test charge is 1.0000)
1 -83.2362 2 -83.2360 3 -83.7995 4 -83.7995 5 -82.5741
6 -82.2347 7 -82.2347 8 -82.2344 9 -82.2344 10 -83.0740
11 -83.0736 12 -82.5741 13 -77.2377 14 -76.0070 15 -76.0070
16 -76.0068 17 -76.0068 18 -77.2378 19 -75.1738 20 -75.0634
21 -76.2053 22 -76.2053 23 -76.1922 24 -76.1922 25 -76.1985
26 -76.1985 27 -76.1984 28 -76.1984 29 -75.0635 30 -75.1734
31 -77.0771 32 -77.0770 33 -75.2019 34 -75.0537 35 -75.0538
36 -75.2015 37 -78.3346 38 -78.3393 39 -58.0411 40 -58.0450
E-fermi : -1.8452 XC(G=0): -5.9461 alpha+bet : -6.1106
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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148 -2.3828 2.00096
149 -2.2867 2.00772
150 -2.1654 2.04601
151 -2.1031 2.06973
152 -2.0593 2.06199
153 -1.9774 1.89097
154 -1.9228 1.60530
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -59.6408 2.00000
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3 -59.0986 2.00000
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5 -58.9359 2.00000
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153 -2.0245 2.02164
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -59.6221 2.00000
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3 -59.0964 2.00000
4 -59.0962 2.00000
5 -58.9383 2.00000
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150 -2.2343 2.01897
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k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
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2 -59.6219 2.00000
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CHARGE: cpu time 0.3058: real time 0.3111
FORLOC: cpu time 0.1304: real time 0.1304
FORNL : cpu time 1.5649: real time 1.5734
STRESS: cpu time 4.8160: real time 4.8529
FORCOR: cpu time 0.5748: real time 0.5746
FORHAR: cpu time 0.2223: real time 0.2222
MIXING: cpu time 0.0245: real time 0.0245
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Alpha Z 558.44416 558.44416 558.44416
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0.00000 2.97423 7.21083 0.014274 0.000000 0.481166
0.00000 2.97423 13.72868 0.000003 0.000000 0.422871
0.00000 2.97423 9.80810 0.001344 0.000000 -0.417288
0.00000 2.97423 16.32595 0.000005 0.000000 -0.484968
3.17372 2.97423 5.11948 0.314535 0.000000 10.724070
3.28110 2.97423 18.41897 0.009657 0.000000 -10.723962
3.21437 2.97423 6.41884 -0.281374 0.000000 -11.545145
3.28210 2.97423 17.11897 -0.009622 0.000000 11.555575
-----------------------------------------------------------------------------------
total drift: -0.001856 0.000000 0.000240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -346.1544200627 eV
energy without entropy= -346.2014600775 energy(sigma->0) = -346.17010007
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.4827: real time 0.4824
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
WAVPRE: cpu time 0.2258: real time 0.2258
FEWALD: cpu time 0.0045: real time 0.0045
ORTHCH: cpu time 1.4106: real time 1.4393
LOOP+: cpu time 250.1364: real time 253.0239
----------------------------------------- Iteration 2( 1) ---------------------------------------
POTLOK: cpu time 0.4541: real time 0.4538
SETDIJ: cpu time 0.0177: real time 0.0177
EDDAV: cpu time 7.1234: real time 7.2057
DOS: cpu time 0.0009: real time 0.0009
CHARGE: cpu time 0.3007: real time 0.3056
MIXING: cpu time 0.0138: real time 0.0138
--------------------------------------------
LOOP: cpu time 7.9119: real time 7.9989
eigenvalue-minimisations : 3424
total energy-change (2. order) : 0.1848722E+04 (-0.4162238E+03)
number of electron 307.9999973 magnetization
augmentation part 64.5799692 magnetization
free energy = 0.150256717786E+04 energy without entropy= 0.150265819209E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
POTLOK: cpu time 0.4416: real time 0.4413
SETDIJ: cpu time 0.0185: real time 0.0185
EDDAV: cpu time 8.0462: real time 8.1315
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.3067: real time 0.3125
MIXING: cpu time 0.0149: real time 0.0148
--------------------------------------------
LOOP: cpu time 8.8295: real time 8.9202
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.5607136E+02 (-0.9761026E+02)
number of electron 307.9999964 magnetization
augmentation part 62.3921210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6995
1.6995
free energy = 0.144649581287E+04 energy without entropy= 0.144655723188E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
POTLOK: cpu time 0.4425: real time 0.4423
SETDIJ: cpu time 0.0183: real time 0.0183
EDDAV: cpu time 7.9010: real time 7.9863
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.3067: real time 0.3118
MIXING: cpu time 0.0148: real time 0.0148
--------------------------------------------
LOOP: cpu time 8.6850: real time 8.7750
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.5807933E+01 (-0.5598192E+02)
number of electron 307.9999972 magnetization
augmentation part 63.2023560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1122
1.5546 0.6698
free energy = 0.144068788016E+04 energy without entropy= 0.144070983911E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
