Missing information after restart

[Vahid]

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:

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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

[sponce]

Dear Vahid,

As written in the code when you do a restart

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     ------------------------------------------------------------------------
                   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

[Vahid]

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:

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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

[sponce]

you got me scared ....

I made a quick test and it works for me.

Using the following filkf file:

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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:

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 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:

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 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

[Vahid]

Dear Samuel,

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

Vahid