[Wien] Wien2k 18.2 version_XMCD_Optic_error

[HOSSAIN Md Mahabub]

Dear Lyudmila Dobysheva

Thank you for quick response.


Finally, the error problem has been solved. It was related to the installation of OpenBLASH and libxc. Earlier, I haven't installed the OpenBLAS and libxc.


As a new user of wien2k 18.2, I have just followed the installation process of https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17982.html


Now, after installing and linking the libraries of OpenBLAS and libxc, the error issue has gone away.


Thank you.

Best regards,

Md. Mahabub Hossain





From: HOSSAIN Md Mahabub
Sent: Tuesday, January 22, 2019 4:59:36 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Wien2k 18.2 version_XMCD_Optic_error


Dear Peter Blaha and Gavin Abo


I am using wien2k 18.2 version. I am trying to calculate the XMCD of Fe3O4. When I came to step to the 'x optic -up', I found an the following error:


emin,emax,nbvalmax -5.00000000000000 3.00000000000000 99999

 XMCD selected for atom           2 L23
 LSO=  T
forrtl: severe (64): input conversion error, unit 18, file /home/mahabub/WIEN2k/Fe3O4/Fe3O4.vspup
Image              PC                Routine            Line        Source
opticc             000000000043DA5E  Unknown               Unknown  Unknown
opticc             000000000046113D  Unknown               Unknown  Unknown
opticc             00000000004037B9  atpar_                     62  atpar_op.f
opticc             000000000042F054  cor_mat_                  340  sph-UPcor_tmp.f
opticc             0000000000412F53  MAIN__                    476  opmain.f
opticc             0000000000402C9E  Unknown               Unknown  Unknown
libc-2.27.so       0000151708BACB97  __libc_start_main     Unknown  Unknown
opticc             0000000000402BA9  Unknown               Unknown  Unknown
0.006u 0.003s 0:00.01 0.0%      0+0k 0+72io 0pf+0w
error: command   /home/mahabub/wien2k/opticc upoptic.def   failed


I tried to fix the problem by following
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html
but I didn't find any patch file for wien2k 18.2 version.

However, I rerun again from  ./siteconfig for wien2k 18.2 according to above link,and found many Compile time errors in
Compile time errors (if any) were:.

Please help me how to solve the error issue.

Looking forward for your response.
Sincerely,
Md Mahabub Hossain



---
Md. MAHABUB HOSSAIN, PhD
Associate Professor
Department of Electronics and Communication Engineering,
Faculty of Computer Science & Engineering
Hajee Mohammad Danesh Science & Technology University
Dinajpur-5200, BANGLADESH.
Web: www.hstu.ac.bd<http://www.hstu.ac.bd>

Another email: im.mahabub at gmail.com<mailto:im.mahabub at gmail.com>
<mailto:im.mahabub at gmail.com>
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