error in runing yambo

[samaneh]

Hi there,
I have calculated silicon bulk structure (scf & nscf) using Quantum espresso.
When I run yambo it has the error:
<---> [01] Files & I/O Directoriesforrtl: severe (2): not implemented
Would you please guide me more about it?!
Thank you

[Daniele Varsano]

Dear Samaneh,
please fill your signature with your name and affiliation, this is a rule of the forum.
Next, have a look to the read me for posting.
So, in order to receive help you have to provide all information that can be useful to spot the problem.
What step did you followed? Did you run the p2y interface? Did you get any problem in that?
What kind of calculation are you running?
Please provide more info and we will try to help you.
Cheers,
Daniele

[samaneh]

Dear Daniele,
I have done the way like this:
1- p2y -S -N
2- yambo
3- yambo -g n -p p
4- yambo (the problem appear in this stage! ! !)
Thank you so much
S. Samaneh Ataei PhD student of Condensed Matter at University of Tehran, Tehran, Iran.
samaneh.ataei@ut.ac.ir

[Daniele Varsano]

Dear Samaneh,
please look to the tutorial in order to initialize the calculations.
afte the p2y interface: you need to initialize the database.
Please follow this steps:
1- p2y -S -N
2- yambo -i
3. yambo
4- yambo -x -g n -p p
5- yambo

if you encounter the problem (as I think) in step 3 please post:
1. Version of the code you are using
2. standard output after step 1
3. Standard output l_setup and report r_setup after step 3
if this is ok and stop at step 5, please post
1. Version of the code
2. input file
3. all the reports and standard outputs

Best,
Daniele

[samaneh]

Hi Daniele
Runing (yambo-3.3.0-rev41) stops at step 5! !
As you mentioned I have attached all the essential files.
Thank you
Best regards
S. Ataei

[Daniele Varsano]

Dear S. Atei,
I can't see nothing strange in your report files.
Can you please post your config.log file and the outcome of the following command:

Code: Select all

ls ./SAVE

and

Code: Select all

yambo -D

Next please post also your qe input files (with pseudopotentials) in the case I need to reproduce your error.
Cheers,
Daniele

[samaneh]

Hi Daniele,
ls ./SAVE
db.gops s.wf_fragments_16_1 s.wf_fragments_26_1
db.kindx s.wf_fragments_17_1 s.wf_fragments_27_1
s.db1 s.wf_fragments_18_1 s.wf_fragments_28_1
s.wf s.wf_fragments_19_1 s.wf_fragments_29_1
s.wf_fragments_10_1 s.wf_fragments_20_1 s.wf_fragments_3_1
s.wf_fragments_1_1 s.wf_fragments_2_1 s.wf_fragments_4_1
s.wf_fragments_11_1 s.wf_fragments_21_1 s.wf_fragments_5_1
s.wf_fragments_12_1 s.wf_fragments_22_1 s.wf_fragments_6_1
s.wf_fragments_13_1 s.wf_fragments_23_1 s.wf_fragments_7_1
s.wf_fragments_14_1 s.wf_fragments_24_1 s.wf_fragments_8_1
s.wf_fragments_15_1 s.wf_fragments_25_1 s.wf_fragments_9_1

yambo -D
[RD./SAVE//s.db1]-------------------------------------------
Bands : 30
K-points : 29
G-vectors [RL space]: 10849
Components [wavefunctions]: 360
Symmetries [spatial+T-rev]: 48
Spinor components : 1
Spin polarizations : 1
Temperature [ev]: 0.000000
Electrons : 8.000000
WF G-vectors : 515
Max atoms/species : 2
No. of atom species : 1
Magnetic symmetries : no
- S/N 006380 --------------------------- v.03.03.00 r.1887 -
[RD./SAVE//s.wf]--------------------------------------------
Bands in each block : 30
Blocks : 1
- S/N 006380 --------------------------- v.03.03.00 r.1887 -
[RD./SAVE//db.kindx]----------------------------------------
Polarization last K : 29
QP states : 1 29
X grid is uniform :yes
BS scattering :no
- S/N 006380 --------------------------- v.03.03.00 r.1887 -
Also I've attached the inputfiles.
Thank you
Best regards
S. Ataei

[Daniele Varsano]

Dear Samaneh,
you can fill your name and affiliation in the signature of your profile.
From what you posted again I cannot see any wrong, and it is very strange you can run the setup and not the following input.
I still not have reproduced your error for lack of time.
In any case, this kind of error looks me some compiler problem. From the error it looks you are using intel compiler right?
Please post your config.log file, even if I do not know if it will help us to spot the problem.
In the meanwhile I suggest you also to try to recompile the code with another compiler (e.g. gfortran) and look if the problem persist.
Best,

Daniele

[Davide Sangalli]

Dear Samaneh,
I see you are using a gipaw PSP: Si.pbe-mt_gipaw.UPF

These pseudo-potentials are not supported by yambo. You should alsays use norm-conserving pseudo-potentials.
http://www.yambo-code.org/theory/FAQ.php

Try to change your pseudo and check if this solves the problem.

Best regards,
Davide