"Impossible to converge the Fermi Level"

[elena.mol]

Dear all,
I'm finding some problems in running Yambo setup on my system (isolated molecule, only 1 kpoint). Starting from the KSS I previously created with Abinit, I first convert it with a2y and then I run yambo “setup”: in this latter run I get an error like the following:


-------------------------------------------

<09m-08s> P01: Shells finder |################### | [095%] 09m-08s(E) 09m-36s(X)

<10m-07s> P01: Shells finder |####################| [100%] 10m-07s(E) 10m-07s(X)

<10m-07s> [02.04] K-grid lattice





<10m-07s> [02.05] Energies [ev] & Occupations

[ERROR] STOP signal received while in :[02.05] Energies [ev] & Occupations

[ERROR]Impossible to converge the Fermi Level


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In a similar case (same molecule, with slightly smaller cell, and 540 bands instead of 710 in the KSS file) Yambo setup works correctly without any problems.




I'm attaching a .tar file containing:
* writeKSS_710_710.in: input file for writing the KSS file in Abinit (reading in input the DEN file from a previous scf calculation)
* l_dbs
* l_stderr: a2y log file
* yambo.in, l_setup, r_setup: input, report file and log file of Yambo “setup” run
* l_setup_01, r_setup_01, writeKSS.in: Yambo log and report file, and input for Abinit KSS generation, for the “correct” case (smaller cell, fewer bands)
* config/setup and config/report from Yambo installation
* LIST_log: file list


Please note that my system is charged +1, i.e. it lacks 1 electron (correct electron n. = 470), so I usually change the number of electrons by hand in the initial yambo.in file, and this trick seems to work: in the following runs (in the case which runs with no errors) Yambo calculates correct occupations for 470 ekectrons, although it reports an incorrect elctron number 471 (probably copying it from some initial un-modified input?)



Do you have any idea on what can be the cause of this error "Impossible to converge the Fermi Level"?
Let me know if you need any further info, input files etc.



Many thanks in advance
Elena Molteni
Department of Physics
University of Milan
via Celoria, 16
20133, Milan, Italy

[Daniele Varsano]

Dear Elena,

I presume that the error is due to the fact that you have different number of electrons in
the s.db1 and input file. Can you look at what's written in the s.db1 (yambo -D) in the
case where it is working?

The problem it looks to be searched in the a2y interface (or in the KSS file), as yambo should read from there
the number of electrons.

Cheers,

Daniele