Yambo Community Forum

Posted: **Tue Apr 20, 2021 12:48 pm**

Dear all,

I am using yambo_sc to calculate the self-consistency GW. However, the self-consistency stopped before the sc porcess.

Here I post the input file:

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cohsex                           # [R][Xp] COlumb Hole Screened EXchange
scrun                            # [R] Self-Consistent Single-Particle Calculations
em1s                             # [R][Xs] Statically Screened Interaction
dipoles                          # [R] Oscillator strenghts (or dipoles)
NLogCPUs=0                       # [PARALLEL] Live-timing CPU`s (0 for all)
PAR_def_mode= "balanced"         # [PARALLEL] Default distribution mode ("balanced"/"memory"/"workload")
DIP_CPU= "7 4 4"                      # [PARALLEL] CPUs for each role
DIP_ROLEs= "k c v"                    # [PARALLEL] CPUs roles (k,c,v)
DIP_Threads=4                    # [OPENMP/X] Number of threads for dipoles
X_and_IO_CPU= "1 1 7 4 4"                 # [PARALLEL] CPUs for each role
X_and_IO_ROLEs= "q g k c v"               # [PARALLEL] CPUs roles (q,g,k,c,v)
X_and_IO_nCPU_LinAlg_INV=-1      # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
X_Threads=4                      # [OPENMP/X] Number of threads for response functions
SE_CPU= "1 7 16"                       # [PARALLEL] CPUs for each role
SE_ROLEs= "q qp b"                     # [PARALLEL] CPUs roles (q,qp,b)
SE_nCPU_LinAlg_DIAGO=-1          # [PARALLEL] CPUs for Linear Algebra (if -1 it is automatically set)
SE_Threads=4                     # [OPENMP/GW] Number of threads for self-energy
Chimod= "HARTREE"                # [X] IP/Hartree/ALDA/LRC/PF/BSfxc
% BndsRnXs
   1 | 172 |                         # [Xs] Polarization function bands
%
NGsBlkXs= 7                Ry    # [Xs] Response block size
% LongDrXs
 1.000000 | 1.000000 | 1.000000 |        # [Xs] [cc] Electric Field
%
XTermKind= "none"                # [X] X terminator ("none","BG" Bruneval-Gonze)
% SCBands
   1 | 172 |                         # [SC] Bands
%
SCIter= 100                      # [SC] SC Iterations
SCRhoTresh= 0.100000E-4          # [SC] Rho convergence threshold
BandMix= 100.0000                # [SC] Band mixing

and it stopped at the following step

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 [06] Self-Consistent NONE
 =========================


 [SC] Self-Consistency (SC)            : yes
 [SC] Restart (quick rebuild)          : no
 [SC] Restart + SC                     : no
 [SC] Non SC single shot               : no
 [SC] Bands                            :    1  172
 [SC] Bands mixing                     :  100.0000
 [SC] Use non-local mixing             : no
 [SC] Preconditioning                  : simple
 [SC] Diagonal approximation           : no
 [SC] N (N-1) order mixing             :  0.500000
 [SC] Imposed accuracy on density      :  0.100000E-4
 [SC]                  on energies     :  0.010000 [eV]

Would you please help me check which input variables is not correct? Here attached the input files for both QE and Yambo. Thank you!

Best regards,
Jason

Posted: **Tue Apr 20, 2021 9:32 pm**

Dear Jason

the self-consistent part is an experimental part of Yambo,
at present we did not write any tutorial on this part and
we do not provide assistance on this part.

In you case you have to specify the self-consistent model you want,
for example for COHSEX you have to add to your input

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yambo_sc -v h+coh+sex -X s -s

I advise you also to reduce the number bands in the self-consistency
and use a smaller the block size

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NGsBlkXs= 3000                mRy    # [Xs] Response block size

if it works at the end of the run you can do a GoWo on top of COHSEX.

good luck

Best
Claudio

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