IP absorption

[sabrine]

Dear Dr Daniele,

Thank you very much for your reply , it work well .

i have another question please concerning the Spin-orbit :

Lately, i have preformed a spin-orbit calculation using q.e.
By using yambo i postprocess the DFT output in order to get the independent particle optical dipole matrix elements.
Since my system include the SOC i want to get the SOC contrubution to dipole matrix elements, also yambo can do this with the following input format:

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DipComputed= "R P V"    # [DIP] [default R P V; extra P2 Spin Orb]

But every time i try to include the P2 to the DipComputed ""DipComputed= "R P V P2" it give an error,

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<---> [01] MPI/OPENMP structure, Files & I/O Directories
 <---> [02] CORE Variables Setup
 <---> [02.01] Unit cells
 <---> [02.02] Symmetries
 <---> [02.03] Reciprocal space
 <---> [02.04] K-grid lattice
 <---> Grid dimensions      :   6   6   6
 <---> [02.05] Energies & Occupations
 <---> [WARNING][X] Metallic system
 <---> [03] Transferred momenta grid and indexing
 <---> [04] Dipoles
 <---> [WARNING][DIP] Database not correct or missing. To be computed
 <---> [x,Vnl] computed using 130 projectors
 <---> [WARNING] [x,Vnl] slows the Dipoles computation. To neglect it rename the ns.kb_pp file
 <---> Dipoles: iR, P, V and P2 (T) |                                        | [000%] --(E) --(X)[bizerte:398105] *** Process received signal ***
[bizerte:398105] Signal: Segmentation fault (11)
[bizerte:398105] Signal code: Address not mapped (1)
[bizerte:398105] Failing at address: 0xe8
[bizerte:398105] [ 0] /lib/x86_64-linux-gnu/libpthread.so.0(+0x14420)[0x7f382ad21420]
[bizerte:398105] [ 1] yambo(+0x10420b)[0x55c06c48520b]
[bizerte:398105] [ 2] yambo(+0xf889c)[0x55c06c47989c]
[bizerte:398105] [ 3] yambo(+0x46de5)[0x55c06c3c7de5]
[bizerte:398105] [ 4] yambo(+0x313cec)[0x55c06c694cec]
[bizerte:398105] [ 5] yambo(+0x448ea)[0x55c06c3c58ea]
[bizerte:398105] [ 6] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x7f382a956083]
[bizerte:398105] [ 7] yambo(+0x4499e)[0x55c06c3c599e]
[bizerte:398105] *** End of error message ***
Segmentation fault (core dumped)

so i dont know if i am doing this with right way. could you please show me the right manner of doing this.

i check the p2y and i found that :

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Spin orbit coupling    : yes

also ti excute the cammand in the terminal within the SAVE file:

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ncdump -h ndb.dipoles

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variables:
	float HEAD_VERSION(D_0000000003) ;
	float HEAD_REVISION(D_0000000001) ;
	float SERIAL_NUMBER(D_0000000001) ;
	float SPIN_VARS(D_0000000002) ;
	float HEAD_R_LATT(D_0000000004) ;
	float HEAD_WF(D_0000000001) ;
	float FRAGMENTED(D_0000000001) ;
	float TEMPERATURES(D_0000000002) ;
	float PARS(D_0000000011) ;
	char APPROACH(D_0000000001, D_0000000100) ;
	char KINDS(D_0000000001, D_0000000100) ;
	char WAVE_FUNC_XC(D_0000000001, D_0000000100) ;
	float DIP_iR(D_0000000001, D_0000000331, D_0000000026, D_0000000007, D_0000000003, D_0000000002) ;
	float DIP_P(D_0000000001, D_0000000331, D_0000000026, D_0000000007, D_0000000003, D_0000000002) ;
	float DIP_v(D_0000000001, D_0000000331, D_0000000026, D_0000000007, D_0000000003, D_0000000002) ;
}

i am not sure why i dont get P2 same as the other dipole computed 'R P V'.


Thanks alot
Best Regards.

[Daniele Varsano]

Dear Sabrine,

thanks for reporting, we will have a look to this issue, anyway, why you need to include P2 in your calculation?
Please note that the SOC is automatically included in the standard dipoles: once you consider a ground state including SOC all the quantity calculated by yambo are performed considering spinor formalism.

Best,

Daniele

[Davide Sangalli]

There is indeed an issue for the P2 dipoles and the standard yambo executable.

First of all, P2 are needed only for real-time simulations.
So, if you are running standard GW and BSE simulations you so not need them.

Anyway, if you need P2 for any reason, you need the yambo_rt executable.

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make yambo_rt

and then run the above input file with yambo_rt.

Best,
D.

[sabrine]

Dear Daniel, Davide,

Many thanks for your quick and helpful reply .

Actually, i was think that i can use P2 to calculate the spin texture .

Best Regards.