[Wien] [SPAM] (no subject)
Jiayi Wu
jiayi_wu1009 at yahoo.com
Thu Apr 16 11:24:15 CEST 2015
Thank you for your reply. As you say, I have tried to chang the mixer.F (backspace instead of write) , but it did not work.
At line 968 of file mixer.F : write(22,*)':WARNING:K-list has changed'
On Thursday, April 16, 2015 2:19 PM, 李志 <zhili at hfut.edu.cn> wrote:
Dear Jiayi, Please refer to the response from Prof. Blaha below.The treatment is same to all I/O errors because of gfortran.Also, you may note that compiled wien2k by gfortran is very slow.All the best,Zhi Li #######################################################################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: "Jiayi Wu" <jiayi_wu1009 at yahoo.com>
发送时间: 2015年4月16日 星期四
收件人: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>, "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
抄送:
主题: [SPAM] [Wien] (no subject)
Dear wien2k users:
I am a new Wien2k user . I am running version 13.1 on debian7.7.0 compiling with gfortran. The purpose of my calculations is to get the DOS of Fe2CrAl including the spin-orbit coupling. I am following the user guide for this calculation.
runsp_lapw
save_lapw case_nrel
initso_lapw
runsp_lapw -so
There are the case.inso
WFFIL
4 1 0 llmax,ipr,kpot
-10.0000 10.00000 emin,emax (output energy window)
1. 1. 1. direction of magnetization (lattice vectors)
2 number of atoms for which RLO is added
1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times
3 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times
2 2,4 number of atoms for which SO is switch off; atoms
But, it happens after I was running runsp_lapw -so . Checking the STDOUT I have the following:
hup: Command not found.
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW1 END
STOP LAPWSO END
STOP LAPW2 END
STOP LAPW2 END
STOP CORE END
STOP CORE END
At line 968 of file mixer.F (unit = 22, file = 'FeCrAlSi.scf')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE
> stop errorHave tried many methods, but those did not work. I do not know where was wrong and how should I do. Please help me, thanks!
Jiayi
--
Zhi LiAssociate ProfesorSchool of Materials Science and Enginenring, Hefei University of TechnologyTunXi Rd. 193, Hefei 230009, AnHui, ChinaCellphone: 15715519289http://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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150416/43525398/attachment.html>
More information about the Wien
mailing list