Dear all,
I am facing memory problem (memory per pool : ~= -15.9994 Gb) and nsiw(1 ) = ****** as well as stopped for my compound with low nkf1,nkf2,nqf1,nqf2 as 8X8 mesh (by following MgB2 tutorial). The calculation for the same compound is successful by following the Pb example with nkf1,nkf2,nqf1,nqf2 as 64X64 mesh.
Furthermore, I observed that the obtained Tc and lambda values are different by followed from MgB2 and Pb tutorials, which is puzzled me !!!.
Here with I am attaching my inputs and outputs for the reference. Kindly suggest me the path for this issue
My outputs
[u:28luzohf]epw.out as followed from MgB2 tutorial[/u:28luzohf]
[quote:28luzohf]
lambda_max = 33.1017563 lambda_k_max = 1.9987828
Electron-phonon coupling strength = 0.7762450
Estimated Allen-Dynes Tc = 4.0881084 K for muc = 0.16000
Estimated BCS superconducting gap = 0.0006200 eV
temp( 1) = 0.0000 K
Solve anisotropic Eliashberg equations on imaginary-axis
Total number of frequency points nsiw ( 1 ) = ******
Cutoff frequency wscut = 0.0000
Size of allocated memory per pool : ~= -15.9994 Gb
[/quote:28luzohf]
[u:28luzohf]epw.out as followed from Pb tutorial[/u:28luzohf]
[quote:28luzohf] ===================================================================
Eliashberg Spectral Function in the Migdal Approximation
===================================================================
lambda : 1.6675437
lambda_tr : 2.8587677
Estimated Allen-Dynes Tc
logavg = 0.0005598 l_a2F = 1.6642737
mu = 0.10 Tc = 11.054908749205 K
mu = 0.12 Tc = 10.471116908649 K
mu = 0.14 Tc = 9.886509646407 K
mu = 0.16 Tc = 9.302052307390 K
mu = 0.18 Tc = 8.718829782781 K
mu = 0.20 Tc = 8.138057082013 K
a2F : 5.39s CPU 5.48s WALL ( 1 calls)
[/quote:28luzohf]
My inputs
[u:28luzohf]As followed By MgB2 tutorial[/u:28luzohf]
–[quote:28luzohf]
&inputepw
prefix = ‘NbSe2’,
amass(1) = 92.91,
amass(2) = 78.96,
outdir = ‘./’
ep_coupling = .true.
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
etf_mem = .true.
nbndsub = 5,
nbndskip = 0
nbndsub = 13
efermi_read = .true.
fermi_energy= -2.3622
wannierize = .true.
num_iter = 500
dis_win_min = -3.0
dis_froz_min = -2.2
dis_froz_max = 1.0
dis_win_max = 5.0
proj(1) = ‘Nb:d’
proj(2) = ‘Se:l=0;l=1’
wdata(1) = ‘bands_plot = .true.’
wdata(2) = ‘begin kpoint_path’
wdata(3) = ‘G 0.00 0.00 0.00 M 0.50 0.00 0.00’
wdata(4) = ‘M 0.50 0.00 0.00 K 0.33 0.33 0.00’
wdata(5) = ‘K 0.33 0.33 0.00 G 0.00 0.00 0.00’
wdata(6) = ‘end kpoint_path’
wdata(7) = ‘bands_plot_format = xmgr’
wdata(8) = 'guiding_centres = TRUE ’
iverbosity = 2
elinterp = .true.
phinterp = .true.
tshuffle2 = .true.
tphases = .false.
parallel_k = .true.
parallel_q = .false.
eps_acustic = 2.0 ! Lowest boundary for the
ephwrite = .true. ! Writes .ephmat files used when wliasberg = .true.
fsthick = 2.0 ! eV
eptemp = 0 ! K
degaussw = 0.50 ! eV
nsmear = 1
delta_smear = 0.04 ! eV
degaussq = 0.5 ! meV
nqstep = 500
eliashberg = .true.
