EPW error: Too many projections defined

[mirshowkat07]

Hi
I am trying to calculate the conductivity of a 2D phosphorene (4 atoms in the unit cell). In the epw1.in file, I have defined the projection keyword as
Proj(1) = `P:s;p`
But when I run the epw.x code, I am getting the following error

param_get_projection: too many projections defined
Error: examine the output/error file for details

I then changed the Proj(1) = `random`, and when I ran the code, the error changed to the following one.

kmesh_get_bvector: Not enough bvectors found
Error: examine the output/error file for details

Please. suggest how to solve this problem.

Thanks and regards
Showkat H Mir
IIT Kanpur, India

[sponce]

Hello,

Your projection needs to be consistent with your number of bands (nbndsub) and energy windows (if you are using the Wannier disentanglement).

For example
Proj(1) = `P:p` means that you will have 6 electrons (p-shell) times 4 atoms in your unit cell = 24 electrons which means that you need nbndsub=24 or 12 depending if you use SOC or not.

Best wishes,
Samuel

[mirshowkat07]

Dear Dr. Samuel Ponc
Thank you for your kind reply. The problem about the projections is solved now. However, now the error changes to the following one.

kmesh_get_bvector: Not enough bvectors found
Error: examine the output/error file for details

Kindly, help to solve this problem. For your convenience, the epw1.in file is pasted here.
Thanks and regards
Showkat H Mir
IIT Kanpur, India


shm
&inputepw
prefix = 'phos'
amass(1) = 30.79300
amass(2) = 30.79300
amass(3) = 30.79300
amass(4) = 30.79300
outdir = './'

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

nbndsub = 12
nbndskip = 0

lifc = .true.
asr_typ = 'crystal'

wannierize = .true.
num_iter = 1500
iprint = 4
dis_win_max = 0
dis_froz_max= -4
Proj(1) = 'random'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'Y 0.0 0.5 0.0 G 0.0 0.0 0.0 '
wdata(4) = 'G 0.0 0.0 0.0 X 0.5 0.0 0.0 '
wdata(5) = 'X 0.5 0.0 0.0 M 0.5 0.5 0.0 '
wdata(6) = 'M 0.5 0.5 0.0 G 0.0 0.0 0.0 '
wdata(7) = 'end kpoint_path'
wdata(8) = 'bands_plot_format = gnuplot'
wdata(9) = 'guiding_centres = .true.'
wdata(10) = 'dis_num_iter = 500'
wdata(11) = 'num_print_cycles = 10'
wdata(12) = 'dis_mix_ratio = 1.0'
wdata(13) = 'use_ws_distance = T'

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

fsthick = 1.2 ! eV
eptemp = 1 ! K
degaussw = 0.005 ! eV

dvscf_dir = './save'

band_plot = .true.
filkf = './LGX.txt'
filqf = './LGX.txt'

nk1 = 12
nk2 = 12
nk3 = 2
nq1 = 3
nq2 = 3
nq3 = 2
/
8
0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 -0.833333333333333
0.000000000000000 0.239000023900002 0.000000000000000
0.000000000000000 0.239000023900002 -0.833333333333333
0.333333333333333 0.000000000000000 0.000000000000000
0.333333333333333 0.000000000000000 -0.833333333333333
0.333333333333333 0.239000023900002 0.000000000000000
0.333333333333333 0.239000023900002 -0.833333333333333