Dear Peter, It works perfectly. Thank you very much All the best, Zhi Li > -----原始邮件----- > 发件人: "Peter Blaha" <[email protected]> > 发送时间: 2014年12月9日 星期二 > 收件人: "A Mailing list for WIEN2k users" <[email protected]> > 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" <[email protected]> > > *发送时间:* 2014年12月8日 星期一 > > *收件人:* "A Mailing list for WIEN2k users" > > <[email protected]> > > *抄送:* > > *主题:* [SPAM] Re: [Wien] about EELS > > > > Hi Kevin, > > > > Thank you so much. I found case.broadspec file. > > > > Best wishes, > > > > Qingping > > > > *From:*[email protected] > > <mailto:[email protected]> > > [mailto:[email protected] > > <mailto:[email protected]>] *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 <[email protected] > > <mailto:[email protected]>> 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:*[email protected] > > <mailto:[email protected]> > > [mailto:[email protected] > > <mailto:[email protected]>] *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 <[email protected] > > <mailto:[email protected]>> 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:*[email protected] > > <mailto:[email protected]> > > [mailto:[email protected] > > <mailto:[email protected]>] *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 <[email protected] > > <mailto:[email protected]>> 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 > > [email protected] <mailto:[email protected]> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/[email protected]/index.html > > > > > > _______________________________________________ > > Wien mailing list > > [email protected] <mailto:[email protected]> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/[email protected]/index.html > > > > > > _______________________________________________ > > Wien mailing list > > [email protected] <mailto:[email protected]> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/[email protected]/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 > > [email protected] > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/[email protected]/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: [email protected] WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/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 [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
