Re: [Pw_forum] [Q-e-developers] Availability beta version of Quantum ESPRESSO v6.0

[Ye Luo]

Hi Filippo,
It seems that this path is always included. Intel compiler (16 u3) doesn't
complain but GNU (5.4) does.
Ye

===
Ye Luo, Ph.D.
Leadership Computing Facility
Argonne National Laboratory

2016-08-29 10:08 GMT-05:00 Filippo Spiga :

> Hello Ye,
>
> On 29 Aug 2016, at 15:01, Ye Luo  wrote:
>
> I just noticed that src/ELPA is added in my building command line even
> though it is not included in the make.inc and I'm not using ELPA. The
> compiler complains about the non-existing path.
>
>
> Which compiler?
>
> ELPA is going to become a complete separate dependency instead of being
> part of the QE package (see "archive/"). Something like ScaLAPACK. Users
> will have to download, build and link it to QE explicitly. The configure in
> v6.0 will handle this case better than now.
>
> --
> Filippo SPIGA
> * Sent from my iPhone, sorry for typos *
>
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Re: [Pw_forum] Ti4+ Pseudopotential

[Manu Hegde]

Hi Thomas,
Here is my input file, I have modified the EPFL-THEOS one. I have attached
both input and test file (out put). But I found a pw-91 GGA, one which is
verified by Paolo. It has a valence configuration of [Ar] 3d2 4s0, which is
close to Ti4+. I started using the same.

One I have attached is PBE and my relax calculations did not converge.

Regards,
Manu
(University of Waterloo)

On Mon, Aug 29, 2016 at 7:21 AM, Paolo Giannozzi 
wrote:

> On Mon, Aug 29, 2016 at 1:17 PM, Thomas Brumme 
> wrote:
>
>
>> I would say, that it is usually a bad sign if there are nodes which
>> shouldn't be there, but I could be wrong...
>>
> ... but you aren't: pseudized atomic wavefunctions should be nodeless
>
> Paolo
>
> On 08/27/2016 09:06 PM, Manu Hegde wrote:
>
>> Hello All,
>> Posting again there was a typo.
>> I am trying to generate Ti pseudopotential with oxidation state *+4*. I
>> have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''.
>> When I did the PP test, i found this warning
>>Warning: n=1, l=0 expected 0 nodes, found 3
>>Setting wfc to zero for this iteration
>>
>> Is it okay to use this PP for further calculations?
>>
>> Thank You,
>>
>> Manu
>>
>> (University of Waterloo)
>>
>> On Sat, Aug 27, 2016 at 2:58 PM, Manu Hegde  wrote:
>>
>>> Hello All,
>>>
>>> I am trying to generate Ti pseudopotential with oxidation state +5. I
>>> have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''.
>>> When I did the PP test, i found this warning
>>>Warning: n=1, l=0 expected 0 nodes, found 3
>>>Setting wfc to zero for this iteration
>>>
>>> Is it okay to use this PP for further calculations?
>>>
>>> Thank You,
>>>
>>> Manu
>>>
>>> (University of Waterloo)
>>>
>>
>>
>>
>> ___
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>> listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> --
>> Dr. rer. nat. Thomas Brumme
>> Max Planck Institute for the Structure and Dynamics of Matter
>> Luruper Chaussee 149
>> 22761 Hamburg
>>
>> Tel:  +49 (0)40 8998 6557
>>
>> email: thomas.bru...@mpsd.mpg.de
>>
>>
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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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test1.ld1.in
Description: Binary data


test123.ld1.out
Description: Binary data
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Re: [Pw_forum] Availability beta version of Quantum ESPRESSO v6.0

[Paolo Giannozzi]

On Mon, Aug 29, 2016 at 4:01 PM, Ye Luo  wrote:


> I just noticed that src/ELPA is added in my building command line even
> though it is not included in the make.inc and I'm not using ELPA. The
> compiler complains about the non-existing path.
>

as long as it complains but works, not a big deal. I also complain all the
time against compilers (and many other things) but don't stop to work.

