About artificially increase the SOC strength in VASP

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guojun_zhao1
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About artificially increase the SOC strength in VASP

#1 Post by guojun_zhao1 » Tue Feb 23, 2021 4:45 am

Dear Vasp Community,
Recently, we did some works related to toplogical semimetals. To check whether band crossings in these materials are preserved under spin-orbit coupling (SOC), we need to compute the band structrues with artificially increasing SOC strength (e.g., by 20 times ). To achieve this, how should we modify the code and recompile VASP?

Your early reply is highly appreciated.

yuanchang_li
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Re: About artificially increase the SOC strength in VASP

#2 Post by yuanchang_li » Thu May 27, 2021 2:52 am

Dear guojun,
I meet the same question recently, have you got the answer that how to increase the SOC strength artificially in VASP?
Could you please help me?
Thanks in advance.

andreas.singraber
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Re: About artificially increase the SOC strength in VASP

#3 Post by andreas.singraber » Mon Jun 07, 2021 7:54 am

Hello!

You could modify one line in the code directly to achieve this artificial SOC strengthening: in the file "relativistic.F" go to line 84 and hard-code the desired multiplicative factor:

Code: Select all

DO I=1,R%NMAX                                                             
!        KSI(I)=INVMC2*(RYTOEV/(RYTOEV-0.5_q*APOT(I)/C/C))*DPOT(I)/R%R(I)       
         KSI(I)=INVMC2*(1._q/(1._q-APOT(I)/(2._q*RYTOEV)/C/C/2._q)**2)*DPOT(I)/R%R(I)   ! <--- change this line
ENDDO
Hope this helps!

Best,
Andreas

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