<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=iso-8859-1">
<META content="MSHTML 6.00.2800.1400" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<DIV><FONT face=Arial size=2> Dear PWSCF Users,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I have two questions related to the installation of
pwscf:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Question 1)</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I was just wondering if there is anyone out there
who successfully</FONT></DIV>
<DIV><FONT face=Arial size=2>compiled pwscf (version 2.0 or above) using pgi 5.1
and mpich</FONT></DIV>
<DIV><FONT face=Arial size=2>for linux (RedHat 8.0, xeon
processors)????</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>We managed to compile it and get an executable.
However</FONT></DIV>
<DIV><FONT face=Arial size=2>it does not work for most of the systems. For
example, It fails</FONT></DIV>
<DIV><FONT face=Arial size=2> in example 2 </FONT><FONT face=Arial
size=2>(when computing </FONT><FONT face=Arial size=2>electric fields for Gamma
phonons).! </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Question 2)</FONT></DIV>
<DIV><FONT face=Arial size=2>I also tried to install pwscf 2.02 (or 2.0 , same
problem) in our</FONT></DIV>
<DIV><FONT face=Arial size=2>SGI origin 2000 (96 processors R14000). It
has the compiler</FONT></DIV>
<DIV><FONT face=Arial size=2>version 7.41 (f14). It gives the error that I
included below. </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I tried to compile it in an other SGI 2000
system with an older</FONT></DIV>
<DIV><FONT face=Arial size=2>compiler (Version 7.3.1.3m). It generated an
executable which</FONT></DIV>
<DIV><FONT face=Arial size=2>works for almost all the examples except the
"computing the</FONT></DIV>
<DIV><FONT face=Arial size=2>electric field for G phonons as in example 2".
</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>AGain, any suggestions would be
appreciated.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>thanks in advance,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>best</FONT></DIV>
<DIV><FONT face=Arial size=2>Taner</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>PS: Below is the details of the error that I got
from</FONT></DIV>
<DIV><FONT face=Arial size=2>f90 version 7.41 in SGI Origin 2000
(R14000):</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV>
<DIV><FONT face=Arial size=2>(1) SGI MIPSpro Fortran 90 Version 7.41
(f14)</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>MODULE neb_routines</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>f90-855 f90: ERROR NEB_ROUTINES,
file=neb_routines.f90</FONT></DIV>
<DIV><FONT face=Arial size=2>line=10, Column=8, The compiler has detected errors
in module</FONT></DIV>
<DIV><FONT face=Arial size=2>"NEB_ROUTINES". No module information file will
be</FONT></DIV>
<DIV><FONT face=Arial size=2>created for this module.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2> Do ia=1, nat</FONT></DIV>
<DIV><FONT face=Arial
size=2>
/\</FONT></DIV>
<DIV><FONT face=Arial size=2>f90-486 f90: ERROR
COMPUTE_DEG_OF_FREEDOM,</FONT></DIV>
<DIV><FONT face=Arial size=2>File=neb_routines.f90,Line=207, Column=23, "NAT"
has</FONT></DIV>
<DIV><FONT face=Arial size=2>been use associated from module "BASIS" and at
least</FONT></DIV>
<DIV><FONT face=Arial size=2>one more module. It must not be
referenced.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV></DIV>
<DIV><FONT face=Arial
size=2>********************************************************************<BR>Dr.
Taner Yildirim, Ph.D. Physicist, Condensed Matter Science
Group, <BR><A
href="mailto:taner@nist.gov">taner@nist.gov</A>
NIST Center for Neutron Research, <BR>PHONE:
301-975-6228 National Institute of Standards &
Technology<BR>FAX :
301-921-9847
Gaithersburg, MD 20899-8562<BR>Web : <A
href="http://webster.ncnr.nist.gov/staff/taner">http://webster.ncnr.nist.gov/staff/taner</A><BR>********************************************************************</FONT></DIV></BODY></HTML>