<html><body>
<div style="font-size: 13.3333px; font-family: tahoma; color: rgb(0, 0, 0);
font-weight: 400; font-style: normal;">Dear prof</div>
<div style="font-size: 13.3333px; font-family: tahoma; color: rgb(0, 0, 0);
font-weight: 400; font-style: normal;"> </div>
<div style="font-size: 13.3333px; font-family: tahoma; color: rgb(0, 0, 0);
font-weight: 400; font-style: normal;">
<div>the problem of igcx was solved but after running the scf we got the
error :</div>
<div> </div>
<div> Error in routine
diropn (10):<br />
error opening bahrami/bahrami.wfc1</div>
<div> </div>
<div>What is the problem ? How can i solve it ?</div>
<div> </div>
<div>Best</div>
<div> </div>
</div>
<div style="font-family: tahoma; color: rgb(0, 0, 0); font-size: 13.3333px;
font-weight: 400; font-style: normal;">
<blockquote style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px;
BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">-----Original
Message-----<br />
From: pw_forum-request@pwscf.org<br />
To: pw_forum@pwscf.org<br />
Date: Mon, 29 Aug 2016 12:00:02 +0200<br />
Subject: Pw_forum Digest, Vol 109, Issue 29<br />
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Today's Topics:<br />
<br />
1. Re: error messege igcx (Paolo Giannozzi)<br />
2. Availability beta version of Quantum ESPRESSO v6.0 (Filippo
SPIGA)<br />
3. Anyone running on a SPARC64 architecture? (Filippo SPIGA)<br
/>
4. Re: Anyone running on a SPARC64 architecture?
(MitsuakiKawamura)<br />
5. Installation error in EPW with QE-6.0-Beta version<br />
(Kondaiah Samudrala)<br />
<br />
<br />
----------------------------------------------------------------------<br />
<br />
Message: 1<br />
Date: Sun, 28 Aug 2016 20:01:11 +0200<br />
From: Paolo Giannozzi <<a href="mailto:p.giannozzi%40gmail.com">
p.giannozzi@gmail.com</a>><br />
Subject: Re: [Pw_forum] error messege igcx<br />
To: PWSCF Forum <<a href="mailto:pw_forum%40pwscf.org">
pw_forum@pwscf.org</a>><br />
Message-ID:<br />
<<a
href="mailto:CAPMgbCs6evqDecUaN%2BNRdYTKTc0f1T5XnjHV%2BBT9YXW3mDGt9A%40mail.gmail.com">
CAPMgbCs6evqDecUaN+NRdYTKTc0f1T5XnjHV+BT9YXW3mDGt9A@mail.gmail.com</a>
><br />
Content-Type: text/plain; charset="utf-8"<br />
<br />
I see: the error is misleading and should be better formulated, but it is
a<br />
well known error. You are using pseudopotentials generated with different<br
/>
XC functionals (PBE and PBESOL). You can do this, but you have to<br />
explicitly set the XC functional you want via the input parameter<br />
"input_dft"<br />
<br />
Paolo<br />
<br />
On Sat, Aug 27, 2016 at 10:05 AM, mohammadreza hosseini <<br />
<a href="mailto:mhr.hosseini%40modares.ac.ir">mhr.hosseini@modares.ac.ir</a>
> wrote:<br />
<br />
> Dear paolo<br />
><br />
> The igcx error was happened during SCF calculations while the relax<br
/>
> computation was done with same pseudopotentials and if the error was<br
/>
> related to different Functionals the relax could not have done too.<br
/>
><br />
><br />
><br />
> _______________________________________________<br />
> Pw_forum mailing list<br />
> <a href="mailto:Pw_forum%40pwscf.org">Pw_forum@pwscf.org</a><br />
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">
http://pwscf.org/mailman/listinfo/pw_forum</a><br />
><br />
<br />
<br />
<br />
--<br />
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br />
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br />
Phone +39-0432-558216, fax +39-0432-558222<br />
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<br />
Message: 2<br />
Date: Sun, 28 Aug 2016 22:51:14 +0100<br />
From: Filippo SPIGA <<a
href="mailto:filippo.spiga%40quantum-espresso.org">
filippo.spiga@quantum-espresso.org</a>><br />
Subject: [Pw_forum] Availability beta version of Quantum ESPRESSO v6.0<br />
To: <a href="mailto:pw_users%40pwscf.org">pw_users@pwscf.org</a><br />
Cc: General discussion list for Quantum ESPRESSO developers<br />
<<a href="mailto:q-e-developers%40qe-forge.org">
q-e-developers@qe-forge.org</a>>, PWSCF Forum <<a
href="mailto:Pw_forum%40pwscf.org">Pw_forum@pwscf.org</a>><br />
Message-ID:<br />
<<a
href="mailto:8E0FC8D8-C18E-4F87-8C0E-D3DBF0728031%40quantum-espresso.org">
8E0FC8D8-C18E-4F87-8C0E-D3DBF0728031@quantum-espresso.org</a>><br />
Content-Type: text/plain; charset=us-ascii<br />
<br />
Dear all,<br />
<br />
the Quantum ESPRESSO Development Team is pleased to release a beta version
of Quantum ESPRESSO v6.0.<br />
<br />
We decided to disclose a beta release to collect from our user community as
many feedback as possible and capture as many bugs as possible in advance.
