EPW Forum

I am running an epw job on a large system. According to the tutorials, I have first run scf with k-grid 2x2x2 followed by ph.x which generated 4 q-points. Then nscf with 6x6x6 grid and finally epw. This procedure works if I consider only 1 qpoint in the ph.x and eventually in the epw.in but for a finer q-point i am unable to run the job as it crashes during the wannerization stage everytime. i am attaching the input and crash report below.
&inputepw
prefix = 'cs2zrcl6'
outdir = './'
dvscf_dir = './save'
etf_mem = 0
io_lvl_plrn = 1
elph = .true.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
ephwrite = .true.

wannierize = .true.
nbndsub = 100
num_iter = 100
dis_win_min = -20.0
dis_win_max = 120.0
dis_froz_min = -10.0
dis_froz_max = 5.0
proj(1) = 'Cl:p'
proj(2) = 'Zr:d'
proj(3) = 'Cs:s'

wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.0000000000 0.0000000000 0.0000000000 X 0.5000000000 0.0000000000 0.5000000000'
wdata(4) = 'X 0.5000000000 0.0000000000 0.5000000000 U 0.6250000000 0.2500000000 0.6250000000'
wdata(5) = 'U 0.6250000000 0.2500000000 0.6250000000 K 0.3750000000 0.3750000000 0.7500000000'
wdata(6) = 'K 0.3750000000 0.3750000000 0.7500000000 G 0.0000000000 0.0000000000 0.0000000000'
wdata(7) = 'G 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000'
wdata(8) = 'L 0.5000000000 0.5000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000'
wdata(9) = 'W 0.5000000000 0.2500000000 0.7500000000 X 0.5000000000 0.0000000000 0.5000000000'
wdata(10) = 'end kpoint_path'
wdata(11) = 'bands_num_points = 20'

elecselfen = .false.
phonselfen = .true.
a2f = .true.
eliashberg = .true.

fsthick = 0.6
degaussw = 0.1

efermi_read = .true.
fermi_energy = 3.4803

nkf1 = 6
nkf2 = 6
nkf3 = 6
nqf1 = 2
nqf2 = 2
nqf3 = 2

nk1 = 6
nk2 = 6
nk3 = 6
nq1 = 2
nq2 = 2
nq3 = 2
/

4 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 0.000000000000000E+00 -0.500000000000000E+00
0.000000000000000E+00 -0.500000000000000E+00 -0.500000000000000E+00
-0.500000000000000E+00 -0.500000000000000E+00 -0.500000000000000E+00


Wannierization on 6 x 6 x 6 electronic grid
-------------------------------------------------------------------

Spin CASE ( default = unpolarized )

