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]] 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]> 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]] 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]> 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]] 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]> 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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