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How to restart EPW calculations in the following two cases? 
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Joined: Mon Dec 18, 2017 5:19 am
Posts: 20
University: Jinan University
Post How to restart EPW calculations in the following two cases?
Dear all,

I have a question about how to restart the calculation in the following two cases:
(1) Calculations of prefix.epb*. I do not find any related input tags about this topic.
(2) Interpolations on the fine k- and q-grid. I try to restart from a crashed interpolation calculation, but I failed.
First, I start a new calculation by setting the following tags:
Code:
epbwrite='false'
epbread='false'
epwwrite='true'
epwread='false'
etf_mem     = 1
ep_coupling = .true.
elph        = .true.
wannierize  = .true.
restart=.true.
restart_freq = 10

The calculation stop at the process of interpolation. Then, I change the related tags to restart the calculation
Code:
epbwrite='false'
epbread='false'
epwwrite='false'
epwread='true'
etf_mem     = 1
ep_coupling = .true.
elph        = .true.
wannierize  = .false.
restart=.true.
!restart_freq = 10

But the restarting calculation always failed, and the last several lines read:
Code:
141      Number of ep-matrix elements per pool :        84375 ~=  659.18 Kb (@ 8 bytes/ DP)
142      Restart from:         41/     18000
143
144      ismear =     1 iq =      41 coord.:   0.00000  0.06667  0.00000 wt:   0.00006
145      -------------------------------------------------------------------


The standard output reads:
Code:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
epw  000000000050B517  selfen_phon_q_            348  selfen_phon.f90
epw  0000000000494B5C  ephwann_shuffle_         1004  ephwann_shuffle.f90
epw  000000000047A5CD  elphon_shuffle_wr         766  elphon_shuffle_wrap.f90
epw  0000000000441571  MAIN__                    150  epw.f90
epw  000000000044062C  Unknown               Unknown  Unknown
libc.so.6          00000039C9A1ECDD  Unknown               Unknown  Unknown
epw_debug_2018022  0000000000440529  Unknown               Unknown  Unknown


Can anyone help me?


Sat Oct 20, 2018 3:45 pm
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