We will do our best to fix on time all isssues before the production
release. The v6.0 is planned by end of September. The "6.beta"
archive can be downloaded from QE-FORGE:<br />
<br />
<a
href="http://qeforge.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView&release_id=219"
target="_blank">
http://qeforge.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView&release_id=219</a>
<br />
<br />
<br />
An important note: this is *not* a productionrelease so there may be issues
and *not* all third-party packages are supported and available at this
stage. After the beta period this archive will be removed.<br />
<br />
We appreciate and value your feedback, PLEASE download and try it. We look
forward to hearing from you.<br />
<br />
Happy Computing<br />
<br />
--<br />
Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ <a
href="http://www.quantum-espresso.org" target="_blank">
http://www.quantum-espresso.org</a><br />
<br />
<br />
<br />
<br />
------------------------------<br />
<br />
Message: 3<br />
Date: Sun, 28 Aug 2016 23:39:15 +0100<br />
From: Filippo SPIGA <<a
href="mailto:filippo.spiga%40quantum-espresso.org">
filippo.spiga@quantum-espresso.org</a>><br />
Subject: [Pw_forum] Anyone running on a SPARC64 architecture?<br />
To: PWSCF Forum <<a href="mailto:Pw_forum%40pwscf.org">
Pw_forum@pwscf.org</a>><br />
Message-ID:<br />
<<a
href="mailto:EF454C52-3C42-4049-996B-5FDE880319A3%40quantum-espresso.org">
EF454C52-3C42-4049-996B-5FDE880319A3@quantum-espresso.org</a>><br />
Content-Type: text/plain; charset=us-ascii<br />
<br />
Hello,<br />
<br />
anyone is currently running Quantum ESPRESSO on a SPARC64 architecture (e.g.
K Computer)?<br />
<br />
Please get in touch. Thanks!<br />
<br />
--<br />
Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ <a
href="http://www.quantum-espresso.org" target="_blank">
http://www.quantum-espresso.org</a><br />
<br />
<br />
<br />
<br />
------------------------------<br />
<br />
Message: 4<br />
Date: Mon, 29 Aug 2016 16:51:26 +0900<br />
From: MitsuakiKawamura <<a href="mailto:mkawamura%40issp.u-tokyo.ac.jp">
mkawamura@issp.u-tokyo.ac.jp</a>><br />
Subject: Re: [Pw_forum] Anyone running on a SPARC64 architecture?<br />
To: PWSCF Forum <<a href="mailto:pw_forum%40pwscf.org">
pw_forum@pwscf.org</a>><br />
Message-ID: <<a
href="mailto:1ca4a9ae-4504-a6f3-aedb-14029f532faf%40issp.u-tokyo.ac.jp">
1ca4a9ae-4504-a6f3-aedb-14029f532faf@issp.u-tokyo.ac.jp</a>><br />
Content-Type: text/plain; charset="windows-1252"<br />
<br />
Dear Filippo<br />
<br />
Hello,<br />
<br />
I am using Quantum ESPRESSO on FX10(SPARC64IXfx) in my institute.<br />
I run configure script and then modify make.inc by hand.<br />
I attached my make.inc.<br />
It passes 16/17 CP tests in test-suite with MPI.<br />
<br />
Sorry, I am not sure whether it is the best configuration in FX10.<br />
I hope some knowledge from other FX10/K user.<br />
<br />
Best regards,<br />
<br />
Mitsuaki Kawamura<br />
<br />
On 2016/08/29 7:39, Filippo SPIGA wrote:<br />
> Hello,<br />
><br />
> anyone is currently running Quantum ESPRESSO on a SPARC64 architecture
(e.g. K Computer)?<br />
><br />
> Please get in touch. Thanks!<br />
><br />
> --<br />
> Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ <a
href="http://www.quantum-espresso.org" target="_blank">
http://www.quantum-espresso.org</a><br />
><br />
><br />
> _______________________________________________<br />
> Pw_forum mailing list<br />
> <a href="mailto:Pw_forum%40pwscf.org">Pw_forum@pwscf.org</a><br />
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">
http://pwscf.org/mailman/listinfo/pw_forum</a><br />
><br />
<br />
--<br />
------------------------------------------------------<br />
Dr. Mitsuaki Kawamura<br />
Software Advancement Team<br />
Supercomputer Section<br />
Materials Design and Characterization Laboratory<br />
The Institute for Solid State Physics, Kashiwa, Japan<br />
