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Missing information after restart 
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Joined: Fri Apr 08, 2016 11:02 pm
Posts: 85
Post Missing information after restart
Dear EPW Users,

I have installed qe-6.0/EPW-4.1.0. When restarting with an arbitrary number of cpus from the epmatwp1 file with the following settings:

Code:
epbwrite    = .false.
epbread     = .false.
kmaps       = .true.
epwwrite    =  .false.
epwread     =  .true.
wannierize  = .false.


The run continues but some pieces of information are missing. For example, for diamond, nsym=48 but in the restart run, it is reset to 1. wkf(ikk) also returns inconsistent values with the filkf file. What would be the best way to restore that information in the restart?

One way would be to reread the input file and do the symmetry analysis in the SUBROUTINE "epw_setup_restart" but this may be the longer way.

I would appreciate any feedback on this matter.


Thank you,

Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada


Fri Oct 14, 2016 10:29 pm
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 575
University: Oxford
Post Re: Missing information after restart
Dear Vahid,

As written in the code when you do a restart
Code:
     ------------------------------------------------------------------------
                   RESTART - RESTART - RESTART - RESTART
     Restart is done without reading PWSCF save file.
     Be aware that some consistency checks are therefore not done.
     ------------------------------------------------------------------------


all the crystals and symmetry informations are not computed/read from file.

However, some informations required for the fine grid interpolations are stored on file.
The new file is call "crystal.fmt". Symmetries are not stored in that file since symmetry is not used at the moment during the fine grid interpolation.

wkf should however be correct. What do you mean by "inconsistent"?

Best,

Samuel

_________________
Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK


Sat Oct 15, 2016 2:05 pm
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Joined: Fri Apr 08, 2016 11:02 pm
Posts: 85
Post Re: Missing information after restart
Dear Samuel,

When I add the following lines in the ephwann_shuffle.f90, I get wkf values different from the one in the filkf file:

Code:
DO ik = 1, nkqtotf/2
   ikk = 2 * ik - 1
   IF (mpime .eq. ionode_id) THEN
       write(*,*) wkf(ikk)
   ENDIF
ENDDO


For symmetry inclusion in the restart, I guess I need to reread the epw.in file and redo the symmetry analysis.

Thank you for your input.

Vahid


Sat Oct 15, 2016 3:52 pm
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Joined: Wed Jan 13, 2016 7:25 pm
Posts: 575
University: Oxford
Post Re: Missing information after restart
you got me scared ....

I made a quick test and it works for me.

Using the following filkf file:
Code:
5 crystal
0.0 0.0 0.0 0.1
0.1 0.2 0.2 0.2
0.2 0.2 0.3 0.3
0.5 0.5 0.5 0.1
0.0 0.2 0.2 0.3


I get with the full calculation:
Code:
iq            1
ik            1
wkf(ikk)   0.20000000000000001
iq            1
ik            2
wkf(ikk)   0.40000000000000002
iq            1
ik            3
wkf(ikk)   0.59999999999999998
iq            1
ik            4
wkf(ikk)   0.20000000000000001
iq            1
ik            5
wkf(ikk)   0.59999999999999998


There is off course a factor 2 (see the EPW paper for more info).

Now if I run a restart calculation I get:
Code:
iq            1
ik            1
wkf(ikk)   0.20000000000000001
iq            1
ik            2
wkf(ikk)   0.40000000000000002
iq            1
ik            3
wkf(ikk)   0.59999999999999998
iq            1
ik            4
wkf(ikk)   0.20000000000000001
iq            1
ik            5
wkf(ikk)   0.59999999999999998


Best,

Samuel

_________________
Dr. Samuel Poncé
Department of Materials
University of Oxford
Parks Road
Oxford OX1 3PH, UK


Sat Oct 15, 2016 5:29 pm
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Joined: Fri Apr 08, 2016 11:02 pm
Posts: 85
Post Re: Missing information after restart
Dear Samuel,

My apologies. I did not consider the factor of 2.
I am sorry about the scare.

Vahid


Sat Oct 15, 2016 5:51 pm
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