[Pw_forum] Pw_forum Digest, Vol 109, Issue 29
mohammadreza hosseini
mhr.hosseini at Modares.ac.ir
Mon Aug 29 13:35:42 CEST 2016
Dear prof
the problem of igcx was solved but after running the scf we got the error :
Error in routine diropn (10):
error opening bahrami/bahrami.wfc1
What is the problem ? How can i solve it ?
Best
-----Original Message-----
From: pw_forum-request at pwscf.org
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Date: Mon, 29 Aug 2016 12:00:02 +0200
Subject: Pw_forum Digest, Vol 109, Issue 29
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Today's Topics:
1. Re: error messege igcx (Paolo Giannozzi)
2. Availability beta version of Quantum ESPRESSO v6.0 (Filippo SPIGA)
3. Anyone running on a SPARC64 architecture? (Filippo SPIGA)
4. Re: Anyone running on a SPARC64 architecture? (MitsuakiKawamura)
5. Installation error in EPW with QE-6.0-Beta version
(Kondaiah Samudrala)
----------------------------------------------------------------------
Message: 1
Date: Sun, 28 Aug 2016 20:01:11 +0200
From: Paolo Giannozzi <p.giannozzi at gmail.com
[mailto:p.giannozzi%40gmail.com]>
Subject: Re: [Pw_forum] error messege igcx
To: PWSCF Forum <pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]>
Message-ID:
<CAPMgbCs6evqDecUaN+NRdYTKTc0f1T5XnjHV+BT9YXW3mDGt9A at mail.gmail.com
[mailto:CAPMgbCs6evqDecUaN%2BNRdYTKTc0f1T5XnjHV%2BBT9YXW3mDGt9A%40mail.gmail.com]>
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I see: the error is misleading and should be better formulated, but it is a
well known error. You are using pseudopotentials generated with different
XC functionals (PBE and PBESOL). You can do this, but you have to
explicitly set the XC functional you want via the input parameter
"input_dft"
Paolo
On Sat, Aug 27, 2016 at 10:05 AM, mohammadreza hosseini <
mhr.hosseini at modares.ac.ir [mailto:mhr.hosseini%40modares.ac.ir]> wrote:
> Dear paolo
>
> The igcx error was happened during SCF calculations while the relax
> computation was done with same pseudopotentials and if the error was
> related to different Functionals the relax could not have done too.
>
>
>
> _______________________________________________
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Message: 2
Date: Sun, 28 Aug 2016 22:51:14 +0100
From: Filippo SPIGA <filippo.spiga at quantum-espresso.org
[mailto:filippo.spiga%40quantum-espresso.org]>
Subject: [Pw_forum] Availability beta version of Quantum ESPRESSO v6.0
To: pw_users at pwscf.org [mailto:pw_users%40pwscf.org]
Cc: General discussion list for Quantum ESPRESSO developers
<q-e-developers at qe-forge.org [mailto:q-e-developers%40qe-forge.org]>,
PWSCF Forum <Pw_forum at pwscf.org [mailto:Pw_forum%40pwscf.org]>
Message-ID:
<8E0FC8D8-C18E-4F87-8C0E-D3DBF0728031 at quantum-espresso.org
[mailto:8E0FC8D8-C18E-4F87-8C0E-D3DBF0728031%40quantum-espresso.org]>
Content-Type: text/plain; charset=us-ascii
Dear all,
the Quantum ESPRESSO Development Team is pleased to release a beta version
of Quantum ESPRESSO v6.0.
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:
http://qeforge.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView&release_id=219
[http://qeforge.qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView&release_id=219]
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.
We appreciate and value your feedback, PLEASE download and try it. We look
forward to hearing from you.
Happy Computing
--
Filippo SPIGA ~ Quantum ESPRESSO Foundation ~
http://www.quantum-espresso.org [http://www.quantum-espresso.org/]
------------------------------
Message: 3
Date: Sun, 28 Aug 2016 23:39:15 +0100
From: Filippo SPIGA <filippo.spiga at quantum-espresso.org
[mailto:filippo.spiga%40quantum-espresso.org]>
Subject: [Pw_forum] Anyone running on a SPARC64 architecture?
To: PWSCF Forum <Pw_forum at pwscf.org [mailto:Pw_forum%40pwscf.org]>
Message-ID:
<EF454C52-3C42-4049-996B-5FDE880319A3 at quantum-espresso.org
[mailto:EF454C52-3C42-4049-996B-5FDE880319A3%40quantum-espresso.org]>
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Hello,
anyone is currently running Quantum ESPRESSO on a SPARC64 architecture (e.g.