e-mail : <a href="mailto:mkawamura%40issp.u-tokyo.ac.jp">
mkawamura@issp.u-tokyo.ac.jp</a><br />
------------------------------------------------------<br />
-------------- next part --------------<br />
# make.inc. Generated from make.inc.in by configure.<br />
<br />
# compilation rules<br />
<br />
.SUFFIXES :<br />
.SUFFIXES : .o .c .f .f90<br />
<br />
# most fortran compilers can directly preprocess c-like directives: use<br />
# $(MPIF90) $(F90FLAGS) -c $<<br />
# if explicit preprocessing by the C preprocessor is needed, use:<br />
# $(CPP) $(CPPFLAGS) $< -o $*.F90<br />
# $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o<br />
# remember the tabulator in the first column !!!<br />
<br />
.f90.o:<br />
$(MPIF90) $(F90FLAGS) -c $<<br />
<br />
# .f.o and .c.o: do not modify<br />
<br />
.f.o:<br />
$(F77) $(FFLAGS) -c $<<br />
<br />
.c.o:<br />
$(CC) $(CFLAGS) -c $<<br />
<br />
<br />
<br />
# Top QE directory, useful for locating libraries, linking QE with
plugins<br />
# The following syntax should always point to TOPDIR:<br />
TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST))))<br />
# if it doesn't work, uncomment the following line (edit if needed):<br
/>
<br />
# TOPDIR =<br />
<br />
# DFLAGS = precompilation options (possible arguments to -D and -U)<br
/>
# used by the C compiler and
preprocessor<br />
# FDFLAGS = as DFLAGS, for the f90 compiler<br />
# See include/defs.h.README for a list of options and their meaning<br />
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)<br />
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas<br />
<br />
# MANUAL_DFLAGS = additional precompilation option(s), if desired<br />
# BEWARE: it
does not work for IBM xlf! Manually edit FDFLAGS<br />
MANUAL_DFLAGS =<br />
DFLAGS = -D__FFTW3 -D__MPI -D__PARA
-D__SCALAPACK<br />
FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)<br />
<br />
# IFLAGS = how to locate directories with *.h or *.f90 file to be
included<br />
# typically -I../include
-I/some/other/directory/<br />
# the latter contains .e.g. files needed
by FFT libraries<br />
<br />
IFLAGS = -I$(TOPDIR)/include -I../include/<br />
<br />
# MOD_FLAGS = flag used by f90 compiler to locate modules<br />
# Each Makefile defines the list of needed modules in MODFLAGS<br />
<br />
MOD_FLAG = -I<br />
<br />
# Compilers: fortran-90, fortran-77, C<br />
# If a parallel compilation is desired, MPIF90 should be a fortran-90<br />
# compiler that produces executables for parallel execution using MPI<br />
# (such as for instance mpif90, mpf90, mpxlf90,...);<br />
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)<br
/>
# If you have a parallel machine but no suitable candidate for MPIF90,<br />
# try to specify the directory containing "mpif.h" in IFLAGS<br />
# and to specify the location of MPI libraries in MPI_LIBS<br />
<br />
MPIF90 = mpifrtpx<br />
#F90 = frtpx<br />
CC = fccpx<br />
F77 = frtpx<br />
<br />
# C preprocessor and preprocessing flags - for explicit preprocessing,<br />
# if needed (see the compilation rules above)<br />
# preprocessing flags must include DFLAGS and IFLAGS<br />
<br />
CPP = fccpx<br />
CPPFLAGS = -P $(DFLAGS) $(IFLAGS)<br />
<br />
# compiler flags: C, F90, F77<br />
# C flags must include DFLAGS and IFLAGS<br />
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate
syntax<br />
<br />
CFLAGS = -O3 $(DFLAGS) $(IFLAGS)<br />
F90FLAGS = $(FFLAGS) -Cpp $(FDFLAGS) $(IFLAGS)
$(MODFLAGS)<br />
FFLAGS = -Kfast -g -Ksimd=2 -Kprefetch_indirect
-KXFILL #-Nquickdbg<br />
<br />
# compiler flags without optimization for fortran-77<br />
# the latter is NEEDED to properly compile dlamch.f, used by lapack<br />
<br />
FFLAGS_NOOPT = -O0 -g<br />
<br />
# compiler flag needed by some compilers when the main program is not
fortran<br />
# Currently used for Yambo<br />
<br />
FFLAGS_NOMAIN =<br />
<br />
