Question on CRYSTAL converter command

[JaeHyung Yu]

Hi,

I know I probably need to ask to CRYSTAL support team, but I want to ask here about converting CRYSTAL result to QMC input.

In the manual, Qwalk recommends to use :

NEWK 
4 4 
1 1
67 999
END

command to property job, after SCF calculation was done.

However, when I used CRYSTAL14 rather than CRYSTAL09, above command only give me an eigenvector of last k-points.

Have you ever experience about this phenomenons?

[Lucas Wagner]

Hi Jae,

I believe I've used that before with success. Has anyone else had this experience? Could you provide the fort.9  and CRYSTAL input file?

Lucas

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[JaeHyung Yu]

Hi Lucas,

I found what the my problem is.

The problem is bug of Pproperties binary of CRYSTAL14.

I confirmed existence of bug in the version of CRYSTAL14 v1.0.2 with CRYSTAL support team, and I successfully generated Qwalk input files with newest version, v1.0.3 .

I hope it would be helpful to others in this group :)

Thanks!

Best,

Jaehyung Yu

2015년 11월 2일 월요일 오후 1시 52분 54초 UTC-6, Lucas 님의 말:

[Lucas Wagner]

Thanks Jae!