NetCDF: NC_UNLIMITED

[deliciousnai]

Dear Developers,

I want to study optical spectrum with GW-BSE correction in pure GaN and AlGaN with ratio Al to Ga 1:7, 1:3 and 1:1. I don't have any problem with pure GaN and 1:1 AlGaN (maybe there is some physical problem which I can consult with my professor), however, I got some problem when I calculate the 1:7 AlGaN.

[ERROR] STOP signal received while in :[05] Dynamic Dielectric Matrix (PPA)
[ERROR][NetCDF] NetCDF: NC_UNLIMITED in the wrong index

I use Yambo 4.1.1 with yambo-py help to generate input (because manual converge test is such a pain), I wonder if the problem is insufficient memory?

Since my zipped QE input files (scf and nscf) and GW-converge input files exceed allowed size, please download the tar file here:
https://drive.google.com/open?id=0B_FpA ... mxsaHl4Wmc

Another question for 1:1 AlGaN, will it be a problem if I use same input with GaN? I suppose since the QE input almost same, the yambo-py will generate same yambo input (the number of k points and number atom exactly same, since Ga and Al have same electron valence hence they have a same number of bands too), but I keep wondering if its alright or not.

Regards,

Naima.

[Daniele Varsano]

Dear Naima,
can you post just the input/report/output of the run where you encounter the problem?

Best,
Daniele

[deliciousnai]

Dear Daniele,

for nscf input:

Code: Select all

&control
         calculation = 'nscf'
              prefix = 'gan'
          pseudo_dir = './pseudos'
	      outdir = './outdir'
           verbosity = 'high'
          wf_collect = .true.
/&end
&system
                   A = 6.378
                   B = 6.378
                   C = 5.185
               cosAB = -0.5
               cosBC = 0
               cosAC = 0
             ecutwfc = 60
    force_symmorphic = .true.
         occupations = 'fixed'
               ibrav = 4
                 nat = 16
                nbnd = 60
                ntyp = 3
/&end
&electrons
      diago_full_acc = .true.
            conv_thr = 1e-08
/&end
ATOMIC_SPECIES
   Al   26.98154  Al.pbe-mt_fhi.UPF
  Ga   69.723    Ga.pbe-mt_fhi.UPF
   N 14.00674     N.pbe-mt_fhi.UPF
ATOMIC_POSITIONS { crystal }
Ga       0.000924955   0.001801040  -0.003730560
Al       0.166683664   0.333316336   0.502241014
Ga       0.500016368  -0.000016368  -0.004029008
Ga       0.667018042   0.333984518   0.494987756
Ga       0.000925105   0.499074895  -0.003731056
Ga       0.166015482   0.832981958   0.494987756
Ga       0.498198960   0.499075045  -0.003730560
Ga       0.667018479   0.832981521   0.494987166
N        0.004535075   0.009021145   0.381205361
N        0.166684222   0.333315778   0.868124848
N        0.500016156  -0.000016156   0.378497621
N        0.667110531   0.334170673   0.879260063
N        0.004534069   0.495465931   0.381204811
N        0.165829327   0.832889469   0.879260063
N        0.490978855   0.495464925   0.381205361
N        0.667110710   0.832889290   0.879259363
K_POINTS { automatic }
 12 12  1  0  0  0

here one of the input for my converge test (BndsRnXp= 1 | 10)

Code: Select all

em1d
gw0
HF_and_locXC
ppa
% XfnQP_Wv
 0.0 | 0.0 | 0.0 |   
%
BoseCut = 0.100000 
GfnQP_Wc_E = 0.000000 eV
% XfnQP_Wc
 0.0 | 0.0 | 0.0 |   
%
DBsFRAGpm =     'none'
% QpntsRXp
 1 | 74 |   
%
BoseTemp = -1.000000 eV
ElecTemp = 0.000000 eV
NGsBlkXp = 0 Ry
% LongDrXp
 1.0 | 0.0 | 0.0 |   
%
CGrdSpXp = 100.000000 
NLogCPUs = 0.000000 
FFTGvecs = 10921.000000 RL
StdoHash = 40.000000 
XTermKind =     'none'
GDamping = 0.100000 eV
DBsIOoff =     'none'
GfnQP_Wv_E = 0.000000 eV
% GbndRnge
 1 | 10 |   
%
XfnQP_Wc_E = 0.000000 eV
% GfnQP_Wv
 0.0 | 0.0 | 0.0 |   
%
% EhEngyXp
 -1.000000 | -1.000000 |  eV 
%
dScStep = 0.100000 eV
% QPkrange
 74 | 74 | 4 | 5 |   
%
Nelectro = 64.000000 
% BndsRnXp
 1 | 10 |   
%
DysSolver =        'n'
XfnQPdb =     'none'
% GfnQP_Wc
 0.0 | 0.0 | 0.0 |   
%
GfnQPdb =     'none'
EXXRLvcs = 10 Ry
kind =       'BG'
XfnQP_Z = (1.000000,0.000000) 
XTermEn = 40.817080 eV
XfnQP_Wv_E = 0.000000 eV
% XfnQP_E
 0.0 | 1.0 | 1.0 |   
%
GfnQP_Z = (1.000000,0.000000) 
GTermEn = 40.817080 eV
OccTresh = 0.000010 
% GfnQP_E
 0.0 | 1.0 | 1.0 |   
%
GTermKind =     'none'
XfnQP_N = 1.000000 
GfnQP_N = 1.000000 
PPAPntXp = 27.211380 eV
X_all_q_nCPU_LinAlg_INV = 1.000000

the log file and report file for this input is in the attachment

I also did converge test for EXXRLvcs, GbndRnge and NGsBlkXp (just like the tutorial suggest) and all of them gave almost same result at last row:

[ERROR] STOP signal received while in :[05] Dynamic Dielectric Matrix (PPA)
[ERROR][NetCDF] NetCDF: NC_UNLIMITED in the wrong index

Regards,

Naima.

[Daniele Varsano]

Dear Naima,
I can see a couple of inconsistencies in your input file:

1)

Code: Select all

 kind =       'BG'

There is no variable named just kind in Yambo, probably here you wanted to use the XTermKind, this activates the terminator technique in the response function in order to accelerate in any case I suggest you to not use it if it is not needed and you do not know exactly what you are doing.
Moreover:
2)

Code: Select all

NGsBlkXp = 0 Ry 

this does not make sense. Set a valid number either in Ry or in RL.

I suggest you to remove old databases ndb.*
and generate your input file from scratch by using yambo command lines:
yambo -x -p p -g n
edit your inout variables and run yambo, post it again your input/report/output file if the problem persists.

Best,
Daniele

[deliciousnai]

Dear Daniele,

I generate input using yambo -x -g n -p p and put NGsBlkXp = 10 Ry
and the same problem still exist...

I attached the new input, log file and output

Regards,
Naima.

[Daniele Varsano]

Dear Naima,

you have 32 occupied states:

Code: Select all

States summary         : Full        Metallic    Empty
                           0001-0032               0033-0060

The response function is built by considering electron-hole transitions, or if you want considering pairs of occupied and empty states.
So at least 1 unoccupied state need to be cosidered and this is not the case wit your input file:

Code: Select all

% BndsRnXp
   1 |  10 |                 # [Xp] Polarization function bands
%

So raise the number of bands including some unoccupied state. Next the number of bands it is a parameter to be converged.
Best,
Daniele

[deliciousnai]

Dear Daniele,

Thank you, it works now

Regards,
Naima.