[...] in the charge density h5, its gvectors are still in a .dat file and
> the content of the h5 seems not human readable. Do you have plans to
> improve them?
>

there will be soon a new I/O format  (it is already there, actually, but it
is little tested and is not completely finished) with a simpler and more
logical data organization, so this problem, together with many others, will
disappear

Thanks to every one. It's great to have a major release of QE.
>

thank you! Paolo

>
> Best regards,
> Ye
>
> ===
> Ye Luo, Ph.D.
> Leadership Computing Facility
> Argonne National Laboratory
>
> 2016-08-28 16:51 GMT-05:00 Filippo SPIGA  espresso.org>:
>
>> 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=FrsRe
>> leaseView&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
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
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-- 
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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] [Q-e-developers] Availability beta version of Quantum ESPRESSO v6.0

[Filippo Spiga]

Hello Ye,

On 29 Aug 2016, at 15:01, Ye Luo  wrote:
> I just noticed that src/ELPA is added in my building command line even though 
> it is not included in the make.inc and I'm not using ELPA. The compiler 
> complains about the non-existing path.

Which compiler?

ELPA is going to become a complete separate dependency instead of being part of 
the QE package (see "archive/"). Something like ScaLAPACK. Users will have to 
download, build and link it to QE explicitly. The configure in v6.0 will handle 
this case better than now.

--
Filippo SPIGA
* Sent from my iPhone, sorry for typos *___
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Re: [Pw_forum] Availability beta version of Quantum ESPRESSO v6.0

[Ye Luo]

Hi Nicola,

I got similar files as you have.
For what I understand, the gk.hdf5 correspond to evc.h5 for the WF.
gvectors.dat serves charge-density.hdf5. The two g spaces are different.
I mean if gvectors.dat can be written similar to gk.hdf5 as a part of
charge-density.hdf5 and also make charge-density.hdf5 more readable.
I did h5ls charge-density.hdf5 and the contents are like in a machine
format. I would expect spin up/down with the coefficients dataset.

Ye


===
Ye Luo, Ph.D.
Leadership Computing Facility
Argonne National Laboratory

2016-08-29 9:30 GMT-05:00 nicola varini :

> Dear Ye, thanks to contribute with your feedback.
> 1. Yes it could be done. Maybe Filippo has in mind a clear way to do this.
> Locally we started to use spack (https://github.com/LLNL/spack) to
> install software on the cluster.
> In theory, spack should be able to solve the problem of dependencies quite
> seamless.
> 2. I developed mainly with Intel, but I'll try GCC a soon as I can.
>
> On the AUSURF112 benchmark my output is:
> [nvarini@deneb2 AUSURF112]$ ls -lrtah tempdir/gk.hdf5
> -rw-r--r-- 1 nvarini scitas-ge 3.0M 29. Aug 16:19 tempdir/gk.hdf5
> [nvarini@deneb2 AUSURF112]$ ls -lrtah tempdir/ausurf.save/
> Au.pbe-nd-van.UPFdata-file.xmlK1/
> charge-density.hdf5  gvectors.dat K2/
>
> Is the file gk.hdf5 what you are looking for? Is it created in your output
> directory?
>
> Nicola
>
>
>
> On 29.08.2016 16:01, Ye Luo wrote:
>
> Hi Filippo,
>
> I just noticed that src/ELPA is added in my building command line even
> though it is not included in the make.inc and I'm not using ELPA. The
> compiler complains about the non-existing path.
>
> I have tried the experimental HDF5 support in QE 6.0. It is great to have
> hdf5 support.
> 1, Some check could be added in the configure. Due to the mod file
> incompatible between compilers. I noticed most machines have installed hdf5
> library build with GNU. When I build QE Intel compilers, the compiler
> complains.
> 2, I tried to build QE with GNU 4.8.4. I need to uncomment "USE, intrinsic
> :: ISO_C_binding" first but then the compiler still complains about C_LOC.
> Unsolved.
> 3, I also tried it with GNU 5.4 and hdf5 1.8.16. The two mpio routines
> can't be found in the library at the linking. Adding "USE h5fdmpio" in
> hdf_qe.90 solves the issue. Maybe there is an interface change in more
> recent hdf5.
> I finally got the hdf5 working well in my test runs. Viva!
> I have CCd Nicola who develops the hdf5 support, he can probably
> investigate the issues and also answer the following question.
> I read the content of the h5 files. The wave function part, it has been
> well organized in kpoints and bands. however in the charge density h5, its
> gvectors are still in a .dat file and the content of the h5 seems not human
> readable. Do you have plans to improve them?
>
> Thanks to every one. It's great to have a major release of QE.
>
> Best regards,
> Ye
>
> ===
> Ye Luo, Ph.D.
> Leadership Computing Facility
> Argonne National Laboratory
>
> 2016-08-28 16:51 GMT-05:00 Filippo SPIGA  espresso.org>:
>
>> 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=FrsRe
>> leaseView&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
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> --
> Nicola Varini, PhD
>
> Scientific IT and Application Support (SCITAS)
> Theory and simulation of materials (THEOS)
> CE 0 813 (Bâtiment CE)
> Station 1
> CH-1015 Lausannehttp://scitas.epfl.ch
>
> Nicola Varini
>
>
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Re: [Pw_forum] Availability beta version of Quantum ESPRESSO v6.0

