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[ธนูสิทธิ์ บุรินทร์ประโคน <thanusit@kku.ac.th>]

Dear Matteo 

Thank you very much for you advices. 

I have tried GW calculation with the same input file (with or without
mkmem=0) using paralleised Abinit  V5.4.3, and without commenting the
line number 1236 of the subroutine csigme.F90. The jobs have been
succesfully completed.  This seems OK to me. Is it still better to
comment the line, though?

I'm trying to further increase more nkptgw to cover all k-points used to
generate the KSS file. Hope this works. Thanks to the Abinit team.

Best regards, 
Thanusit Burinprakhon 
 
> On October 9, 2007 6:54:49 PM ICT, "Matteo Giantomassi"
<gmatteo@pcpm.ucl.ac.be> wrote:
> 
> 
> Dear Thanusit,
> 
> The crash is due to the array mpi_enreg%proc_distrb which is allocated 
> inside csigme.F90, but not deallocated before exiting the subroutine.
> 
> As a consequence, when csigme.F90 is called to calculate the GW
corrections 
> for the second point, the code tries to allocate an already allocated
array 
> and the job crashes.
> 
> If I remember well, this problem was fixed in v5.4.0, thus I suggest
using v.5.4.3 
> if you want to use multiple k-points during the same GW calculation,
> 
> Unfortunately, I found that v5.4.3 presents a small problem (not a
BUG) that might 
> lead to a segmentation fault.
> 
> To avoid this problem you have to comment the line number 1236 of the
subroutine 
> screening.F90 that is located in the src/21drive directory.
> 
> Best Regards,
> Matteo Giantomassi
> 
> 
> On Fri, 5 Oct 2007, thanusit@kku.ac.th wrote:
> 
> > Dear All
> >
> > I tried to run GW calculation to Si band structure with the
> > parallelised Abinit:abinip, version 5.3.4. My input file is given
> > below. The predetermined KSS and SCR files: *i_KSS, and *i_SCR were
> > used for the GW calculation input.
> >
> > I've got a problem like this:
> >
> > If only one k-point is set for GW calculation, i.e.
> >
> > nkptgw    1
> > kptgw     0.000000  0.000000 0.000000
> > bdgw      1  10
> >
> > then the calculation was completed nicely.
> >
> > But when I increased the number of k-points to more than 1, for example
> > the gw parameters are set to
> >
> > nkptgw    3
> > kptgw     0.500000  0.500000   0.000000
> >          0.500000  0.000000    0.000000
> >          0.000000  0.000000    0.000000
> > bdgw      1  10
> >          1  10
> >          1  10
> >
> > the abinip couldn't finish the calculation.
> > (Note that all the k-point specified are in the
> > ground state set for constructing the KSS file)
> >
> > I got the messeage at the end of the log file like this:
> >
> > ------------------------------------
> > ...
> > ...
> > sigma : loop over k point, treating k point number    1
> > standard GW with PPM
> > Perturbative Calculation
> > calculating <nk|sigma|nk>
> > k =    0.500   0.500   0.000
> > bands n = from   1 to  10
> >
> > calculation status (   256 to be completed):
> >           1
> > csigme : ik=     1
> >           2
> > csigme : ik=     2
> > ...
> > ...
> > ...
> >
> > csigme : ik=    32
> >          33
> > rank 0 in job 77  tanusit.physics.kku.net_34937
> >  caused collective abort of all ranks
> >  exit status of rank 0: killed by signal 9
> > -------------------------------------------------------
> >
> > Could any one help please?
> >
> >
> > Best regards,
> > Thanusit Burinprakhon
> >
> >
> > My Input file
> > ------------------------------------------------------------------------
> > # Crystalline silicon
> > # Calculation of the GW correction to the Si ground states
> > # Use pre-deterimined KSS and SRC data with GGA
> >
> > mkmem     0
> > kptopt   1
> > ngkpt    4 4 4
> >
> > # GW corrections
> > inclvkb 0
> > optdriver    4
> > getkss       1
> > getscr       1
> > nband        100
> > ecutwfn      5.0
> > ecutsigx     6.0
> >
> > nkptgw    1
> > kptgw     0.000000  0.000000 0.000000
> > bdgw      1  10
> >
> > # Definition of the unit cell: fcc
> > acell  3*5.43 angstrom
> > rprim  0.0  0.5  0.5
> >       0.5  0.0  0.5
> >       0.5  0.5  0.0
> > # Definition of the atom types
> > ntypat  1
> > znucl 14
> >
> > # Definition of the atoms
> > natom 2
> > typat  1 1
> > xred
> >      0.0  0.0  0.0
> >      0.25 0.25 0.25
> >
> > # Definition of the planewave basis set
> > ecut 8.0
> >
> > # Definition of the SCF procedure
> > nstep   100
> > diemac  12.0
> > ixc 11
> > tolwfr  1.0d-10
> > iscf 5
> > nsym 0
> > symmorphi 0
> >
> > ------------------------------
> > End of input files
> >

Dr Thanusit Burinprakhon
Physics Department, Faculty of Science
Khon Kaen university
Khon Kaen, Thailand
40002

tel 00 66 4320-2222 ext. 2248
mobile  00 66 86-8620510