[Wannier] pw2wannier90.x terminates after Amn calculation

Sat Jun 4 10:59:18 CEST 2016

Dear all,

I had asked this question a while ago and am still facing this error.
pw2wannier90.x crashes after the Compute M step with "APPLICATION
TERMINATED WITH THE EXIT STRING: Killed (signal 9)". I would really
appreciate any help.

Thanks,
Vardha.

On Mon, Apr 4, 2016 at 1:00 AM, Varadharajan Srinivasan <
varadharajan.srinivasan at gmail.com> wrote:

> Dear all,
>
> This is in continuation with my request (trail mail below). My attempts to
> run pw2wannier90 on a double perovskite are ending up in a crash at the
> computation of M matrix. I did a little bit of debugging and found out that
> the crash is originating from the following part of the subroutine
> compute_mmn :
>
> 1139       DO nt = 1, ntyp
> 1140          IF (upf(nt)%tvanp ) THEN
> 1141             DO ih = 1, nh (nt)
> 1142                DO jh = 1, nh (nt)
> 1143                   CALL qvan2 (nbt, ih, jh, nt, qg, qgm, ylm)
> 1144                   qb (ih, jh, nt, 1:nbt) = omega * qgm(1:nbt)
> 1145                ENDDO
> 1146             ENDDO
> 1147          ENDIF
> 1148       ENDDO
>
> I put some write statements at various points in the code to track the
> crash and it seems that after looping a few times over ih and jh the code
> crashes (without any clear error message).
>
> I am using a mixture of kjpaw and rrkjus pseudo potentials in my system.
> Could this be the source of the problem? I read in an earlier post that
> USPP and PAW along with non-collinear spin or spinors is not implemented.
> My calculation uses nspin=2 and should not have this issue hopefully.
>
> Would really appreciate any help to track down the error. I am using
> QE-5.1 for my DFT calculations. The MLWF codes along with QE-5.1 seem to
> working for other test cases (BaTiO3, PbTiO3 and I also tried BaFeO3 as a
> spin-polarised case).
>
> Best,
> Vardha.
>
> On Sun, Mar 27, 2016 at 11:38 PM, Varadharajan Srinivasan <
> varadharajan.srinivasan at gmail.com> wrote:
>
>> Dear all,
>>
>> I am facing a very frustrating problem whose origin has been eluding me.
>> I am trying to compute MLWF for a double perovskite system which is a
>> ferrimagnetic insulator. I start by doing an nscf with 9x9x9 k-mesh, then a
>> wannier90,x -pp to generate the nntp file and then a pw2wannier90,x. Here
>> it computes the Amn matrix and then starts the computation of the M matrix
>> but crashes without any error message. I've tried it several times on 64 to
>> 128 processors (with upto 512 GB memory available in the nodes) and get the
>> same problem. I even tried reducing the k-mesh to 8x8x8 but in vain. I
>> attach the win and pw2wan input files below (for the 8x8x8 k-mesh).
>>
>> I would be very grateful if someone can help me figure out what is going
>> wrong here. I am using version 2.0.0 of wannier90 along with qe-5.1 (an
>> older version but currently the more functional one on our cluster).
>>
>> Thanks,
>> Vardha.
>> IISER Bhopal, India.
>>
>> input file for wannier90.x
>> ---------------------------------
>> num_bands         =   114
>> num_wann          =   114
>>
>> #bands_plot        = true
>> #bands_num_points  = 300
>> #bands_plot_project : 50-59
>>
>> #dis_win_max       = 14.0d0
>> #dis_froz_max      = 11.0d0
>> #dis_num_iter      =  1000
>>
>> num_iter          = 1000
>> mp_grid           = 8 8 8
>>
>> #dis_mix_ratio = 1.0
>> translate_home_cell = .true.
>> write_xyz = .true.
>>
>> begin atoms_frac
>> Ca       0.984432491   0.048477445   0.251191257
>> Ca      -0.484432582   0.548477537   0.248808687
>> Zn      -1.030301130   0.088960360  -0.255530584
>> Zn       0.530301078   0.588959551   0.755530723
>> Fe1      0.493555846   0.019726928  -0.001347745
>> Os2     -0.001156021   0.494716020   0.001621897
>> Os3      0.501155940  -0.005284076   0.498378116
>> Fe4      0.006444193   0.519726859   0.501346598
>> O        0.099365991   0.461218172   0.245396389
>> O        0.400633937   0.961218157   0.254603761
>> O       -0.122487446  -0.515716414  -0.245277892
>> O        0.622487602  -0.015716357   0.745278021
>> O        0.710098763   0.285077220   0.055774606
>> O       -0.210098933   0.785077075   0.444225230
>> O       -0.693931902  -0.334335687  -0.049331190
>> O        0.193932221   0.165664570   0.549331614
>> O        0.175100402   0.178285762   0.950125464
>> O        0.324899469   0.678285872  -0.450124955
>> O       -0.196387210  -0.226409454  -0.945282994
>> O        0.696387291   0.273590460   0.445282996
>> end atoms_frac
>>
>> begin projections
>> random
>> end projections
>>
>> begin unit_cell_cart
>> bohr
>> 10.19148602 0.0 0.0
>> 0.0 10.4093715322 0.0
>> 0.0 0.0 14.54694742342
>> end unit_cell_cart
>>
>> begin kpoints
>> <....512 points here generated by kmesh.pl ...>
>> end kpoints
>>
>>
>> pw2wannier90 input file
>> -------------------------------
>>
>> &inputpp
>>    outdir = '/scratch/vardha/czfos/'
>>    prefix = 'CFOS'
>>    seedname = 'czfos_up'
>>    spin_component = 'up'
>>    write_mmn = .true.
>>    write_amn = .true.
>>    write_unk = .false.
>> /
>>
>> pw2wannier90 output (last 20 lines)
>> ---------------------------------------
>>
>>      501
>>      502
>>      503
>>      504
>>      505
>>      506
>>      507
>>      508
>>      509
>>      510
>>      511
>>      512
>>
>>   AMN calculated
>>
>>   ---------------
>>   *** Compute  M
>>   ---------------
>>
>> APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
>>
>>
>>
>>
>
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