Yambo Community Forum

Posted: **Thu Oct 31, 2024 7:13 am**

Dear All,
I am a new user of Yambo. Yambo is really good code and I had practiced all the tutorial and it worked very well.
For my work I am using Yambo practice. My system is Si. I have used set force_symmorphic=.true. in NSCF and nk=1 in DVSCF calculation，but an error occurred while generating yambo's input file。I have tried this calculation 10 times on the yambo website and I get the same error. I have mentioned my input below, please check.
Please let me know you suggestions.

Thank you for your time and help.

Best,
tom

Code: Select all

&inputph
           verbosity = 'high'
              tr2_ph = 1e-12
              prefix = 'si'
            fildvscf = 'si-dvscf'
              fildyn = 'si.dyn'
     electron_phonon = 'yambo',
               epsil = .false.
               trans = .false.
               ldisp = .false.
               qplot = .true.
/
8
       0.000000000  0.000000000  0.000000000 1
       -0.124999970  -0.124999970 0.125000000 1
      0.249999940 0.249999940  -0.250000000 1
       -0.249999940  0.000000000  0.000000000 1
       -0.375000030  -0.125000060 0.124999970 1
       0.000000000 0.249999940  -0.250000000 1
      0.499999881  0.000000000  0.000000000 1
      0.499999881  -0.249999955  0.000000000 1

Code: Select all

 [ERROR] STOP signal received while in[08] == Q-points list in Yambo (iku units) ==

 [ERROR] Error expanding GKKP: please set force_symmorphic=.true. in NSCF and nk=1 in DVSCF calculation

Posted: **Thu Oct 31, 2024 11:24 am**

Dear Tom

did you follow the tutorial on El-Ph?

https://wiki.yambo-code.eu/wiki/index.p ... n_Coupling

and used ypp_ph to generate the list of q-points?

let me know
best
Claudio

Posted: **Fri Nov 01, 2024 2:06 am**

Dear claudio，
Thank you very much for your reply. In order to understand each parameter in yambo, I trained according to the operation process given by the official website. In the tutorial mentioned in your reply, I have used the command ypp_ph to generate a list of Q points, but the problem is still there, I will show you the input and output files respectively， you can check it。
When I run “import in Yambo” term the ELPH databases will stops and an error will be reported. I am going to calculate it again according to the official website tutorial. I have calculated it more than ten times before, but I still can't find the location of the problem.

Code: Select all

<---> ELPH databases: transfer and I/O |                                        | [000%] --(E) --(X)

ypp.in

Code: Select all

# Version 5.2.3 Revision 22799 Hash (prev commit) bad66dc080          
#                        Branch is                                    
#                MPI+SLK+HDF5_MPI_IO Build                            
#                http://www.yambo-code.eu                             
#
bzgrids                          # [R] BZ Grid generator
Q_grid                           # [R] Q-grid analysis
OutputAlat= 5.1310000             # [a.u.] Lattice constant used for "alat" ouput format
#NoWeights                     #  Do not print points weight
cooIn= "rlu"                     # Points coordinates (in) cc/rlu/iku/alat
cooOut= "alat"                    # Points coordinates (out) cc/rlu/iku/alat
ListPts                       #  List the internal q/k points also in the parser format
#ExpandPts                     #  Expand the internal q/k points in the BZ
#ForceUserPts                  #  Do not check the correcteness of the user points
%Qpts                            # Q points list
 0.000000| 0.000000| 0.000000|
%

best
Claudio，

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