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]
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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
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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) ;
}
Thanks alot
Best Regards.