[nicola varini]

Dear Ye, thanks to contribute with your feedback.
1. Yes it could be done. Maybe Filippo has in mind a clear way to do this.
Locally we started to use spack (https://github.com/LLNL/spack) to 
install software on the cluster.
In theory, spack should be able to solve the problem of dependencies 
quite seamless.

2. I developed mainly with Intel, but I'll try GCC a soon as I can.

On the AUSURF112 benchmark my output is:
[nvarini@deneb2 AUSURF112]$ ls -lrtah tempdir/gk.hdf5
-rw-r--r-- 1 nvarini scitas-ge 3.0M 29. Aug 16:19 tempdir/gk.hdf5
[nvarini@deneb2 AUSURF112]$ ls -lrtah tempdir/ausurf.save/
Au.pbe-nd-van.UPFdata-file.xmlK1/
charge-density.hdf5  gvectors.dat K2/

Is the file gk.hdf5 what you are looking for? Is it created in your 
output directory?


Nicola



On 29.08.2016 16:01, Ye Luo wrote:

Hi Filippo,

I just noticed that src/ELPA is added in my building command line even 
though it is not included in the make.inc and I'm not using ELPA. The 
compiler complains about the non-existing path.


I have tried the experimental HDF5 support in QE 6.0. It is great to 
have hdf5 support.
1, Some check could be added in the configure. Due to the mod file 
incompatible between compilers. I noticed most machines have installed 
hdf5 library build with GNU. When I build QE Intel compilers, the 
compiler complains.
2, I tried to build QE with GNU 4.8.4. I need to uncomment "USE, 
intrinsic :: ISO_C_binding" first but then the compiler still 
complains about C_LOC. Unsolved.
3, I also tried it with GNU 5.4 and hdf5 1.8.16. The two mpio routines 
can't be found in the library at the linking. Adding "USE h5fdmpio" in 
hdf_qe.90 solves the issue. Maybe there is an interface change in more 
recent hdf5.

I finally got the hdf5 working well in my test runs. Viva!
I have CCd Nicola who develops the hdf5 support, he can probably 
investigate the issues and also answer the following question.
I read the content of the h5 files. The wave function part, it has 
been well organized in kpoints and bands. however in the charge 
density h5, its gvectors are still in a .dat file and the content of 
the h5 seems not human readable. Do you have plans to improve them?


Thanks to every one. It's great to have a major release of QE.

Best regards,
Ye

===
Ye Luo, Ph.D.
Leadership Computing Facility
Argonne National Laboratory

2016-08-28 16:51 GMT-05:00 Filippo SPIGA 
>:


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




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 


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--
Nicola Varini, PhD

Scientific IT and Application Support (SCITAS)
Theory and simulation of materials (THEOS)
CE 0 813 (Bâtiment CE)
Station 1
CH-1015 Lausanne
http://scitas.epfl.ch

Nicola Varini

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Re: [Pw_forum] Availability beta version of Quantum ESPRESSO v6.0

[Ye Luo]

Hi Filippo,

I just noticed that src/ELPA is added in my building command line even
though it is not included in the make.inc and I'm not using ELPA. The
compiler complains about the non-existing path.

