# Raman Tensor of LO-TO mode calculation failed without invoking error message

**URL:** <https://discourse.abinit.org/t/raman-tensor-of-lo-to-mode-calculation-failed-without-invoking-error-message/3647>\
**Category:** Many-body theory\
**Created:** [January 12, 2025, 8:02pm UTC](https://discourse.abinit.org/t/raman-tensor-of-lo-to-mode-calculation-failed-without-invoking-error-message/3647 "2025-01-12T20:02:52Z")\
**Posts on this page:** 2\
**Page:** 1

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**Author:** ![sms](https://discourse.abinit.org/letter_avatar_proxy/v4/letter/s/ecb155/32.png) [@sms](https://discourse.abinit.org/u/sms)\
**Post date:** [January 12, 2025, 8:02pm UTC](https://discourse.abinit.org/t/raman-tensor-of-lo-to-mode-calculation-failed-without-invoking-error-message/3647/1 "2025-01-12T20:02:52Z")

</div>

I am trying to calculate Raman Tensor and Raman Intensities of a 56 atoms size non-magnetic cubic spinel structure. I am using PAW pseudopotentials. The approach is using sternheimer like under Miwa scheme following the tutorial presented in abinit tutorial page (_tnlo\_6.abi_). Below is the input file I am using now.

ndtset 7

#DATASET1 : scf calculation: GS WF in the IBZ  
#\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*  
prtden1 1 # save density on disk, will be used in other datasets  
prtwf1 1 # save WF on disk, will be used in other datasets  
kptopt1 1 # use Irreducible Brillouin Zone (all symmetry taken into account)  
toldfe1 2.0d-7 # SCF convergence criteria (could be tolwfr or tolvrs)

#DATASET2 : non scf calculation: GS WF in half BZ  
#\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*  
getden2 1 # use density from dataset 1  
kptopt2 2 # use Half Brillouin Zone (only time-reversal symmetry taken into account)  
getwfk2 1 # use GS WF from dataset 1 (as input)  
iscf2 -2 # non-self-consistent calculation  
tolwfr2 1.5d-3 # convergence criteria on WF, need high precision for response  
prtwf2 1 # save WF on disk, will be used in other datasets

#DATASET3 : derivative of WF with respect to k points (d/dk)  
#\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*  
getwfk3 2 # use GS WF from dataset 2  
kptopt3 2 # use Half Brillouin Zone (only time-reversal symmetry taken into account)  
rfelfd3 2 # compute 1st-order WF derivatives (d/dk)  
tolwfr3 4.0d-3 # convergence criteria on WF, need high precision for response  
prtwf3 1 # save 1st-order WF on disk, will be used in other datasets

#DATASET4 : response functions (2nd derivatives of E) and corresponding 1st order WF derivatives phonons, electric fields, and strains are all done  
#\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*  
getwfk4 2 # use GS WF from dataset 2  
kptopt4 2 # use Half Brillouin Zone (only time-reversal symmetry taken into account)  
getddk4 3 # use ddk WF from dataset 3 (needed for electric field)  
rfphon4 1 # compute 1st-order WF derivatives with respect to atomic displacements…  
rfelfd4 3 # compute 1st-order WF derivatives with respect to electric field  
rfstrs4 3 # compute 1st-order WF derivatives with respect to strains  
toldfe4 2.0d-4 # SCF convergence criteria (could be tolwfr)  
prepanl4 1 # make sure that response functions are correctly prepared for a non-linear computation  
prtwf4 1 # save 1st-order WF on disk, will be used in other datasets  
prtden4 1 # save 1st-order density on disk, will be used in other datasets

# DATASET5 : 2nd order WF derivatives with respect to k-points (d/dkdk)

* * *

rf2\_dkdk5 1 # compute 2nd-order WF derivatives (d/dkdk)  
getwfk5 2 # use GS WF from dataset 2  
kptopt5 2 # use Half Brillouin Zone (only time-reversal symmetry taken into account)  
getddk5 3 # use 1st-order WF from dataset 3  
prepanl5 1 # compute only needed directions for the non-linear computation  
tolwfr5 4.0d-3 # convergence criteria on WF, need high precision for response  
prtwf5 1 # save 2nd-order WF on disk, will be used in other datasets

#DATASET6 : 2nd order WF derivatives with respect to electric field and k-points (d/dkde)  
#\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*  
rf2\_dkde6 1 # compute 2nd-order WF derivatives (d/dkde)  
getwfk6 2 # use GS WF from dataset 2  
getddk6 3 # use 1st-order WF (d/dk) from dataset 3  
get1den6 4 # use 1st-order densities from dataset 4  
getdelfd6 4 # use 1st-order WF (d/de) from dataset 4  
getdkdk6 5 # use 2nd-order WF (d/dkdk) from dataset 5  
prepanl6 1 # compute only directions needed for nonlinear computation  
kptopt6 2 # use Half Brillouin Zone (only time-reversal symmetry taken into account)  
prtwf6 1 # save 2nd-order WF on disk, will be used in other datasets  
tolwfr6 4.0d-3 # convergence criteria on WF, need high precision for response  
#DATASET7 : 3rd derivatives of E  
#\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*  
getwfk7 2 # use GS WF from dataset 2  
getddk7 3 # use 1st-order WF (d/dk) from dataset 3  
get1den7 4 # use 1st-order densities from dataset 4  
get1wf7 4 # use 1st-order WFs from dataset 4  
getdkde7 6 # use 2nd-order WF (d/dkde) from dataset 6  
kptopt7 2 # use Half Brillouin Zone (only time-reversal symmetry taken into account)  
optdriver7 5 # compute 3rd order derivatives of the energy  
usepead7 0 # no use of pead method, so use full DFPT instead  
d3e\_pert1\_elfd7 1 # activate electric field for 1st perturbation…  
d3e\_pert1\_phon7 1 # …and also atomic displacements…  
d3e\_pert1\_atpol7 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 # …for all atoms (so here only 1 and 2)…  
d3e\_pert2\_elfd7 1 # activate electric field for 2nd perturbation…  
d3e\_pert3\_elfd7 1 # activate electric field for 3rd perturbation…

