Yambo Community Forum

Dear develloper and user of yambo
recently (few day ago) i have installed yambo 5.0.1, and i wanted to calculate the optic response ( the dilectric function)
first i did the scf calculation using quantum espresso 7.0/
i start by $HOME/yambo-5.0.1/bin/p2y
then $HOME/yambo-5.0.1/bin/yambo
but when i wanted to calculate the dielectric function using the following commands:
~/yambo-5.0.1/bin/yambo -F yambo.in_IP -o c
~/yambo-5.0.1/bin/yambo -F yambo.in_IP -J Full
i get the following erreur and the program is stopped:

<---> [01] MPI/OPENMP structure, Files & I/O Directories
<---> MPI Cores-Threads : 1(CPU)-8(threads)
<---> [02] CORE Variables Setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] Reciprocal space
<---> [02.04] K-grid lattice
<---> Grid dimensions : 7 10 10
<---> [02.05] Energies & Occupations
<---> [WARNING][X] Metallic system
<---> [03] Transferred momenta grid and indexing
<---> [04] Dipoles
<---> [DIP] Checking dipoles header
<---> [WARNING] DIPOLES database not correct or missing
<---> [x,Vnl] computed using 68 projectors
<---> [WARNING] [x,Vnl] slows the Dipoles computation. To neglect it rename the ns.kb_pp file
<---> Dipoles: P, V and iR (T) | | [000%] --(E) --(X)Erreur de segmentation (core dumped)


this is the scf calculation abot ptse2 which is a semi metal in the bulk


&CONTROL
calculation = 'scf'
restart_mode='from_scratch'
prefix = 'PtSe2'
pseudo_dir = './pseudo/'
wf_collect=.true.
nstep = 200
verbosity = 'high'
/
&SYSTEM
ibrav = 4
a = 3.781106
c = 5.189970
nat = 3
ntyp = 2
force_symmorphic=.true.
ecutwfc = 40
nbnd = 50
/
&ELECTRONS
electron_maxstep = 100
conv_thr = 1.0e-8
/
ATOMIC_SPECIES
Pt 195.084 Pt_ONCV_PBE-1.0.upf
Se 78.96 Se_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS {crystal}
Pt 0.0000000000 0.0000000000 0.0000000000
Se 0.3333333333 0.6666666667 0.7478150000
Se 0.6666666667 0.3333333333 0.2521850000
K_POINTS automatic
10 10 7 0 0 0

can you please help me to figure out where is the problem is it in the instalation of yambo or scf calculation or other
thnaks alot

Dear Sabrine,

please sign your post with your name and affiliation, this is a rule of the forum. you can do once for all by filing your signature in the user profile.

It is possible it is a compilation problem.
I suggest you update to the newest release of the code (5.1) and you can try if compiling it adding in the configure the flag (--enable-int-linalg )
If the problem persists we will need to reproduce your problem.

Best,
Daniele

Dear Daniele,

Thank you very much for your help , i have update the code and it work well now .

sabrine.

Best Regards.

Post doc at 'ecole normale superieur de Paris ,France , ENS , CNRS .