Problems with elphon_shuffle_wrap during epw run
Posted: Sun Oct 23, 2016 3:28 pm
Dear all!
I have compiled the latest qe 6.0 with epw and I have successfully run the test suite using mpirun -np 6 npool 6.
Then I tried to move to a material I am currently studying (CsPbBr3). All the calculations are done on rather coarse grids for testing. My goal is to evidence a certain interaction between electron and phonon that I think I see from spectroscopy. I am an experimentalist so please use simple language...
scf on unshifted 6 6 6 grid
ph on nq= 4 4 4
ONCV potentials in GGA-PBE were used. I read on the board here that that *should* work without guarantees.
this gives 18 q-points
then I run a coarse scf 4x4x4 and nscf on a 6x6x6 grid resulting in 216 points (I use nosym=.true. to make sure qe doesnt change into negative coordinates here).
after using pp.py to copying the necessary files I run epw.
it runs until the wannier part where it throws me an error
the corresponding segment tells me:
so I guess it has some problem reading some data but I gave the q-points exactly as in the ph.x output.
If someone could help me out here it would be greatly appreciated!
Yours,
Chris
EPW Input
EPW output
I have compiled the latest qe 6.0 with epw and I have successfully run the test suite using mpirun -np 6 npool 6.
Then I tried to move to a material I am currently studying (CsPbBr3). All the calculations are done on rather coarse grids for testing. My goal is to evidence a certain interaction between electron and phonon that I think I see from spectroscopy. I am an experimentalist so please use simple language...
scf on unshifted 6 6 6 grid
ph on nq= 4 4 4
ONCV potentials in GGA-PBE were used. I read on the board here that that *should* work without guarantees.
this gives 18 q-points
Code: Select all
( 18q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
...
17 -0.468137399 0.234068683 -0.468137399
18 -0.468137399 -0.468137365 -0.468137399then I run a coarse scf 4x4x4 and nscf on a 6x6x6 grid resulting in 216 points (I use nosym=.true. to make sure qe doesnt change into negative coordinates here).
Code: Select all
216
1 0.0000000 0.0000000 0.0000000 1.00
2 0.1666667 0.0000000 0.0000000 6.00
3 0.3333333 0.0000000 0.0000000 6.00
4 0.5000000 0.0000000 0.0000000 3.00
5 0.6666667 0.0000000 0.0000000 0.00 3
....after using pp.py to copying the necessary files I run epw.
it runs until the wannier part where it throws me an error
Code: Select all
At line 200 of file elphon_shuffle_wrap.f90 (unit = 5, file = 'stdin')
Fortran runtime error: End of filethe corresponding segment tells me:
Code: Select all
IF (mpime.eq.ionode_id) then
DO iq = 1, nqc_irr
READ (5,*) xqc_irr (:,iq), wqlist_irr (iq)
ENDDO
ENDIFso I guess it has some problem reading some data but I gave the q-points exactly as in the ph.x output.
If someone could help me out here it would be greatly appreciated!
Yours,
Chris
EPW Input
Code: Select all
--
&inputepw
prefix = 'cspbbr3'
amass(1) = 132.90500
amass(2) = 207.20000
amass(3) = 79.90400
outdir = './'
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
nbndsub = 8
nbndskip = 10
wannierize = .true.
num_iter = 300
!dis_win_max = 26
!dis_win_min = 0
!dis_froz_min= 0
!dis_froz_max= 5
proj(1) = 'random'
iverbosity = 0
elecselfen = .true.
phonselfen = .true.
a2f = .true.
parallel_k = .true.
parallel_q = .false.
fsthick = 6 ! eV
eptemp = 2000 ! K
degaussw = 1.0 ! eV
degaussq = 0.05 ! meV
dvscf_dir = './save'
filukk = './cspbbr3.ukk'
nkf1 = 8 !fine electron grid
nkf2 = 8
nkf3 = 8
nqf1 = 8 !fine phonon grid
nqf2 = 8
nqf3 = 8
nk1 = 6 !nscf_epw = corresponds to the nscf
nk2 = 6
nk3 = 6
nq1 = 4 !ph.in nq1.. corresponds to the nqs list.
nq2 = 4
nq3 = 4
/
18 cartesian
0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 0.234068700
0.000000000 0.000000000 -0.468137399
0.000000000 0.234068683 0.000000000
0.000000000 0.234068683 0.234068700
0.000000000 0.234068683 -0.468137399
0.000000000 -0.468137365 0.000000000
0.000000000 -0.468137365 0.234068700
0.000000000 -0.468137365 -0.468137399
0.234068700 0.000000000 0.234068700
0.234068700 0.000000000 -0.468137399
0.234068700 0.234068683 0.234068700
0.234068700 0.234068683 -0.468137399
0.234068700 -0.468137365 0.234068700
0.234068700 -0.468137365 -0.468137399
-0.468137399 0.000000000 -0.468137399
-0.468137399 0.234068683 -0.468137399
-0.468137399 -0.468137365 -0.468137399EPW output
Code: Select all
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( 1.06545 0.97701 1.04084) : 0.97133
( 0.62096 0.51266 0.53918) : 1.54838
( 0.01670 0.01975 0.09115) : 0.96668
( 0.51907 0.49954 0.27158) : 2.00449
( 1.05265 0.46287 0.49065) : 0.90938
( 0.60080 -0.00267 0.60167) : 0.94371
( 0.61686 0.53875 1.03068) : 1.22948
( 0.48812 0.46477 1.04193) : 1.23779
-------------------------------------------------------------------
WANNIER : 401.95s CPU 403.95s WALL ( 1 calls)
-------------------------------------------------------------------
-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:
Process name: [[50256,1],0]
Exit code: 2
--------------------------------------------------------------------------