Question about MoS2 SOC example and pw2bgw.x error

[Xu Yang]

Dear BerkeleyGW team,

I am new to this field, so please forgive me if this question is trivial.

I am testing the example BerkeleyGW-examples/DFT/MoS2_SOC and encounter an error when running pw2bgw.x for 02-wfn and 04-wfn_co. The error indicates that vxcg does not support spinor wavefunctions. From the forum, I found that:

You cannot use USPP, PAW, or spinors in a pw.x run for BerkeleyGW.

However, in the example QE input for 02-wfn and 04-wfn_co, the wavefunction is generated with:

nspin = 4

noncolin = .true.

lspinorb = .true. 

From my understanding, these settings are necessary to include SOC.

Could you please clarify: Is there a way to make this example in BerkeleyGW 4.0 work while including SOC?

Thank you very much for your guidance. I apologize in advance for any ignorance on my part.

Best,
Xu

[Zhenglu Li]

Dear Xu,

Can you try letting pw2bgw.x to write vxc.dat, instead of VXC?

Best,

Zhenglu

---

From: Xu Yang <yangxuso...@gmail.com>
Sent: Wednesday, September 10, 2025 3:55 AM
To: BerkeleyGW Help <he...@berkeleygw.org>
Subject: Question about MoS2 SOC example and pw2bgw.x error

 

Dear BerkeleyGW team, I am new to this field, so please forgive me if this question is trivial. I am testing the example BerkeleyGW-examples/DFT/MoS2_SOC and encounter an error when running pw2bgw. x for 02-wfn and 04-wfn_co. The error indicates

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[Xu Yang]

It works! Thanks Zhenglu!

[Xu Yang]

Dear Zhenglu,

Sorry for bothering again. I am proceeding successfully till I met an error in the very last step of calculating the absorption spectrum. It ends with the following message:

WFN_fi  kgrid =           36          36           1
WFNq_fi kgrid =           24          24           1

ERROR: kgrids for WFN_fi and WFNq_fi must be the same

Referring to this earlier post, is it because the parameters in the file pw2bgw.inp in the 07 wfnq_fi folder, k-grid also needs to be changed to 36*36*1?

Best,

Xu