[Wien] Error in JOINT during optical property

[Ong Phuong Khuong (IHPC)]

Check joint.err file for detail. I believe you do not have files: case.symmat1/2 or case.symmat(up/dn)1/2.

Just make empty file with these names and it works. Good luck!

=======================================================

Dr. Khuong P. Ong

Research Scientist

Optics and Transport (Team Leader)

Materials Science & Engineering Department

Institute of High Performance Computing

1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
 Mob:      +65. 81885057
Tel(Off): +65. 64191566
Fax:      +65. 64632536

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From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of alpa dashora
Sent: Monday, October 29, 2012 5:01 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Error in JOINT during optical property

Dear Prof. Blaha,

I have run x lapw2 -fermi with TEMPS switch (in case.in2 file), because my system did not converge with TETRA switch.

After scf convergence, Can I change TEMPS to TETRA?

On Mon, Oct 29, 2012 at 2:24 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>> wrote:
Did you run    x lapw2 -fermi    (with TETRA switch) ???

Am 29.10.2012 09:36, schrieb alpa dashora:
Dear Wien2k users,

I am trying to calculate the optical properties of MoWS2 multilayer thin film. There is no error during scf and I have also computed DOS curves without any error.
In *joint *program, I received the following error message:


opmat allocated with kkk,nbindex,ncol          14       78640           2 (
            2  MB)
forrtl: severe (24): end-of-file during read, unit 4, file /root/WIEN2k_11/alpa/MoWS2_case2/MoWS2_case2.weight
Image              PC        Routine            Line        Source
joint              080C3D1F  Unknown               Unknown  Unknown
joint              080C333F  Unknown               Unknown  Unknown
joint              0808D4E2  Unknown               Unknown  Unknown
joint              08066C6A  Unknown               Unknown  Unknown
joint              08066905  Unknown               Unknown  Unknown
joint              08078367  Unknown               Unknown  Unknown
joint              08053862  MAIN__                    425  joint.f
joint              08049DF1  Unknown               Unknown  Unknown
libc.so.6          002BEDEC  Unknown               Unknown  Unknown
joint              08049D31  Unknown               Unknown  Unknown
1.872u 0.448s 0:02.32 99.5%    0+0k 0+0io 0pf+0w
error: command   /root/WIEN2k_11/joint joint.def   failed

Please suggest me how to solve this error.

Thanks in advance.

--
Alpa Dashora

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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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--
Alpa Dashora

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