[Wien] Wien2k and gfortran.4.8--seeking for help
李志
zhili at hfut.edu.cn
Wed Dec 10 04:53:57 CET 2014
Dear Peter,
It works perfectly.
Thank you very much
All the best,
Zhi Li
> -----原始邮件-----
> 发件人: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
> 发送时间: 2014年12月9日 星期二
> 收件人: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> 抄送:
> 主题: Re: [Wien] Wien2k and gfortran.4.8--seeking for help
>
> 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
> >
> >
> > _______________________________________________
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> >
> >
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> >
> >
> > _______________________________________________
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> >
> >
> > --
> >
> > 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
> --------------------------------------------------------------------------
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--
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
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