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

Peter Blaha pblaha at theochem.tuwien.ac.at
Tue Dec 9 10:36:12 CET 2014


Please add to line 30 an "ERR=999" statement:

             READ(nfile,err=999,end=999) 
SS_dn(1),SS_dn(2),SS_dn(3),BNAME_dn,NV_dn,NE_dn,WEIGHT_dn

and let me know if this fixes the problem for gfortran.

Thanks

On 12/09/2014 10:18 AM, 李志 wrote:
> 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>
>     [mailto: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
>     <mailto: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>
>     [mailto: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
>     <mailto: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>
>     [mailto: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
>     <mailto: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 <mailto: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 <mailto: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 <mailto: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
>
>
>
>
> _______________________________________________
> 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
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------


More information about the Wien mailing list