EPW Forum

Hello All

I'm enjoying running the epw code. So far all the included examples ran without any problem.

However I'm finding issues in studying the systems I'm interested. I'm including a simple example with few atoms for which I'm getting some kind of memory error when running epw.

Im including the log files of scf, ph, nscf, and the final epw.

Any help is appreciated.

Best regards,
Carlos Reis.

scf.in
&CONTROL
calculation = 'scf',
pseudo_dir = '.',
title = ' -1 1 1 1 -1 1 1 0 0 fcc SL' ,
wf_collect = .true.,
/
&SYSTEM
ibrav = 0,
celldm(1) = 10.2631064800 ,
nat = 4 ,
ntyp = 2 ,
nbnd = 16 ,
ecutwfc = 40.000 ,
input_dft="PZ"
nr1=45
nr2=45
nr3=45
/
&ELECTRONS
diagonalization = 'david',
/
&IONS
/
&CELL
/
CELL_PARAMETERS {alat}
0.00000000 0.00000000 1.00000000
0.70710678 0.70710678 0.00000000
0.00000000 0.70710678 0.00000000
ATOMIC_SPECIES
Si 28.085500 Si.UPF
Ge 72.590000 Ge.UPF
ATOMIC_POSITIONS {crystal}
Si 0.00000000 0.00000000 0.00000000
Si 0.50000000 0.50000000 0.00000000
Ge 0.75000000 0.50000000 0.50000000
Ge 0.25000000 0.00000000 0.50000000
K_POINTS {automatic}
4 4 4 1 1 1

ph.in:

--
&inputph
prefix = 'pwscf',
epsil = .false.,
fildyn = 'pwscf.dyn',
ldisp = .true.
fildvscf = 'dvscf'
nq1=1,
nq2=1,
nq3=1,
/

nscf.in

&CONTROL
calculation = 'nscf',
pseudo_dir = '.',
title = ' -1 1 1 1 -1 1 1 0 0 fcc SL' ,
wf_collect = .true.,
/
&SYSTEM
ibrav = 0,
celldm(1) = 10.2631064800 ,
nat = 4 ,
ntyp = 2 ,
nbnd = 16 ,
ecutwfc = 40.000 ,
nosym = .true.,
input_dft = "PZ"
nr1=45
nr2=45
nr3=45
/
&ELECTRONS
diagonalization = 'david',
/
&IONS
/
&CELL
/
CELL_PARAMETERS {alat}
0.00000000 0.00000000 1.00000000
0.70710678 0.70710678 0.00000000
0.00000000 0.70710678 0.00000000
ATOMIC_SPECIES
Si 28.085500 Si.UPF
Ge 72.590000 Ge.UPF
ATOMIC_POSITIONS {crystal}
Si 0.00000000 0.00000000 0.00000000
Si 0.50000000 0.50000000 0.00000000
Ge 0.75000000 0.50000000 0.50000000
Ge 0.25000000 0.00000000 0.50000000
K_POINTS {crystal}
64
0.00000000 0.00000000 0.00000000 1.00000000
0.00000000 0.00000000 0.25000000 1.00000000
0.00000000 0.00000000 0.50000000 1.00000000
0.00000000 0.00000000 0.75000000 1.00000000
0.00000000 0.25000000 0.00000000 1.00000000
0.00000000 0.25000000 0.25000000 1.00000000
0.00000000 0.25000000 0.50000000 1.00000000
0.00000000 0.25000000 0.75000000 1.00000000
0.00000000 0.50000000 0.00000000 1.00000000
0.00000000 0.50000000 0.25000000 1.00000000
0.00000000 0.50000000 0.50000000 1.00000000
0.00000000 0.50000000 0.75000000 1.00000000
0.00000000 0.75000000 0.00000000 1.00000000
0.00000000 0.75000000 0.25000000 1.00000000
0.00000000 0.75000000 0.50000000 1.00000000
0.00000000 0.75000000 0.75000000 1.00000000
0.25000000 0.00000000 0.00000000 1.00000000
0.25000000 0.00000000 0.25000000 1.00000000
0.25000000 0.00000000 0.50000000 1.00000000
0.25000000 0.00000000 0.75000000 1.00000000
0.25000000 0.25000000 0.00000000 1.00000000
0.25000000 0.25000000 0.25000000 1.00000000
0.25000000 0.25000000 0.50000000 1.00000000
0.25000000 0.25000000 0.75000000 1.00000000
0.25000000 0.50000000 0.00000000 1.00000000
0.25000000 0.50000000 0.25000000 1.00000000
0.25000000 0.50000000 0.50000000 1.00000000
0.25000000 0.50000000 0.75000000 1.00000000
0.25000000 0.75000000 0.00000000 1.00000000
0.25000000 0.75000000 0.25000000 1.00000000
0.25000000 0.75000000 0.50000000 1.00000000
0.25000000 0.75000000 0.75000000 1.00000000
0.50000000 0.00000000 0.00000000 1.00000000
0.50000000 0.00000000 0.25000000 1.00000000
0.50000000 0.00000000 0.50000000 1.00000000
0.50000000 0.00000000 0.75000000 1.00000000
0.50000000 0.25000000 0.00000000 1.00000000
0.50000000 0.25000000 0.25000000 1.00000000
0.50000000 0.25000000 0.50000000 1.00000000
0.50000000 0.25000000 0.75000000 1.00000000
0.50000000 0.50000000 0.00000000 1.00000000
0.50000000 0.50000000 0.25000000 1.00000000
0.50000000 0.50000000 0.50000000 1.00000000
0.50000000 0.50000000 0.75000000 1.00000000
0.50000000 0.75000000 0.00000000 1.00000000
0.50000000 0.75000000 0.25000000 1.00000000
0.50000000 0.75000000 0.50000000 1.00000000
0.50000000 0.75000000 0.75000000 1.00000000
0.75000000 0.00000000 0.00000000 1.00000000
0.75000000 0.00000000 0.25000000 1.00000000
0.75000000 0.00000000 0.50000000 1.00000000
0.75000000 0.00000000 0.75000000 1.00000000
0.75000000 0.25000000 0.00000000 1.00000000
0.75000000 0.25000000 0.25000000 1.00000000
0.75000000 0.25000000 0.50000000 1.00000000
0.75000000 0.25000000 0.75000000 1.00000000
0.75000000 0.50000000 0.00000000 1.00000000
0.75000000 0.50000000 0.25000000 1.00000000
0.75000000 0.50000000 0.50000000 1.00000000
0.75000000 0.50000000 0.75000000 1.00000000
0.75000000 0.75000000 0.00000000 1.00000000
0.75000000 0.75000000 0.25000000 1.00000000
0.75000000 0.75000000 0.50000000 1.00000000
0.75000000 0.75000000 0.75000000 1.00000000

