weird symmetry problem with electric fields (lelfield
Posted: Fri Feb 02, 2018 2:35 pm
Dear all,
I am currently trying to calculate the effect of an electric field (PWSCF: lelfield-.t., efield_cart(3)=0.002). When run without field the absorption spectrum (-o c) looks quite nice, but when the lelfield is turned on, it seems that QE messes up the kpoints and I am left with an error complaining about
interestingly the nscf k points (manual input) are the same and so are the scf/nscf kpoints from the output. However, above section from thh run without field reads
i.e. the BZ points are different.
does anyone know a remedy to this behavior?
scf/nscf/yambo report files are attached, the PP is from the ONCV repository and the system is a double layer of graphene.
Any help is greatly appreciated!
Best,
Chris
I am currently trying to calculate the effect of an electric field (PWSCF: lelfield-.t., efield_cart(3)=0.002). When run without field the absorption spectrum (-o c) looks quite nice, but when the lelfield is turned on, it seems that QE messes up the kpoints and I am left with an error complaining about
Code: Select all
[03] Transferred momenta grid
=============================
IBZ Q-points : 7
BZ Q-points : 12
Q [00001] : 0.00 0.00 0.00 (iku) * weight 0.08333
Q [00002] : 0.08333 0.16667 0.00000 (iku) * weight 0.166667
Q [00003] : 0.166667 0.333333 0.000000 (iku) * weight 0.166667
Q [00004] :-0.250000 -0.500000 0.000000 (iku) * weight 0.08333
Q [00005] : 0.250000 0.166667 0.000000 (iku) * weight 0.166667
Q [00006] : 0.333333 0.333333 0.000000 (iku) * weight 0.166667
Q [00007] : 0.500000 0.333333 0.000000 (iku) * weight 0.166667
Q [00001] : 0.00 0.00 0.00 (cc ) * weight 0.08333
Q [00002] : 0.04318 0.07478 0.00000 (cc ) * weight 0.166667
Q [00003] : 0.086354 0.149569 0.000000 (cc ) * weight 0.166667
Q [00004] :-0.129531 -0.224353 0.000000 (cc ) * weight 0.08333
Q [00005] : 0.129531 0.074785 0.000000 (cc ) * weight 0.166667
Q [00006] : 0.172707 0.149569 0.000000 (cc ) * weight 0.166667
Q [00007] : 0.259061 0.149569 0.000000 (cc ) * weight 0.166667
:: Indices: polarization function
[ERROR] STOP signal received while in :[03] Transferred momenta grid
[ERROR] Error search for G=G1-G2 !!
Code: Select all
IBZ Q-points : 7
BZ Q-points : 36
Q [00001] : 0.00 0.00 0.00 (iku) * weight 0.02778
Q [00002] : 0.08333 0.16667 0.00000 (iku) * weight 0.166667
Q [00003] : 0.166667 0.333333 0.000000 (iku) * weight 0.166667
Q [00004] :-0.250000 -0.500000 0.000000 (iku) * weight 0.08333
Q [00005] : 0.250000 0.166667 0.000000 (iku) * weight 0.166667
Q [00006] : 0.333333 0.333333 0.000000 (iku) * weight 0.333333
Q [00007] : 0.500000 0.333333 0.000000 (iku) * weight 0.05556
Q [00001] : 0.00 0.00 0.00 (cc ) * weight 0.02778
Q [00002] : 0.04318 0.07478 0.00000 (cc ) * weight 0.166667
Q [00003] : 0.086354 0.149569 0.000000 (cc ) * weight 0.166667
Q [00004] :-0.129531 -0.224353 0.000000 (cc ) * weight 0.08333
Q [00005] : 0.129531 0.074784 0.000000 (cc ) * weight 0.166667
Q [00006] : 0.172707 0.149569 0.000000 (cc ) * weight 0.333333
Q [00007] : 0.259061 0.149569 0.000000 (cc ) * weight 0.05556
:: Indices: polarization function
:: Indices: Self-Energy
does anyone know a remedy to this behavior?
scf/nscf/yambo report files are attached, the PP is from the ONCV repository and the system is a double layer of graphene.
Any help is greatly appreciated!
Best,
Chris