[Wien] compilation problem
Laxmidhar Senapati
senapl at holmium.cchem.berkeley.edu
Sun Oct 26 11:00:46 CET 2003
Hi,
I compiled the new version which I downloaded
today. This are the error meassage I got.
Compile time errors (if any) were:
SRC_lapw2/compile.msg:make[1]: *** [vdrho.o] Error 2
SRC_lapw2/compile.msg:make: *** [real] Error 2
SRC_lapw2/compile.msg:make[1]: *** [vdrho.o] Error 2
SRC_lapw2/compile.msg:make: *** [complex] Error 2
SRC_optimize/compile.msg:make: [clean] Error 1
(ignored)
SRC_phonon/compile.msg:make: [clean] Error 1 (ignored)
SRC_trig/compile.msg:make: [clean] Error 1 (ignored)
Last time some else compiled and I donot know if he had the same
proplem.Please take me from here as I am very new using WIEN
package. The compiler pgf90 and pgcc without MPI to start with.
Thanks
Lax
Laxmidhar Senapati
University of california, Berkeley
Department of chemistry
406 Latimer Hall#1460
Berkeley,CA 94720-1460
USA
Ph: 510-643-7128(O)
Fax:510-643-0003(O)
> On Fri, 24 Oct 2003 xn22 at drexel.edu wrote:
>
> > I just wonder why you set the wien in the
superuser directory.
> Whether> can you acces to superuser directory from
your user
> directory. I usually
> > set wien on my user home directory. I just guess.
> >
> > Could you just run once and copy and paste the
info on your
> screen to me?
> >
> > Good luck.
> >
> > Xiliang
> >
> > ----- Original Message -----
> > From: Laxmidhar Senapati
<senapl at holmium.cchem.berkeley.edu>
> > Date: Friday, October 24, 2003 5:11 pm
> > Subject: Re: [Wien] Pt atom in a box
> >
> > > The error in the screen was : next is nn
> > > The prompt came out.
> > >
> > > I have bash shell and the content in .cshrc
file is
> > >
> > >
> > > # added by WIEN2k: BEGIN
> > > #
--------------------------------------------------------
> > > alias lsi 'ls -aslp *.in*'
> > > alias lso 'ls -aslp *.ou*'
> > > alias lsd 'ls -aslp *.def'
> > > alias lsc 'ls -aslp *.cl*'
> > > alias lss 'ls -aslp *.sc*'
> > > alias lse 'ls -aslp *.error'
> > > alias pslapw 'ps -ef |grep "lapw"'
> > > setenv EDITOR "emacs"
> > > setenv SCRATCH ./
> > > setenv WIENROOT /usr/local/wien2k
> > > setenv PDFREADER acroread
> > >
> > > set path = ($WIENROOT $path .)
> > > #
--------------------------------------------------------
> > > # added by WIEN2k: END
> > >
> > >
> > > Thanks
> > > lax
> > >
> > >
> > > On Fri, 24 Oct 2003 xn22 at drexel.edu wrote:
> > >
> > > > Did you setup the right shell setup for wien
on your shell file
> > > so that your computer
> > > > can run wien excutable on any directories as
wien asked? It is
> > > not necessary to open a new subdirectory but I
usually open a new
> > > directory other than the original directory
> > > > so that I don't mess up the old info in
source code. I need the
> > > error info on your computer screen so that I
can figure out what's
> > > wrong.>
> > > > Good luck.
> > > >
> > > > Xiliang
> > > >
> > > > ----- Original Message -----
> > > > From: Laxmidhar Senapati
<senapl at holmium.cchem.berkeley.edu>
> > > > Date: Friday, October 24, 2003 4:37 pm
> > > > Subject: Re: [Wien] Pt atom in a box
> > > >
> > > > > Hi,
> > > > > I have following things:
> > > > > command: init_lapw
> > > > > next is nn
> > > > >
> > > > > The tic.dayfile gies this B
> > > > > more tic.dayfile
> > > > >
> > > > >
> > > > > start (Sat Oct 25 04:21:03 PDT 2003)
> > > > > stop error
> > > > >
> > > > > P.S: Do I have to make a subdirectory
inside wien directory to
> > > run the
> > > > > file?