POTLOK: cpu time 0.4458: real time 0.4455
SETDIJ: cpu time 0.0182: real time 0.0182
EDDAV: cpu time 8.0669: real time 8.1483
DOS: cpu time 0.0012: real time 0.0012
CHARGE: cpu time 0.3067: real time 0.3117
MIXING: cpu time 0.0151: real time 0.0151
--------------------------------------------
LOOP: cpu time 8.8545: real time 8.9406
eigenvalue-minimisations : 4120
total energy-change (2. order) : 0.1609163E+02 (-0.3052181E+02)
number of electron 307.9999963 magnetization
augmentation part 60.3202950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9025
1.3539 0.6768 0.6768
free energy = 0.145677950652E+04 energy without entropy= 0.145677824005E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
POTLOK: cpu time 0.4412: real time 0.4410
SETDIJ: cpu time 0.0181: real time 0.0181
EDDAV: cpu time 8.3028: real time 8.3889
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.3085: real time 0.3153
MIXING: cpu time 0.0158: real time 0.0158
--------------------------------------------
LOOP: cpu time 9.0880: real time 9.1806
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.2353257E+01 (-0.9406157E+01)
number of electron 307.9999964 magnetization
augmentation part 60.1627359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8700
1.1167 0.9970 0.6831 0.6831
free energy = 0.145913276307E+04 energy without entropy= 0.145913275046E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
POTLOK: cpu time 0.4390: real time 0.4389
SETDIJ: cpu time 0.0179: real time 0.0179
EDDAV: cpu time 8.2677: real time 8.3480
DOS: cpu time 0.0010: real time 0.0010
CHARGE: cpu time 0.3068: real time 0.3112
MIXING: cpu time 0.0164: real time 0.0164
--------------------------------------------
LOOP: cpu time 9.0493: real time 9.1338
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.3780346E+01 (-0.2874812E+01)
number of electron 307.9999964 magnetization
augmentation part 60.5777669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7450
1.1456 0.9958 0.6883 0.6883 0.2071
free energy = 0.146291310912E+04 energy without entropy= 0.146293796257E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
POTLOK: cpu time 0.4407: real time 0.4404
SETDIJ: cpu time 0.0176: real time 0.0175
EDDAV: cpu time 8.4960: real time 8.5794
DOS: cpu time 0.0012: real time 0.0012
CHARGE: cpu time 0.3058: real time 0.3106
MIXING: cpu time 0.0158: real time 0.0158
--------------------------------------------
LOOP: cpu time 9.2776: real time 9.3655
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.1442688E+01 (-0.8546088E+00)
number of electron 307.9999966 magnetization
augmentation part 60.5639260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7745
1.4370 0.8676 0.8676 0.6479 0.6479 0.1789
free energy = 0.146435579720E+04 energy without entropy= 0.146432791124E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
POTLOK: cpu time 0.4348: real time 0.4347
SETDIJ: cpu time 0.0177: real time 0.0177
EDDAV: cpu time 8.3250: real time 8.4093
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.3071: real time 0.3127
MIXING: cpu time 0.0163: real time 0.0162
--------------------------------------------
LOOP: cpu time 9.1026: real time 9.1922
eigenvalue-minimisations : 4304
total energy-change (2. order) : 0.2670316E+00 (-0.5156958E+00)
number of electron 307.9999965 magnetization
augmentation part 60.5965704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7884
1.4571 1.4571 0.6073 0.6073 0.6438 0.5421 0.2040
free energy = 0.146462282876E+04 energy without entropy= 0.146466169820E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
POTLOK: cpu time 0.4397: real time 0.4396
SETDIJ: cpu time 0.0175: real time 0.0175
EDDAV: cpu time 8.4936: real time 8.5820
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.3067: real time 0.3119
MIXING: cpu time 0.0163: real time 0.0163
--------------------------------------------
LOOP: cpu time 9.2756: real time 9.3690
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.6814006E+00 (-0.1605944E+01)
number of electron 307.9999967 magnetization
augmentation part 61.7268337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
1.4448 1.4448 0.6774 0.6774 0.5828 0.5828 0.1642 0.1642
free energy = 0.146394142818E+04 energy without entropy= 0.146393964251E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
POTLOK: cpu time 0.4329: real time 0.4325
SETDIJ: cpu time 0.0175: real time 0.0175
EDDAV: cpu time 8.2852: real time 8.3714
DOS: cpu time 0.0011: real time 0.0011
CHARGE: cpu time 0.3058: real time 0.3120
MIXING: cpu time 0.0168: real time 0.0168
--------------------------------------------
LOOP: cpu time 9.0599: real time 9.1519
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.9836716E+00 (-0.7773490E+00)
number of electron 307.9999967 magnetization
augmentation part 60.9148095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7802
1.6368 1.6368 0.8590 0.8590 0.7453 0.6346 0.2886 0.1809 0.1809
free energy = 0.146492509976E+04 energy without entropy= 0.146494121341E+04
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
POTLOK: cpu time 0.4397: real time 0.4394
SETDIJ: cpu time 0.0175: real time 0.0175