[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
>
>
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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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--
P.Blaha
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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
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