> > > > >
> > > > > Thanks
> > > > > Lax
> > > > >
> > > > >
> > > > > Laxmidhar Senapati
> > > > > University of california, Berkeley
> > > > > Department of chemistry
> > > > > Whaley Group
> > > > > 406 Latimer Hall#1460
> > > > > Berkeley,CA 94720-1460
> > > > > USA
> > > > > Ph: 510-643-7128(O)
> > > > > Fax:510-643-0003(O)
> > > > >
> > > > > On Fri, 24 Oct 2003 xn22 at drexel.edu wrote:
> > > > >
> > > > > > Could you forward the error message on
the screen?
> > > > > >
> > > > > > Xiliang
> > > > > >
> > > > > > ----- Original Message -----
> > > > > > From: Laxmidhar Senapati
<senapl at holmium.cchem.berkeley.edu>
> > > > > > Date: Friday, October 24, 2003 3:21 pm
> > > > > > Subject: Re: [Wien] Pt atom in a box
> > > > > >
> > > > > > > It has the problem.
> > > > > > >
> > > > > > > thanks
> > > > > > > Lax
> > > > > > >
> > > > > > > On Fri, 24 Oct 2003 xn22 at drexel.edu wrote:
> > > > > > >
> > > > > > > > Try to reduce RMT= 1.9000 to
RMT= 1.0000 and
> let me
> > > > > know.> > >
> > > > > > > > Good luck
> > > > > > > >
> > > > > > > > Xiliang
> > > > > > > >
> > > > > > > > ----- Original Message -----
> > > > > > > > From: Laxmidhar Senapati
> <senapl at holmium.cchem.berkeley.edu>> > > > > > >
Date: Friday,
> October 24, 2003 1:33 pm
> > > > > > > > Subject: Re: [Wien] Pt atom in a box
> > > > > > > >
> > > > > > > > > Hi
> > > > > > > > > Thanks for mail. I copied those
from the tar
> example files
> > > > > of TIC.
> > > > > > > > > I have
> > > > > > > > > not modified them. But it is
crashing after nn. I have
> > > > > copied few
> > > > > > > > > initiallines from the TiC.struct
file. Please let
> me know
> > > > > if I
> > > > > > > > > have done anything
> > > > > > > > > wrong.
> > > > > > > > >
> > > > > > > > > Thanks
> > > > > > > > > Lax
> > > > > > > > >
> > > > > > > > >
> > > > > > > > > TiC
> > > > > > > > > F LATTICE,NONEQUIV.ATOMS: 2 225
Fm-3m
> > > > > > > > > MODE OF CALC=RELA unit=ang
> > > > > > > > > 8.442749 8.442749 8.442749
90.000000 90.000000
> > > 90.000000> > > > > > ATOM 1: X=0.00000000
Y=0.00000000
> Z=0.00000000> > > > > > > > MULT= 1
ISPLIT= 2
> > > > > > > > > Ti1 NPT= 781
R0=0.00005000 RMT= 2.0000
> > > Z: 22.0
> > > > > > > > > LOCAL ROT MATRIX: 1.0000000
0.0000000 0.0000000
> > > > > > > > > 0.0000000
1.0000000 0.0000000
> > > > > > > > > 0.0000000
0.0000000 1.0000000
> > > > > > > > > ATOM 2: X=0.50000000
Y=0.00000000 Z=0.00000000
> > > > > > > > > MULT= 1 ISPLIT= 2
> > > > > > > > > C 1 NPT= 781
R0=0.00010000 RMT= 1.9000
> > > Z: 6.0
> > > > > > > > > LOCAL ROT MATRIX: 1.0000000
0.0000000 0.0000000
> > > > > > > > > 0.0000000
1.0000000 0.0000000
> > > > > > > > > 0.0000000
0.0000000 1.0000000
> > > > > > > > > 48 NUMBER OF SYMMETRY OPERATIONS
> > > > > > > > >
> > > > > > > > >
> > > > > > > > > On Thu, 23 Oct 2003
xn22 at drexel.edu wrote:
> > > > > > > > >
> > > > > > > > > > The two files are enough. After
nn it will ask for
> > > symmetry> > > > > > check, ex-potential (LDA
> > > > > > > > > > or GGA) and others. Did you copy
those two files
> > > from wien
> > > > > > > > > source file? Ohterwise
> > > > > > > > > > something would be wrong if you
make-up files by
> > > yourself.> > > > > > Usually your atoms' position
> > > > > > > > > > is too close each other if the
init_lapw crash at
> > > nn. So
> > > > > > > > > > 1. Just copy those tow files
without any
> > > modification to run
> > > > > > > > > init_lapw.> 2. Continue finishing
all prompt commands
> > > > > until it
> > > > > > > > > jumps out.