K Computer)?
Please get in touch. Thanks!
--
Filippo SPIGA ~ Quantum ESPRESSO Foundation ~
http://www.quantum-espresso.org [http://www.quantum-espresso.org/]
------------------------------
Message: 4
Date: Mon, 29 Aug 2016 16:51:26 +0900
From: MitsuakiKawamura <mkawamura at issp.u-tokyo.ac.jp
[mailto:mkawamura%40issp.u-tokyo.ac.jp]>
Subject: Re: [Pw_forum] Anyone running on a SPARC64 architecture?
To: PWSCF Forum <pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]>
Message-ID: <1ca4a9ae-4504-a6f3-aedb-14029f532faf at issp.u-tokyo.ac.jp
[mailto:1ca4a9ae-4504-a6f3-aedb-14029f532faf%40issp.u-tokyo.ac.jp]>
Content-Type: text/plain; charset="windows-1252"
Dear Filippo
Hello,
I am using Quantum ESPRESSO on FX10(SPARC64IXfx) in my institute.
I run configure script and then modify make.inc by hand.
I attached my make.inc.
It passes 16/17 CP tests in test-suite with MPI.
Sorry, I am not sure whether it is the best configuration in FX10.
I hope some knowledge from other FX10/K user.
Best regards,
Mitsuaki Kawamura
On 2016/08/29 7:39, Filippo SPIGA wrote:
> Hello,
>
> anyone is currently running Quantum ESPRESSO on a SPARC64 architecture
(e.g. K Computer)?
>
> Please get in touch. Thanks!
>
> --
> Filippo SPIGA ~ Quantum ESPRESSO Foundation ~
http://www.quantum-espresso.org [http://www.quantum-espresso.org/]
>
>
> _______________________________________________
> Pw_forum mailing list
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>
--
------------------------------------------------------
Dr. Mitsuaki Kawamura
Software Advancement Team
Supercomputer Section
Materials Design and Characterization Laboratory
The Institute for Solid State Physics, Kashiwa, Japan
e-mail : mkawamura at issp.u-tokyo.ac.jp
[mailto:mkawamura%40issp.u-tokyo.ac.jp]
------------------------------------------------------
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# make.inc. Generated from make.inc.in by configure.
# compilation rules
.SUFFIXES :
.SUFFIXES : .o .c .f .f90
# most fortran compilers can directly preprocess c-like directives: use
# $(MPIF90) $(F90FLAGS) -c $<
# if explicit preprocessing by the C preprocessor is needed, use:
# $(CPP) $(CPPFLAGS) $< -o $*.F90
# $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
# remember the tabulator in the first column !!!
.f90.o:
$(MPIF90) $(F90FLAGS) -c $<
# .f.o and .c.o: do not modify
.f.o:
$(F77) $(FFLAGS) -c $<
.c.o:
$(CC) $(CFLAGS) -c $<
# Top QE directory, useful for locating libraries, linking QE with plugins
# The following syntax should always point to TOPDIR:
TOPDIR = $(dir $(abspath $(filter %make.inc,$(MAKEFILE_LIST))))
# if it doesn't work, uncomment the following line (edit if needed):
# TOPDIR =
# DFLAGS = precompilation options (possible arguments to -D and -U)
# used by the C compiler and preprocessor
# FDFLAGS = as DFLAGS, for the f90 compiler
# See include/defs.h.README for a list of options and their meaning
# With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
# For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
# MANUAL_DFLAGS = additional precompilation option(s), if desired
# BEWARE: it does not work for IBM xlf! Manually edit
FDFLAGS
MANUAL_DFLAGS =
DFLAGS = -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK
FDFLAGS = $(DFLAGS) $(MANUAL_DFLAGS)
# IFLAGS = how to locate directories with *.h or *.f90 file to be included
# typically -I../include -I/some/other/directory/
# the latter contains .e.g. files needed by FFT libraries
IFLAGS = -I$(TOPDIR)/include -I../include/
# MOD_FLAGS = flag used by f90 compiler to locate modules
# Each Makefile defines the list of needed modules in MODFLAGS
MOD_FLAG = -I
# Compilers: fortran-90, fortran-77, C
# If a parallel compilation is desired, MPIF90 should be a fortran-90
# compiler that produces executables for parallel execution using MPI
# (such as for instance mpif90, mpf90, mpxlf90,...);
# otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
# If you have a parallel machine but no suitable candidate for MPIF90,
# try to specify the directory containing "mpif.h" in IFLAGS
# and to specify the location of MPI libraries in MPI_LIBS
MPIF90 = mpifrtpx