Initializing Wannier90


Initial Wannier projections

( 0.76924 0.00000 0.00000) : l = 1 mr = 1
( 0.76924 0.00000 0.00000) : l = 1 mr = 2
( 0.76924 0.00000 0.00000) : l = 1 mr = 3
( 0.50000 0.73076 0.00000) : l = 1 mr = 1
( 0.50000 0.73076 0.00000) : l = 1 mr = 2
( 0.50000 0.73076 0.00000) : l = 1 mr = 3
( 0.50000 0.26924 0.00000) : l = 1 mr = 1
( 0.50000 0.26924 0.00000) : l = 1 mr = 2
( 0.50000 0.26924 0.00000) : l = 1 mr = 3
( 0.23076 0.00000 0.00000) : l = 1 mr = 1
( 0.23076 0.00000 0.00000) : l = 1 mr = 2
( 0.23076 0.00000 0.00000) : l = 1 mr = 3
( 0.00000 0.00000 0.76924) : l = 1 mr = 1
( 0.00000 0.00000 0.76924) : l = 1 mr = 2
( 0.00000 0.00000 0.76924) : l = 1 mr = 3
( 0.50000 0.00000 0.73076) : l = 1 mr = 1
( 0.50000 0.00000 0.73076) : l = 1 mr = 2
( 0.50000 0.00000 0.73076) : l = 1 mr = 3
( 0.76924 0.50000 0.50000) : l = 1 mr = 1
( 0.76924 0.50000 0.50000) : l = 1 mr = 2
( 0.76924 0.50000 0.50000) : l = 1 mr = 3
( 0.50000 0.23076 0.50000) : l = 1 mr = 1
( 0.50000 0.23076 0.50000) : l = 1 mr = 2
( 0.50000 0.23076 0.50000) : l = 1 mr = 3
( 0.50000 0.76924 0.50000) : l = 1 mr = 1
( 0.50000 0.76924 0.50000) : l = 1 mr = 2
( 0.50000 0.76924 0.50000) : l = 1 mr = 3
( 0.23076 0.50000 0.50000) : l = 1 mr = 1
( 0.23076 0.50000 0.50000) : l = 1 mr = 2
( 0.23076 0.50000 0.50000) : l = 1 mr = 3
( 0.00000 0.50000 0.26924) : l = 1 mr = 1
( 0.00000 0.50000 0.26924) : l = 1 mr = 2
( 0.00000 0.50000 0.26924) : l = 1 mr = 3
( 0.50000 0.50000 0.23076) : l = 1 mr = 1
( 0.50000 0.50000 0.23076) : l = 1 mr = 2
( 0.50000 0.50000 0.23076) : l = 1 mr = 3
( 0.26924 0.00000 0.50000) : l = 1 mr = 1
( 0.26924 0.00000 0.50000) : l = 1 mr = 2
( 0.26924 0.00000 0.50000) : l = 1 mr = 3
( 0.00000 0.73076 0.50000) : l = 1 mr = 1
( 0.00000 0.73076 0.50000) : l = 1 mr = 2
( 0.00000 0.73076 0.50000) : l = 1 mr = 3
( 0.00000 0.26924 0.50000) : l = 1 mr = 1
( 0.00000 0.26924 0.50000) : l = 1 mr = 2
( 0.00000 0.26924 0.50000) : l = 1 mr = 3
( 0.73076 0.00000 0.50000) : l = 1 mr = 1
( 0.73076 0.00000 0.50000) : l = 1 mr = 2
( 0.73076 0.00000 0.50000) : l = 1 mr = 3
( 0.50000 0.00000 0.26924) : l = 1 mr = 1
