Yambo Community Forum

Dear yambo developers:

I try to calculate the optical aborption spectrum of Sn3P4. But I get a error information: "Segmentation fault". However, it is fine for Si3P4 system.
I use ABINIT to generate KSS file. I use FHI-LDA pesudopotentials, which are downloaded from ABINIT web.
Could you give some advice? Thanks.

Tieyu lu

a2y -F si3p4_KSS
<---> [01] A(binit) 2 Y(ambo)
<---> Checking input file ...../testo_KSS
<---> DBs path set to :.
<---> KSS Header...abinit version 5.8.4
<---> :: Atoms positions...done
<---> Symmetries...[ID yes]...[INV no]...[TR yes]...[SI no]
<---> RL vectors...done
<---> Energies...done
<---> Report:
<---> :: Electrons : 32.00000
<---> :: Temperature [ev]: 0.000000
<---> :: Lattice factors [a.u.]: 20.50732 20.50732 20.51958
<---> :: K-points : 1
<---> :: Bands : 80
<---> :: Spinor components : 1
<---> :: Spin polarizations : 1
<---> :: Spin orbit coupling : no
<---> :: Symmetries [spatial]: 8
<---> :: [T-rev]: yes
<---> :: Max WF components : 7613
<---> :: RL vectors (WF): 7613
<---> :: RL vectors (CHARGE): 7613
<---> :: XC potential : Perdew & Wang (xc)
<---> :: Atomic species : 2
<---> :: Max atoms/species : 4
<---> == DB1 ...done ==
<---> == DB2 + nlPP ...done ==

yambo -F 02_RPA_no_LF
<---> [01] Job Setup
<---> [02] Input variables setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] RL shells
<05s> Shells finder |####################| [100%] 05s(E) 05s(X)
<05s> [02.04] K-grid lattice
<05s> [02.05] Energies [ev] & Occupations
<05s> [03] Transferred momenta grid
<05s> Incompatible serial number for ./SAVE//db.kindx
<05s> X indexes |####################| [100%] --(E) --(X)
<05s> SE indexes |####################| [100%] --(E) --(X)
<05s> [04] Optics
<05s> Incompatible serial number for ./SAVE//db.ostnts
<05s> [WF loader] Wfs (re)loading |####################| [100%] --(E) --(X)
<05s> [M 0.028 Gb] Alloc KBV (0.026)
<05s> Dipole (T): |####################| [100%] --(E) --(X)
<05s> [M 0.002 Gb] Free KBV (0.026)
<05s> [FFT-X] Mesh size: 25 25 25
<05s> [WF loader] Wfs (re)loading |####################| [100%] --(E) --(X)Segmentation fault

*******************************************
The input file of 02_RPA_no_LF
optics # [R OPT] Optics
chi # [R LR] Linear Response.
% QpntsRXd
1 | 1 | # [Xd] Transferred momenta
%
% BndsRnXd
1 | 1 | # [Xd] Polarization function bands
%
NGsBlkXd= 1 RL # [Xd] Response block size
% EnRngeXd
0.00000 | 24.00000 | eV # [Xd] Energy range
%
% DmRngeXd
0.10000 | 0.10000 | eV # [Xd] Damping range
%
ETStpsXd= 300 # [Xd] Total Energy steps
% LongDrXd
1.000000 | 0.000000 | 0.000000 | # [Xd] [cc] Electric Field
%

Dear Tye Lu,
first of all let me remind you to include your signature in your post, it is mandatory in this forum.

About your segmentation fault, it is due to the fact that you are calculating
the response function without including any unoccupied band.

% BndsRnXd
1 | 1 | # [Xd] Polarization function bands
%

this two number are the first and last band to include in the calculation.

Cheers,

Daniele

Also take note of:

mailoliver wrote: <05s> Incompatible serial number for ./SAVE//db.kindx
<05s> Incompatible serial number for ./SAVE//db.ostnts

which means that you are using the SAVE/db.kindx/ostnts files from a completely different kind of run, yambo version, or perhaps even different system: you should re-calculate them every time, otherwise strange errors or results can occur. Neither file should be too heavy to re-calculate on the fly.
Conor

Dear Developers,

I have same problem with Tye Lu when calculate optical prop. of chalcogenide GeTe4 and GeTe5.
Core database for calculation is generated from PWscf. I attach P2Y, yambo.in, and optical calculation log in logfile.txt.
I would be grateful if you could give me some clues why I get this error.

Thank you very much for your help.

Andi

Dear Andi

In fact the problem with your job is the same. You need to include unoccupied bands to calculate the response. All 170 bands in your case are occupied (you have 340 electrons).
You need to generate a database including unoccupied bands as well.

Best,
m