DFTP Break down

Queries about input and output files, running specific calculations, etc.


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ziqi_yin
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DFTP Break down

#1 Post by ziqi_yin » Sun Oct 27, 2024 2:31 am

I'm running DFTP on 280 CPUs with 1024.0GB mem. VASP stop with following error

internal error in: hamil_lrf.F at line: 815

LRF_HAMIL internal error: the vector H(1)-e(1) S(1) |phi(0)> is not |
| orthogonal to |phi(0)> (-0.126, 0.008) 0.056

I have attached my input files

Best regards,
Ziqi

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jonathan_lahnsteiner2
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Re: DFTP Break down

#2 Post by jonathan_lahnsteiner2 » Mon Oct 28, 2024 8:15 am

Dear Ziqi Yin,

This seems to be a problem in the electronic optimization algorithm. Have you already tried using a different optimization algorithm. Please try to remove the IALGO tag from your INCAR file and set ALGO = All.

All the best Jonathan


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