( 0.50000 0.00000 0.26924) : l = 1 mr = 2
( 0.50000 0.00000 0.26924) : l = 1 mr = 3
( 0.00000 0.00000 0.23076) : l = 1 mr = 1
( 0.00000 0.00000 0.23076) : l = 1 mr = 2
( 0.00000 0.00000 0.23076) : l = 1 mr = 3
( 0.26924 0.50000 0.00000) : l = 1 mr = 1
( 0.26924 0.50000 0.00000) : l = 1 mr = 2
( 0.26924 0.50000 0.00000) : l = 1 mr = 3
( 0.00000 0.23076 0.00000) : l = 1 mr = 1
( 0.00000 0.23076 0.00000) : l = 1 mr = 2
( 0.00000 0.23076 0.00000) : l = 1 mr = 3
( 0.00000 0.76924 0.00000) : l = 1 mr = 1
( 0.00000 0.76924 0.00000) : l = 1 mr = 2
( 0.00000 0.76924 0.00000) : l = 1 mr = 3
( 0.73076 0.50000 0.00000) : l = 1 mr = 1
( 0.73076 0.50000 0.00000) : l = 1 mr = 2
( 0.73076 0.50000 0.00000) : l = 1 mr = 3
( 0.50000 0.50000 0.76924) : l = 1 mr = 1
( 0.50000 0.50000 0.76924) : l = 1 mr = 2
( 0.50000 0.50000 0.76924) : l = 1 mr = 3
( 0.00000 0.50000 0.73076) : l = 1 mr = 1
( 0.00000 0.50000 0.73076) : l = 1 mr = 2
( 0.00000 0.50000 0.73076) : l = 1 mr = 3
( 0.00000 0.00000 0.00000) : l = 2 mr = 1
( 0.00000 0.00000 0.00000) : l = 2 mr = 2
( 0.00000 0.00000 0.00000) : l = 2 mr = 3
( 0.00000 0.00000 0.00000) : l = 2 mr = 4
( 0.00000 0.00000 0.00000) : l = 2 mr = 5
( 0.00000 0.50000 0.50000) : l = 2 mr = 1
( 0.00000 0.50000 0.50000) : l = 2 mr = 2
( 0.00000 0.50000 0.50000) : l = 2 mr = 3
( 0.00000 0.50000 0.50000) : l = 2 mr = 4
( 0.00000 0.50000 0.50000) : l = 2 mr = 5
( 0.50000 0.00000 0.50000) : l = 2 mr = 1
( 0.50000 0.00000 0.50000) : l = 2 mr = 2
( 0.50000 0.00000 0.50000) : l = 2 mr = 3
( 0.50000 0.00000 0.50000) : l = 2 mr = 4
( 0.50000 0.00000 0.50000) : l = 2 mr = 5
( 0.50000 0.50000 0.00000) : l = 2 mr = 1
( 0.50000 0.50000 0.00000) : l = 2 mr = 2
( 0.50000 0.50000 0.00000) : l = 2 mr = 3
( 0.50000 0.50000 0.00000) : l = 2 mr = 4
( 0.50000 0.50000 0.00000) : l = 2 mr = 5
( 0.25000 0.75000 0.75000) : l = 0 mr = 1
( 0.25000 0.25000 0.75000) : l = 0 mr = 1
( 0.25000 0.25000 0.25000) : l = 0 mr = 1
( 0.25000 0.75000 0.25000) : l = 0 mr = 1
( 0.75000 0.75000 0.25000) : l = 0 mr = 1
( 0.75000 0.25000 0.25000) : l = 0 mr = 1
( 0.75000 0.25000 0.75000) : l = 0 mr = 1
( 0.75000 0.75000 0.75000) : l = 0 mr = 1

