nabla.dat nothing

[yuan-a11y]

I have patched the PATCH files. But, when I followed the README of example dir , the file nabla,dat is empty. No data is written.

[IRilyDonKnow]

I have patched the PATCH files. But, when I followed the README of example dir , the file nabla,dat is empty. No data is written.

I encountered the same problem. Have you finally solved this problem？I look forward to your reply

[yuan-a11y]

 Yes, well, it will work when I use just one node .

…

------------------ 原始邮件 ------------------ 发件人: "conodipaola/kg4vasp" ***@***.***>; 发送时间: 2022年7月25日(星期一) 晚上11:05 ***@***.***>; 抄送: "Yuan ***@***.******@***.***>; 主题: Re: [conodipaola/kg4vasp] nabla.dat nothing (#2) I have patched the PATCH files. But, when I followed the README of example dir , the file nabla,dat is empty. No data is written. I encountered the same problem. Have you finally solved this problem？I look forward to your reply — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: ***@***.***>

[IRilyDonKnow]

 Yes, well, it will work when I use just one node .
…
------------------ 原始邮件 ------------------ 发件人: "conodipaola/kg4vasp" @.>; 发送时间: 2022年7月25日(星期一) 晚上11:05 @.>; 抄送: "Yuan @.@.>; 主题: Re: [conodipaola/kg4vasp] nabla.dat nothing (#2) I have patched the PATCH files. But, when I followed the README of example dir , the file nabla,dat is empty. No data is written. I encountered the same problem. Have you finally solved this problem？I look forward to your reply — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: @.***>

One node? You mean that you only use just one core of CPU to calculate？So sorry ,but I don't really understand what you mean...

[IRilyDonKnow]

 Yes, well, it will work when I use just one node .
…
------------------ 原始邮件 ------------------ 发件人: "conodipaola/kg4vasp" @.>; 发送时间: 2022年7月25日(星期一) 晚上11:05 @.>; 抄送: "Yuan @.@.>; 主题: Re: [conodipaola/kg4vasp] nabla.dat nothing (#2) I have patched the PATCH files. But, when I followed the README of example dir , the file nabla,dat is empty. No data is written. I encountered the same problem. Have you finally solved this problem？I look forward to your reply — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: @.***>

Maybe you can give more details? Or we can contact by email: 21210200008@m.fudan.edu.cn

[IRilyDonKnow]

 Yes, well, it will work when I use just one node .
…
------------------ 原始邮件 ------------------ 发件人: "conodipaola/kg4vasp" @.>; 发送时间: 2022年7月25日(星期一) 晚上11:05 @.>; 抄送: "Yuan @.@.>; 主题: Re: [conodipaola/kg4vasp] nabla.dat nothing (#2) I have patched the PATCH files. But, when I followed the README of example dir , the file nabla,dat is empty. No data is written. I encountered the same problem. Have you finally solved this problem？I look forward to your reply — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: @.***>

Well, I think that I have figured out this problem. You can have a look at your vasp_nabla file. And when you use more than one node to calculate, you will get a wrong vasp_nabla file. So the nabla.dat file is empty.

[IRilyDonKnow]

 Yes, well, it will work when I use just one node .
…
------------------ 原始邮件 ------------------ 发件人: "conodipaola/kg4vasp" @.>; 发送时间: 2022年7月25日(星期一) 晚上11:05 @.>; 抄送: "Yuan @.@.>; 主题: Re: [conodipaola/kg4vasp] nabla.dat nothing (#2) I have patched the PATCH files. But, when I followed the README of example dir , the file nabla,dat is empty. No data is written. I encountered the same problem. Have you finally solved this problem？I look forward to your reply — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you authored the thread.Message ID: @.***>

And I have found that the first step SCF can be run using more than one node without any bugs, while the second step NABLA must be run with only one node.

[pawankumar725]

Hello, i am trying to apply patches by command "patch -p1 < optics.patch" but its not working. Will you explain, How ?

Thanks in Advance

[MaitrayeeGhosh20]

I still could not solve the issue of empty nabla.dat file with single core and single node. Any suggestions to solve this?

[MaitrayeeGhosh20]

Finally, figured out the issue of empty nabla.dat. For my case, the patch to VASP did not work out correctly. That is the reason, the second VASP run did not produce any nabla.dat file. Then when kg4vasp.x was run, the nabla.dat file was empty. Hence, the patch must be done correctly, with either (1) -DNABLA1 and -DOPT1 pre-processor flags, or (2) -DNABLA_bin and -DOPT1 flags. The -DNABLA1 and -DNABLA_bin are also conflicting, so they should not be used together while patch on VASP is performed.