> > > > > > > > > >
> > > > > > > > > > Good luck.
> > > > > > > > > >
> > > > > > > > > > Xiliang Nie
> > > > > > > > > >
> > > > > > > > > > ----- Original Message -----
> > > > > > > > > > From: Laxmidhar Senapati
> > > <senapl at holmium.cchem.berkeley.edu>> > > > > >
> Date: Thursday,
> > > October 23, 2003 7:39 pm
> > > > > > > > > > Subject: Re: [Wien] Pt atom in
a box
> > > > > > > > > >
> > > > > > > > > > > Hi,
> > > > > > > > > > > Thanks for your reply. But the
prompt just come
> out> > > > > > saying next
> > > > > > > > > > > is nn.
> > > > > > > > > > > How many files I need to have
in the directory to
> > > > > start with.I
> > > > > > > > > > > have only
> > > > > > > > > > > two files which I have copied
to the
> subdirectory i.e
> > > > > > > TiC.inst and
> > > > > > > > > > > TiC.struct. I ran init_lapw.
Could you let me know
> > > > > where I am
> > > > > > > > > making> > mistake?
> > > > > > > > > > >
> > > > > > > > > > > Thanks
> > > > > > > > > > > Lax
> > > > > > > > > > >
> > > > > > > > > > >
> > > > > > > > > > > On Thu, 23 Oct 2003
xn22 at drexel.edu wrote:
> > > > > > > > > > >
> > > > > > > > > > > > This means you didn't finish
the init_lapw to
> > > > > > > > > > > > generate the try wavefuction
for the
> selfconsistent> > > > > > > > > > > running. You
need to continue
> running init_lapw
> > > > > > > > > > > > until dstart to generate
*.clmsum.
> > > > > > > > > > > >
> > > > > > > > > > > > Good luck.
> > > > > > > > > > > >
> > > > > > > > > > > > Xiliang Nie
> > > > > > > > > > > >
> > > > > > > > > > > > ----- Original Message -----
> > > > > > > > > > > > From: Laxmidhar Senapati
> > > > > > > > > > > >
<senapl at holmium.cchem.berkeley.edu>
> > > > > > > > > > > > Date: Thursday, October 23,
2003 4:12 pm
> > > > > > > > > > > > Subject: Re: [Wien] Pt atom
in a box
> > > > > > > > > > > >
> > > > > > > > > > > > > Hi,
> > > > > > > > > > > > > I am first time user of
wien code.I have
> recently> > > > > > > > > > > downloaded the
> > > > > > > > > > > > > wien2kand was trying to
run with the
> example files
> > > > > > > > > > > > of TiC. I am
> > > > > > > > > > > > > encountering some
> > > > > > > > > > > > > problem.
> > > > > > > > > > > > >
> > > > > > > > > > > > > I had TiC.inst and
TiC.struct files in a
> > > subdirectory.> > > > > > > > > > command
output
> > > > > > > > > > > > > init_lapw next is nn.
> > > > > > > > > > > > > run_lapw no
tic.clmsum(_old) file found,
> which> > > > > > > > > > > is necessary for
> > > > > > > > > > > > > lapw0 !
> > > > > > > > > > > > >
> > > > > > > > > > > > > Could anyone tell me what
is the problem?
> > > > > > > > > > > > >
> > > > > > > > > > > > > Thanks
> > > > > > > > > > > > > Lax
> > > > > > > > > > > > >
> > > > > > > > > > > > >
> > > > > > > > > > > > > Laxmidhar Senapati
> > > > > > > > > > > > > University of california,
Berkeley
> > > > > > > > > > > > > Department of chemistry
> > > > > > > > > > > > > Whaley Group
> > > > > > > > > > > > > 406 Latimer Hall#1460
> > > > > > > > > > > > > Berkeley,CA 94720-1460
> > > > > > > > > > > > > USA
> > > > > > > > > > > > > Ph: 510-643-7128(O)
> > > > > > > > > > > > > Fax:510-643-0003(O)
> > > > > > > > > > > > >
> > > > > > > > > > > > >
> > > > > > > > > > > > >
> _______________________________________________> >
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