- Number of bands is (172)
- Number of total bands is (172)
- Number of excluded bands is ( 0)
- Number of wannier functions is (100)
- All guiding functions are given

Reading data about k-point neighbours

- All neighbours are found

AMN
k points = 216 in 200 pools
1 of 2 on ionode
2 of 2 on ionode

AMN calculated

MMN
k points = 216 in 200 pools
1 of 2 on ionode
2 of 2 on ionode
MMN calculated

Running Wannier90

Wannier Function centers (cartesian, alat) and spreads (ang):

( 0.76356 0.00189 -0.00963) : ********
( 0.77398 0.00616 -0.00406) : ********
( 0.76538 -0.00044 -0.00256) : ********
( 0.49305 0.73725 0.00019) : ********
( 0.49490 0.75692 -0.00549) : ********
( 0.50585 0.74508 -0.00307) : ********
( 0.50870 0.26250 0.00137) : ********
( 0.50446 0.23980 0.00696) : ********
( 0.49707 0.26044 -0.00023) : ********
( 0.23470 -0.00238 0.01201) : ********
( 0.22533 -0.00642 0.00473) : ********
( 0.23294 0.00548 0.00306) : ********
( 0.00400 -0.00009 0.78611) : ********
( 0.01384 0.00254 0.74195) : ********
( -0.00361 0.00072 0.75050) : ********
( 0.50733 -0.01119 0.77343) : ********
( 0.49736 0.00303 0.75157) : ********
( 0.50807 0.01165 0.74957) : ********
( 0.75481 0.49462 0.50296) : ********
( 0.73805 0.51706 0.50117) : ********
( 0.76217 0.50451 0.49175) : ********
( 0.49552 0.24347 0.50517) : ********
( 0.50027 0.24128 0.49691) : ********
( 0.51024 0.25672 0.49848) : ********
( 0.50373 0.75276 0.49508) : ********
( 0.50070 0.75809 0.50539) : ********
( 0.48965 0.74245 0.50127) : ********
( 0.24652 0.50595 0.49762) : ********
( 0.26106 0.48108 0.49875) : ********
( 0.23961 0.49878 0.50420) : ********
( -0.00867 0.50557 0.24212) : ********
( -0.00737 0.49570 0.24986) : ********
( 0.01104 0.49412 0.25270) : ********
( 0.50319 0.50791 0.26819) : ********
( 0.49960 0.50664 0.23715) : ********
( 0.49831 0.49246 0.23758) : ********
( 0.26506 -0.00335 0.50500) : ********
( 0.24572 0.01490 0.49358) : ********
( 0.26788 -0.00609 0.50287) : ********
( 0.00750 0.75248 0.50686) : ********
( -0.00040 0.75276 0.49752) : ********
( 0.00443 0.75064 0.48269) : ********
( -0.00962 0.24896 0.49501) : ********
( -0.00194 0.24934 0.50339) : ********
( -0.00317 0.25125 0.51475) : ********
( 0.73728 0.00289 0.49343) : ********
( 0.75459 -0.01256 0.50595) : ********
( 0.72981 0.00417 0.49922) : ********
( 0.48915 0.00890 0.22576) : ********
( 0.50423 0.00082 0.24773) : ********
( 0.49581 -0.01096 0.25087) : ********
( -0.00635 0.00145 0.21561) : ********
( -0.01348 -0.00037 0.25915) : ********
( 0.00041 -0.00367 0.24924) : ********
( 0.25153 0.50329 0.00036) : ********
( 0.24426 0.49921 0.00022) : ********
( 0.25803 0.50157 0.00149) : ********
( -0.00390 0.23048 0.00354) : ********
( -0.00150 0.24029 -0.00595) : ********
( 0.00078 0.21073 -0.00847) : ********
( 0.00392 0.77007 -0.00689) : ********
( 0.00425 0.76215 0.00538) : ********
( -0.00021 0.79124 0.01120) : ********
( 0.75118 0.49387 0.00163) : ********
( 0.75716 0.49897 -0.00493) : ********
( 0.73944 0.49710 -0.00231) : ********
( 0.49504 0.49691 0.73127) : ********
( 0.50206 0.49374 0.76270) : ********
( 0.50223 0.50830 0.76336) : ********
( 0.00800 0.49206 0.75869) : ********
( 0.01003 0.50601 0.74986) : ********
( -0.01227 0.50598 0.75131) : ********
( 0.00031 0.00077 0.00151) : ********
( -0.01059 -0.00612 0.00156) : ********
( -0.00720 -0.00230 0.00518) : ********
( -0.00123 0.00201 -0.00043) : ********
( -0.00408 0.00759 -0.00379) : ********
( 0.00151 0.50008 0.49804) : ********
( -0.00003 0.48250 0.49152) : ********
( -0.00619 0.50827 0.50128) : ********
( -0.00125 0.49783 0.49270) : ********
( -0.00084 0.49977 0.49815) : ********
( 0.49901 0.00165 0.50304) : ********
( 0.47959 -0.00260 0.49375) : ********
( 0.49419 0.01705 0.49973) : ********
( 0.50362 -0.00125 0.49850) : ********
( 0.49153 -0.00428 0.49863) : ********
( 0.49974 0.50025 -0.01028) : ********
( 0.48089 0.49569 -0.00573) : ********
( 0.49764 0.48868 0.00175) : ********
( 0.50621 0.49559 0.00309) : ********
( 0.49878 0.50121 -0.00926) : ********
( 0.24942 0.75981 0.77188) : ********
( 0.24594 0.25787 0.75175) : ********
( 0.24841 0.24279 0.22486) : ********
( 0.21921 0.73410 0.27198) : ********
( 0.75578 0.73508 0.25185) : ********
( 0.75634 0.24181 0.22762) : ********
( 0.76082 0.25475 0.72660) : ********
( 0.75520 0.75712 0.77126) : ********