epw.in

--
&inputepw
prefix = 'pwscf'
outdir = './'

amass(1) = 28.0855
amass(2) = 72.64


proj(1) = "Si:sp3"
proj(2) = "Ge:sp3"




elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
etf_mem = 1

nbndsub = 16
! nbndskip = 0

! lifc = .true.
! asr_typ = 'crystal'

wannierize = .true.
num_iter = 500
iprint = 2
! dis_win_max = 18
! dis_froz_max= 8.5


wdata(1) = 'bands_plot = .true.'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'L 0.50 0.00 0.00 G 0.00 0.00 0.00'
wdata(4) = 'G 0.00 0.00 0.00 X 0.50 0.50 0.00'
wdata(5) = 'end kpoint_path'
wdata(6) = 'bands_plot_format = xmgrace'
wdata(7) = 'guiding_centres = .true.'
wdata(8) = 'dis_num_iter = 500'
wdata(9) = 'num_print_cycles = 10'
wdata(10) = 'dis_mix_ratio = 1.0'
! wdata(11) = '!use_ws_distance = T'

elecselfen = .false.
phonselfen = .false.
a2f = .false.


fsthick = 1.0 ! eV
temps = 1 ! K
! degaussw = 0.005 ! eV

dvscf_dir = './save'

! band_plot = .true.

! mp_mesh_k = .true.

nkf1=1
nkf2=1
nkf3=1

nqf1=1
nqf2=1
nqf3=1

nk1 = 4
nk2 = 4
nk3 = 4
nq1 = 1
nq2 = 1
nq3 = 1
/

Dear Carlos Reis:

First I would like to ask you to remove "nosym = .true.," in your nscf.in .

Starting from EPW v5.3, we should not use "nosym = .true.," in nscf calculations.

(From Releases page at https://docs.epw-code.org/doc/Releases.html#epw-v5-3)

Removal of q-point list in the EPW input: In order to generate the q-point list from the symmetry of the system, we shouldn’t use nosym=.true. in nscf calculations. If nscf calculation generates more k points than you provided, you have to use calculation='bands' instead of calculation='nscf' without using any symmetry-related flag such as nosym.

Sincerely,

H. Lee

Dear H. Lee

Thank you very much for your prompt reply and your suggestion.

It is working now.

Best regards,
Carlos Reis.