EPW Forum

Dear all，

I am trying to calculate the superconducting gap of Nb2C by EPW v5.3.0 .The job stopped without nb2c_pade_aniso_gap0_XX ,and the end of the output is

WARNING WARNING WARNING

The code may crash since tempsmax = 15.000 K is larger than Allen-Dynes Tc = 14.013 K

temp( 1) = 2.00000 K

Solve anisotropic Eliashberg equations on imaginary-axis

Total number of frequency points nsiw( 1) = 369
Cutoff frequency wscut = 0.4001


Size of allocated memory per pool: ~= 8.8281 Gb

I hope someone can help me with this problem and here is my epw.in
&inputepw
prefix = 'nb2c'
outdir = './outdir/'
ep_coupling = .true.
elph = .true.
kmaps = .true.
epwwrite = .false.
epwread = .true.

wannierize = .false.
num_iter = 200
dis_froz_min = -3.5
dis_froz_max = 2.7
dis_win_max = 25
proj(1) = 'Nb:l=2'
! proj(2) = 'C:p'
proj(3) = 'Li:l=0'
wdata(1) = 'num_bands=19'
wdata(2) = 'Begin Kpoint_Path'
wdata(3) = 'G 0.00 0.00 0.00 M 0.00 0.50 0.00'
wdata(4) = 'M 0.00 0.50 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 = .true.'
wdata(8) = 'bands_num_points = 300'
wdata(9) = 'dis_num_iter = 10000'
bands_skipped = 'exclude_bands = 1:4'
system_2d = .true.
nbndsub = 12

etf_mem = 1

iverbosity = 2
lifc = .true.
asr_typ = 'crystal'

fsthick = 0.13 ! eV
degaussw = 0.03 ! eV

nqstep = 500
nqsmear = 1
degaussq = 0.5 ! meV

wscut = 0.4 ! eV

nsiter = 200

eliashberg = .true.
ephwrite = .true.
laniso = .true.
limag = .true.
lpade = .true.
max_memlt = 9.0d0
conv_thr_iaxis = 1.0d-04
nstemp = 1 ! Nr. of temps
temps = 2.00 15.00 ! K provide list of temperetures OR (nstemp and temps = tempsmin tempsmax for even space mode)


muc = 0.1
eps_acustic = 1.0
dvscf_dir ='../4/save'

nk1 = 18
nk2 = 18
nk3 = 1
nq1 = 6
nq2 = 6
nq3 = 1

nkf1 = 60
nkf2 = 60
nkf3 = 1
nqf1 = 60
nqf2 = 60
nqf3 = 1
/

Hi xionglingxiao,

It looks like you don't have enough memory to go forward. You need at least 8.8281 Gb/core memory to go forward with the anisotropic calculations. First, please check that your computing cluster has how much memory/core. I believe this is less than your required memory. If it is less than the required memory, you can always increase your memory per core by increasing the number of nodes and keeping the same number of cores as before.

Moreover, if you still can not afford this memory, you can increase the temperature (for eg, 4 K instead of 2 K) so that your required memory will be lowered and may be enough in your computing facility.

Thanks!

Best
Gyanu Kafle