-------------------------------------------------------------------
WANNIER : 1986.56s CPU 2065.16s WALL ( 1 calls)
-------------------------------------------------------------------

Dipole matrix elements calculated


Calculating kgmap

Progress kgmap: ########################################
kmaps : 1.73s CPU 3.37s WALL ( 1 calls)
Symmetries of Bravais lattice: 48
Found identity + ( 0.0000 -0.5000 -0.5000) symmetry
This is a supercell, fractional translations are disabled
Symmetries of crystal: 48


===================================================================
irreducible q point # 1
===================================================================

Symmetries of small group of q: 48
in addition sym. q -> -q+G:

Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix

q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )


===================================================================
irreducible q point # 2
===================================================================

Symmetries of small group of q: 16
in addition sym. q -> -q+G:

Number of q in the star = 3
List of q in the star:
1 0.000000000 0.000000000 -0.500000000
2 0.000000000 -0.500000000 0.000000000
3 -0.500000000 0.000000000 0.000000000
Message from routine init_vloc:
Interpolation table for Vloc re-allocated

q( 2 ) = ( 0.0000000 0.0000000 -0.5000000 )
q( 3 ) = ( 0.0000000 -0.5000000 0.0000000 )
q( 4 ) = ( -0.5000000 0.0000000 0.0000000 )


===================================================================
irreducible q point # 3
===================================================================

Symmetries of small group of q: 16
in addition sym. q -> -q+G:

Number of q in the star = 3
List of q in the star:
1 0.000000000 -0.500000000 -0.500000000
2 -0.500000000 -0.500000000 0.000000000
3 -0.500000000 0.000000000 -0.500000000

q( 5 ) = ( 0.0000000 -0.5000000 -0.5000000 )
q( 6 ) = ( -0.5000000 -0.5000000 0.0000000 )
q( 7 ) = ( -0.5000000 0.0000000 -0.5000000 )


===================================================================
irreducible q point # 4
===================================================================

Symmetries of small group of q: 48
in addition sym. q -> -q+G:

Number of q in the star = 1
List of q in the star:
1 -0.500000000 -0.500000000 -0.500000000

q( 8 ) = ( -0.5000000 -0.5000000 -0.5000000 )

Writing epmatq on .epb files


The .epb files have been correctly written


Band disentanglement is used: nbndsub = 100
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 343
Number of WS vectors for phonons 27
Number of WS vectors for electron-phonon 27
Maximum number of cores for efficient parallelization 2916
Results may improve by using use_ws == .TRUE.

Inside velocity step 1


Velocity matrix elements calculated


Bloch2wane: 1 / 8
Bloch2wane: 2 / 8
Bloch2wane: 3 / 8
Bloch2wane: 4 / 8
Bloch2wane: 5 / 8
Bloch2wane: 6 / 8
Bloch2wane: 7 / 8
Bloch2wane: 8 / 8
Bloch2wanp: 1 / 1

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Dear Nikhitha,

Yes, the wannierization procedure fails in this case - the spreads are very large:

Wannier Function centers (cartesian, alat) and spreads (ang):

( 0.76356 0.00189 -0.00963) : ********

As a first step, could you try the same wannierization (if you are sure that the initial projections are indeed good), but with explicitly excluding the bands you don't to be wannierized with the flag: bands_skipped.
When you manage to tweak you wannierization parameters and obtain finite spreads, you can examine the wannierized band structure to make sure the bands look good.

Hope it helps!

Nina.

Dear Nina,

Thank you for replying to my post. I had tried skipping around 10 bands but ended up with the same error. I did not want a coarser band structure so I didnt try skipping more. Would you recommend skipping more? Thanks.