[Wien] Wien2k and gfortran.4.8--seeking for help

Tue Dec 9 10:18:14 CET 2014

Dear All,
Do you have any experience with Wien2k compiled by gfortran 4.8?
The compilation finished without error. However, when I do a test, the calculation stops with prompt: 

"At line 30 of file kptin_nv.F
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE"

It seems the gfortran 4.8 can't interpret the I/O command in kptin_nv.F correctly. I also recompiled with -fno-whole-file option. Unfortunately, the problem still appears.
   I attach part of kptin_nv.F here. Anyone can help to resolve this problem?

      1       SUBROUTINE KPTIN_nv(NV_up,NV_dn,ende,BNAME_up,BNAME_dn,WEIGHT_up,WEIGHT_dn,SS_up,SS_dn,NE_up,NE_dn)
      2
      3       USE param
      4       USE parallel
      5
      6       IMPLICIT REAL*8(A-H,O-Z)
      7
      8 #ifdef Parallel
      9       include 'mpif.h'
     10 #endif
     11
     12       integer :: NV_up,NV_dn,ende(2)
     13       character*10 :: BNAME_up,BNAME_dn
     14       real*8 :: WEIGHT_UP,WEIGHT_dn
     15       real*8 :: SS_up(3),SS_dn(3)
     16       integer :: NE_up,NE_dn
     17       integer :: nfile
     18
     19
     20       nfile=8+1
     21          if (MYROWHS.eq.0.and.MYCOLHS.eq.0) then
     22             READ(nfile,end=998) SS_up(1),SS_up(2),SS_up(3),BNAME_up,NV_up,NE_up,WEIGHT_up
     23             goto 111
     24 998         ende(1)=1
     25 111      continue
     26          endif
     27
     28       nfile=8+2
     29          if (MYROWHS.eq.0.and.MYCOLHS.eq.0) then
     30             READ(nfile,end=999) SS_dn(1),SS_dn(2),SS_dn(3),BNAME_dn,NV_dn,NE_dn,WEIGHT_dn
     31             goto 112
     32 999         ende(2)=1
     33 112      continue
     34          endif
     35
     36 #ifdef Parallel
     37       call mpi_bcast(ende,2,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
     38       call mpi_barrier(MPI_COMM_WORLD,ierr)
     39
     40       if (ende(1).ne.1) then
     41          call mpi_bcast(SS_up,3,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr)
     42          call mpi_bcast(BNAME_up,10,MPI_CHARACTER,0,MPI_COMM_WORLD,ierr)
     43          call mpi_bcast(NV_up,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
     44          call mpi_bcast(NE_up,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
     45          call mpi_bcast(WEIGHT_up,1,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr)
     46       endif

-----原始邮件-----
发件人: "Meng, Qingping" <qmeng at bnl.gov>
发送时间: 2014年12月8日 星期一
收件人: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
抄送:
主题: [SPAM] Re: [Wien] about EELS

Hi Kevin,

Thank you so much. I found case.broadspec file.

Best wishes,

Qingping

From:wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kevin Jorissen
Sent: Monday, December 08, 2014 9:57 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] about EELS

Hi Qingping,

I believe it's called case.broadspec.  Does that file exist?  I've changed the names of some files in the new code version I'm preparing.

Cheers,

Kevin

On Mon, Dec 8, 2014 at 3:53 PM, Meng, Qingping <qmeng at bnl.gov> wrote:

Hi Kevin,

Thank you so much for your answer. I need the data after broadening calculation. I will plot figure myself. I do not know the name of output file after broadening. Could you tell me the file name. Thank you.

Best wishes,

Qingping

From:wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kevin Jorissen
Sent: Monday, December 08, 2014 9:44 AM

To: A Mailing list for WIEN2k users
Subject: Re: [Wien] about EELS

Hi Qingping,

the unbroadened eels is in the case.elnes file.  The broadening is done in a separate step, by the program "broadening".  You can call it by typing "x broadening".  It uses the file "case.inb".  This file has an ugly input format, but the parameters are explained in the manual.  The file is written automatically by the TELNES program.  You can change the parameters, e.g. the spectrometer broadening (Gaussian).  You can also change the lifetime (final state) broadening. Sometimes it is too aggressive and then it can be better to just turn it off.

If you are using w2web, then there should be a button for broadening in the TELNES workflow page.

The corehole lifetime broadening is taken from a table.  The spectrometer broadening is taken from input (case.innes).  The final state lifetime broadening is a guess.  But you should not hesitate to change the parameters so that you best match your experiment.  (After all, the true physics is to have energy-dependent broadening determined by the electron self-energy, and what we do in WIEN2k is only an approximation.)

Please let me know if you need further help.

Cheers,

Kevin

On Sun, Dec 7, 2014 at 6:29 PM, Meng, Qingping <qmeng at bnl.gov> wrote:

Dear Kevin,

Thank you so much for your answer. Now I have another question. When I finished TELNES calculation, I need the data of broadening. Where can I find it? I only can find unbroadening data in case.elnes. Thank you.

Best,

Qingping

From:wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kevin Jorissen
Sent: Friday, December 05, 2014 6:17 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] about EELS

Hi Qingping,

looks like you have it mostly figured out already:

1/ These are all the same.

2/ That's correct.  You'll find an estimate of the onset energy itself in case.outputelnes (or in case.outputc), but you often have to shift them a bit to align with the experiment anyway.  Chemical shifts however are typically much more accurate than the absolute values of edge onsets.  

3/ That's right.

Cheers,

Kevin

On Fri, Dec 5, 2014 at 4:49 AM, Meng, Qingping <qmeng at bnl.gov> wrote:

Dear wien2k's users,

I have some questions about calculated EELS.

1) why the title of x-coordinate in some EElS figures use Energy-loss, and sometimes use Energy above Fermi, or Energy above threshold? Are they different?

2) 0 point of x-coordinate is the value of edge onset? 

3) if I want to calculate L2 L3 peak, I need input n=2, l=1 in input file.

Thank you.

Best wishes,

Qingping

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

--

Zhi Li

Associate Profesor

School of Materials Science and Enginenring, Hefei University of Technology

TunXi Rd. 193, Hefei 230009, AnHui, China

Cellphone: 15715519289

http://mse.hfut.edu.cn/zh/index/teacherinfo/tid/89

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20141209/db176bdf/attachment.html>