problems in dipole calculation using covariant method
Posted: Fri May 19, 2023 2:00 am
Dear developers:
I am trying to calculate BSE on top of PBE+U calculation . So I followed the suggestion using covariant method to calculate dipole matrix. However, yambo complains when reading dipole bases:
[size=85]<01h-04m> P2-hpcc028: [DIP] Checking overlaps header
P2-hpcc028: [ERROR] STOP signal received while in[07] Static Dielectric Matrix
P2-hpcc028: [ERROR] Reading overlaps with (i_sp_pol,ik)= (2,1)[/size]
I checked the output and found :
[WARNING] Covariant Dipoles not in 3d. Assuming non periodic system. Using forth order approximation for covariant dipoles.
I guess yambo may not support 2D covariant method. Further, report in LOG directoy I found:
<58m-02s> P2-hpcc028: [FFT-Oscillators/R space/Real Space] Mesh size: 42 42 150
<58m-11s> P2-hpcc028: Dipoles in real space |##################### | [052%] 02m-35s(E) 04m-55s(X)
It seems yambo regard my 2D system as isolated system even though I set coulmb cutoff and ''slab z'' in my inputfile. It then (I guess) used ''R-space x'' method to calculate dipole matrix ,which caused inconsistency. When I simplely changed back to default method(G-space v) , yambo can successfully run. Could you please offer me some suggestions how to fix this problem?
Best wishes!
I am trying to calculate BSE on top of PBE+U calculation . So I followed the suggestion using covariant method to calculate dipole matrix. However, yambo complains when reading dipole bases:
[size=85]<01h-04m> P2-hpcc028: [DIP] Checking overlaps header
P2-hpcc028: [ERROR] STOP signal received while in[07] Static Dielectric Matrix
P2-hpcc028: [ERROR] Reading overlaps with (i_sp_pol,ik)= (2,1)[/size]
I checked the output and found :
[WARNING] Covariant Dipoles not in 3d. Assuming non periodic system. Using forth order approximation for covariant dipoles.
I guess yambo may not support 2D covariant method. Further, report in LOG directoy I found:
<58m-02s> P2-hpcc028: [FFT-Oscillators/R space/Real Space] Mesh size: 42 42 150
<58m-11s> P2-hpcc028: Dipoles in real space |##################### | [052%] 02m-35s(E) 04m-55s(X)
It seems yambo regard my 2D system as isolated system even though I set coulmb cutoff and ''slab z'' in my inputfile. It then (I guess) used ''R-space x'' method to calculate dipole matrix ,which caused inconsistency. When I simplely changed back to default method(G-space v) , yambo can successfully run. Could you please offer me some suggestions how to fix this problem?
Best wishes!