ecut 60 # this value is very low but is used here to achieve very low calculation times.  
# in a production environment this should be checked carefully for convergence and  
# a more reasonable value is probably around 30  
pawecutdg 120  
pawxcdev 0

ixc 7

ecutsm 0.5  
dilatmx 1.05  
ngkpt 2 2 2 # must be checked carefully for convergence, Raman calculations converge slowly with kpt  
nshiftk 1 # this Monkhorst-Pack shift pattern is used so that the symmetry of the shifted grid  
# is correct. A gamma-centered grid would also have the correct symmetry but would be  
# less efficient.  
shiftk 0 0 0  
nstep 100 # limit number of steps for the tutorial, in general this should be set to its default (30) or higher

#suppress printing of density, wavefunctions, etc except what is  
#explicitly requested above in the ndtset section  
prtwf 0  
prtden 0  
prteig 0

When I submit the job it runs upto **DATASET 4** completely and converges in each dataset. Later when it starts to calculate **DATASET 5** it crashes and doesn’t print any error message at the end. Here’s the few lines from the end -

================================================================================  
== DATASET 5 ==================================================================

- mpi\_nproc: 320, omp\_nthreads: 1 (-1 if OMP is not activated)

— !DatasetInfo  
iteration\_state: {dtset: 5, }  
dimensions: {natom: 56, nkpt: 8, mband: 232, nsppol: 1, nspinor: 1, nspden: 1, mpw: 97137, }  
cutoff\_energies: {ecut: 60.0, pawecutdg: 120.0, }  
electrons: {nelect: 4.64000000E+02, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }  
meta: {optdriver: 1, }  
…

mkfilename : getwfk/=0, take file \_WFK from output of DATASET 2.

mkfilename : getddk/=0, take file \_1WF from output of DATASET 3.

Exchange-correlation functional for the present dataset will be:  
LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7  
Citation for XC functional:  
J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)

Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):  
R(1)= 15.5581242 0.0000000 0.0000000 G(1)= 0.0642751 0.0000000 0.0000000  
R(2)= 0.0000000 15.5581242 0.0000000 G(2)= 0.0000000 0.0642751 0.0000000  
R(3)= 0.0000000 0.0000000 15.5581242 G(3)= 0.0000000 0.0000000 0.0642751  
Unit cell volume ucvol= 3.7659253E+03 bohr^3  
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees

Coarse grid specifications (used for wave-functions):

getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 120 120 120  
ecut(hartree)= 66.150 =\> boxcut(ratio)= 2.10666

Fine grid specifications (used for densities):

## getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 162 162 162 ecut(hartree)= 132.300 =\> boxcut(ratio)= 2.01100

==\> initialize data related to q vector \<==

The list of irreducible perturbations for this q vector is:

================================================================================

* * *

Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000  
Perturbation : 2nd derivative wrt k, idir1 = 1 idir2 = 1

dfpt\_looppert : COMMENT -  
In this case, iscf is set to -3 automatically.  
symkpt : not enough symmetry to change the number of k points.

* * *

* * *

Initialisation of the first-order wave-functions :  
ireadwf= 0

- dfpt\_looppert: read the DDK wavefunctions from file: tnlo\_6o\_DS3\_1WF169

— !BeginCycle  
iteration\_state: {dtset: 5, }  
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 10, }  
tolerances: {tolwfr: 4.00E-03, }  
…

```
 iter 2DEtotal(Ha) deltaE(Ha) residm vres2

```

In this situation how should I proceed? What could be the possible reason of this to get failed? This is the performance of the code -

State: FAILED (exit code 127)  
Nodes: 8  
Cores per node: 40  
CPU Utilized: 191-11:56:47  
CPU Efficiency: 99.25% of 192-22:29:20 core-walltime  
Job Wall-clock time: 14:28:13  
Memory Utilized: 770.98 GB (estimated maximum)  
Memory Efficiency: 38.55% of 1.95 TB (250.00 GB/node)

---

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**Author:** ![beuken](https://discourse.abinit.org/user_avatar/discourse.abinit.org/beuken/32/93_2.png) [@beuken](https://discourse.abinit.org/u/beuken)\
**Post date:** [January 21, 2025, 9:33am UTC](https://discourse.abinit.org/t/raman-tensor-of-lo-to-mode-calculation-failed-without-invoking-error-message/3647/2 "2025-01-21T09:33:49Z")

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Hello,  
The response rate is quite good on this forum…  
If you don’t receive a reply, it may be that no one has an answer ( there have already been 22 views)…  
Kind regards