#F90 = frtpx
CC = fccpx
F77 = frtpx
# C preprocessor and preprocessing flags - for explicit preprocessing,
# if needed (see the compilation rules above)
# preprocessing flags must include DFLAGS and IFLAGS
CPP = fccpx
CPPFLAGS = -P $(DFLAGS) $(IFLAGS)
# compiler flags: C, F90, F77
# C flags must include DFLAGS and IFLAGS
# F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate
syntax
CFLAGS = -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS = $(FFLAGS) -Cpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -Kfast -g -Ksimd=2 -Kprefetch_indirect -KXFILL #-Nquickdbg
# compiler flags without optimization for fortran-77
# the latter is NEEDED to properly compile dlamch.f, used by lapack
FFLAGS_NOOPT = -O0 -g
# compiler flag needed by some compilers when the main program is not
fortran
# Currently used for Yambo
FFLAGS_NOMAIN =
# Linker, linker-specific flags (if any)
# Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
LD = mpifrtpx
LDFLAGS = -g
LD_LIBS =
# External Libraries (if any) : blas, lapack, fft, MPI
# If you have nothing better, use the local copy :
# BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
# BLAS_LIBS_SWITCH = internal
BLAS_LIBS = -KSPARC64IXfx -SSL2BLAMP
BLAS_LIBS_SWITCH = external
# If you have nothing better, use the local copy :
# LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
# LAPACK_LIBS_SWITCH = internal
# For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
# remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
LAPACK_LIBS =
LAPACK_LIBS_SWITCH = external
ELPA_LIBS_SWITCH = disabled
SCALAPACK_LIBS = -SCALAPACK
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS = -lfftw3
# HDF5 -- experimental
HFD5_LIB =
# For parallel execution, the correct path to MPI libraries must
# be specified in MPI_LIBS (except for IBM if you use mpxlf)
MPI_LIBS =
# IBM-specific: MASS libraries, if available and if -D__MASS is defined in
FDFLAGS
MASS_LIBS =
# ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
AR = ar
ARFLAGS = ruv
# ranlib command. If ranlib is not needed (it isn't in most cases) use
# RANLIB = echo
RANLIB = ranlib
# all internal and external libraries - do not modify
FLIB_TARGETS = all
LIBOBJS = $(TOPDIR)/clib/clib.a $(TOPDIR)/iotk/src/libiotk.a
LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS)
$(MPI_LIBS) $(MASS_LIBS) ${HFD5_LIB} $(LD_LIBS)
# wget or curl - useful to download from network
WGET = wget -O
# Install directory - not currently used
PREFIX = /usr/local
------------------------------
Message: 5
Date: Mon, 29 Aug 2016 18:27:07 +0900
From: Kondaiah Samudrala <konda.physics at gmail.com
[mailto:konda.physics%40gmail.com]>
Subject: [Pw_forum] Installation error in EPW with QE-6.0-Beta version
To: pw_forum at pwscf.org [mailto:pw_forum%40pwscf.org]
Message-ID:
<CAKjMXpb0LHr=q7Kgorodo1izds_f98Krj4pFe0FZbLKqKatR1A at mail.gmail.com
[mailto:q7Kgorodo1izds_f98Krj4pFe0FZbLKqKatR1A%40mail.gmail.com]>
Content-Type: text/plain; charset="utf-8"
Dear all,
I found below error for installation of epw (make epw ) in QE-6.0-beta
version. can any one suggest me the way to install
/mpif90 ../wannier_prog.F90 constants.o io.o utility.o parameters.o
hamiltonian.o overlap.o kmesh.o disentangle.o wannierise.o plot.o
transport.o /home/saint/Softwares/6.0/lapack-3.2/lapack.a
/home/saint/Softwares/6.0/BLAS/blas.a -o ../../wannier90.x
parameters.o: file not recognized: File truncated
make[4]: *** [../../wannier90.x] Error 1
make[4]: Leaving directory
`/home/saint/Softwares/6.0/wannier90-2.0.1/src/obj'
make[3]: *** [wannier] Error 2
make[3]: Leaving directory `/home/saint/Softwares/6.0/wannier90-2.0.1'
make[2]: *** [w90] Error 1
make[2]: Leaving directory `/home/saint/Softwares/6.0/install'
make[1]: *** [w90] Error 1
make[1]: Leaving directory `/home/saint/Softwares/6.0'
make: *** [wannier] Error 2
PS: Also, some details/clarification on "band_plot" tool in epw update.
with best regards
S. Appalakondaiah
Postdoctoral scholar
SAINT, SKKU
South Korea
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