laniso = .true.
limag = .true.
lpade = .true.
conv_thr_iaxis = 1.0d-4
wscut = 4.0 ! eV Upper limit over frequency integration/summation in the Elisashberg eq
nstemp = 1
tempsmin = 0.00
tempsmax = 4.00
nsiter = 500
muc = 0.16
dvscf_dir = ‘../phonons/save’
nkf1 = 8
nkf2 = 8
nkf3 = 1
nqf1 = 8
nqf2 = 8
nqf3 = 1
mp_mesh_k = .true.
nk1 = 8
nk2 = 8
nk3 = 1
nq1 = 8
nq2 = 8
nq3 = 1
/
10 cartesian
0.000000000 0.000000000 0.000000000 1.000000000
0.072952332 0.126357145 0.000000000 1.000000000
0.145904663 0.252714290 0.000000000 1.000000000
0.218856995 0.379071435 0.000000000 1.000000000
-0.291809327 -0.505428580 0.000000000 1.000000000
0.218856995 0.126357145 0.000000000 1.000000000
0.291809327 0.252714290 0.000000000 1.000000000
0.364761658 0.379071435 0.000000000 1.000000000
0.437713990 0.252714290 0.000000000 1.000000000
0.510666322 0.379071435 0.000000000 1.000000000[/quote:28luzohf]
[u:28luzohf]As followed by Pb Tutorial[/u:28luzohf]
[quote:28luzohf]&inputepw
prefix = ‘NbSe2’,
amass(1) = 92.91,
amass(2) = 78.96,
outdir = ‘/scratch/03972/konda16/EPW/Se/0.24/epw/’
ep_coupling = .true.
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
nbndsub = 13
efermi_read = .true.
fermi_energy= -2.3624
wannierize = .true.
num_iter = 500
dis_win_min = -3.0
dis_froz_min = -2.2
dis_froz_max = 1.0
dis_win_max = 5.0
proj(1) = ‘Nb:d’
proj(2) = ‘Se:l=0;l=1’
wdata(1) = ‘bands_plot = .true.’
wdata(2) = ‘begin kpoint_path’
wdata(3) = ‘G 0.00 0.00 0.00 M 0.50 0.00 0.00’
wdata(4) = ‘M 0.50 0.00 0.00 K 0.33 0.33 0.00’
wdata(5) = ‘K 0.33 0.33 0.00 G 0.00 0.00 0.00’
wdata(6) = ‘end kpoint_path’
wdata(7) = ‘bands_plot_format = xmgr’
wdata(8) = 'guiding_centres = TRUE ’
iverbosity = 2
elinterp = .true.
phinterp = .true.
system_2d = .true.
tshuffle2 = .true.
tphases = .false.
elecselfen = .false.
phonselfen = .true.
parallel_k = .true.
parallel_q = .false.
fsthick = 2.0 ! eV
eptemp = 0 ! K
degaussw = 0.50 ! eV
a2f = .true.
dvscf_dir = ‘../phonons/save’
nkf1 = 64
nkf2 = 64
nkf3 = 1
nqf1 = 64
nqf2 = 64
nqf3 = 1
nk1 = 8
nk2 = 8
nk3 = 1
nq1 = 8
nq2 = 8
nq3 = 1
/
10 cartesian
0.000000000 0.000000000 0.000000000 1.000000000
0.072952332 0.126357145 0.000000000 1.000000000
0.145904663 0.252714290 0.000000000 1.000000000
0.218856995 0.379071435 0.000000000 1.000000000
-0.291809327 -0.505428580 0.000000000 1.000000000
0.218856995 0.126357145 0.000000000 1.000000000
0.291809327 0.252714290 0.000000000 1.000000000
0.364761658 0.379071435 0.000000000 1.000000000
0.437713990 0.252714290 0.000000000 1.000000000
0.510666322 0.379071435 0.000000000 1.000000000[/quote:28luzohf]
with Regards
S. Appalakondaiah