# Linker, linker-specific flags (if any)<br />
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty<br />
<br />
LD = mpifrtpx<br />
LDFLAGS = -g<br />
LD_LIBS =<br />
<br />
# External Libraries (if any) : blas, lapack, fft, MPI<br />
<br />
# If you have nothing better, use the local copy :<br />
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a<br />
# BLAS_LIBS_SWITCH = internal<br />
<br />
BLAS_LIBS = -KSPARC64IXfx -SSL2BLAMP<br />
BLAS_LIBS_SWITCH = external<br />
<br />
# If you have nothing better, use the local copy :<br />
# LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a<br />
# LAPACK_LIBS_SWITCH = internal<br />
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !<br />
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order<br />
<br />
LAPACK_LIBS =<br />
LAPACK_LIBS_SWITCH = external<br />
<br />
ELPA_LIBS_SWITCH = disabled<br />
SCALAPACK_LIBS = -SCALAPACK<br />
<br />
# nothing needed here if the the internal copy of FFTW is compiled<br />
# (needs -D__FFTW in DFLAGS)<br />
<br />
FFT_LIBS = -lfftw3<br />
<br />
# HDF5 -- experimental<br />
HFD5_LIB =<br />
<br />
# For parallel execution, the correct path to MPI libraries must<br />
# be specified in MPI_LIBS (except for IBM if you use mpxlf)<br />
<br />
MPI_LIBS =<br />
<br />
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in
FDFLAGS<br />
<br />
MASS_LIBS =<br />
<br />
# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv<br />
<br />
AR = ar<br />
ARFLAGS = ruv<br />
<br />
# ranlib command. If ranlib is not needed (it isn't in most cases)
use<br />
# RANLIB = echo<br />
<br />
RANLIB = ranlib<br />
<br />
# all internal and external libraries - do not modify<br />
<br />
FLIB_TARGETS = all<br />
<br />
LIBOBJS = $(TOPDIR)/clib/clib.a
$(TOPDIR)/iotk/src/libiotk.a<br />
LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS)
$(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) ${HFD5_LIB} $(LD_LIBS)<br
/>
<br />
# wget or curl - useful to download from network<br />
WGET = wget -O<br />
<br />
# Install directory - not currently used<br />
PREFIX = /usr/local<br />
<br />
------------------------------<br />
<br />
Message: 5<br />
Date: Mon, 29 Aug 2016 18:27:07 +0900<br />
From: Kondaiah Samudrala <<a href="mailto:konda.physics%40gmail.com">
konda.physics@gmail.com</a>><br />
Subject: [Pw_forum] Installation error in EPW with QE-6.0-Beta version<br />
To: <a href="mailto:pw_forum%40pwscf.org">pw_forum@pwscf.org</a><br />
Message-ID:<br />
<CAKjMXpb0LHr=<a
href="mailto:q7Kgorodo1izds_f98Krj4pFe0FZbLKqKatR1A%40mail.gmail.com">
q7Kgorodo1izds_f98Krj4pFe0FZbLKqKatR1A@mail.gmail.com</a>><br />
Content-Type: text/plain; charset="utf-8"<br />
<br />
Dear all,<br />
<br />
I found below error for installation of epw (make epw ) in QE-6.0-beta<br />
version. can any one suggest me the way to install<br />
<br />
/mpif90 ../wannier_prog.F90 constants.o io.o utility.o parameters.o<br
/>
hamiltonian.o overlap.o kmesh.o disentangle.o wannierise.o plot.o<br />
transport.o /home/saint/Softwares/6.0/lapack-3.2/lapack.a<br />
/home/saint/Softwares/6.0/BLAS/blas.a -o ../../wannier90.x<br />
parameters.o: file not recognized: File truncated<br />
make[4]: *** [../../wannier90.x] Error 1<br />
make[4]: Leaving directory<br />
`/home/saint/Softwares/6.0/wannier90-2.0.1/src/obj'<br />
make[3]: *** [wannier] Error 2<br />
make[3]: Leaving directory
`/home/saint/Softwares/6.0/wannier90-2.0.1'<br />
make[2]: *** [w90] Error 1<br />
make[2]: Leaving directory `/home/saint/Softwares/6.0/install'<br />
make[1]: *** [w90] Error 1<br />
make[1]: Leaving directory `/home/saint/Softwares/6.0'<br />
make: *** [wannier] Error 2<br />
<br />
PS: Also, some details/clarification on "band_plot" tool in epw
update.<br />
<br />
with best regards<br />
S. Appalakondaiah<br />
Postdoctoral scholar<br />
SAINT, SKKU<br />
South Korea<br />
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