I have tried the experimental HDF5 support in QE 6.0. It is great to have
hdf5 support.
1, Some check could be added in the configure. Due to the mod file
incompatible between compilers. I noticed most machines have installed hdf5
library build with GNU. When I build QE Intel compilers, the compiler
complains.
2, I tried to build QE with GNU 4.8.4. I need to uncomment "USE, intrinsic
:: ISO_C_binding" first but then the compiler still complains about C_LOC.
Unsolved.
3, I also tried it with GNU 5.4 and hdf5 1.8.16. The two mpio routines
can't be found in the library at the linking. Adding "USE h5fdmpio" in
hdf_qe.90 solves the issue. Maybe there is an interface change in more
recent hdf5.
I finally got the hdf5 working well in my test runs. Viva!
I have CCd Nicola who develops the hdf5 support, he can probably
investigate the issues and also answer the following question.
I read the content of the h5 files. The wave function part, it has been
well organized in kpoints and bands. however in the charge density h5, its
gvectors are still in a .dat file and the content of the h5 seems not human
readable. Do you have plans to improve them?

Thanks to every one. It's great to have a major release of QE.

Best regards,
Ye

===
Ye Luo, Ph.D.
Leadership Computing Facility
Argonne National Laboratory

2016-08-28 16:51 GMT-05:00 Filippo SPIGA :

> 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
>
>
> 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
>
>
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Re: [Pw_forum] Anyone running on a SPARC64 architecture?

[MitsuakiKawamura]

Dear Filippo

I attached them generated by QE 6.beta.

Mitsuaki Kawamura

On 2016/08/29 19:44, Filippo SPIGA wrote:

Thanks Mitsuaka,

can you run the configure and send me both the config.log and make.inc 
generated before any hand customization?

Thanks

On Aug 29, 2016, at 8:51 AM, MitsuakiKawamura  
wrote:

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


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--
---
東京大学物性研究所
物質設計評価施設　大型計算機室
ソフトウェア高度化推進チーム
河村光晶
e-mail : mkawam...@issp.u-tokyo.ac.jp
---
This file contains any messages produced by compilers while
running configure, to aid debugging if configure makes a mistake.

It was created by ESPRESSO configure 6.0-beta, which was
generated by GNU Autoconf 2.63.  Invocation command line was

  $ ./install/configure 

## - ##
## Platform. ##
## - ##

hostname = maki1
uname -m = x86_64
uname -r = 2.6.32-358.23.2.el6.x86_64
uname -s = Linux
uname -v = #1 SMP Sat Sep 14 05:32:37 EDT 2013

/usr/bin/uname -p = unknown
/bin/uname -X = unknown

/bin/arch  = x86_64
/usr/bin/arch -k   = unknown
/usr/convex/getsysinfo = unknown
/usr/bin/hostinfo  = unknown
/bin/machine   = unknown
/usr/bin/oslevel   = unknown
/bin/universe  = unknown

PATH: /opt/FJSVfxlang/GM-1.2.1-08/util/bin
PATH: /opt/FJSVfxlang/GM-1.2.1-08/bin
PATH: /usr/lib64/qt-3.3/bin
PATH: /opt/kusu/bin
PATH: /opt/kusu/sbin
PATH: /usr/pgsql-9.0/bin
PATH: /usr/local/bin
PATH: /bin
PATH: /usr/bin
PATH: /usr/local/sbin
PATH: /usr/sbin
PATH: /sbin
PATH: /opt/local/Linux-x86_64/bin
PATH: /opt/ibutils/bin
PATH: /home/i0012/i001200/bin/
PATH: /home/i0012/i001200/bin


## --- ##
## Core tests. ##
## --- ##

configure:1983: checking build system type
configure:2001: result: x86_64-pc-linux-gnu
configure:2027: checking ARCH
configure:2072: result: x86_64
configure:2094: checking setting AR... 
configure:2100: result: ar
configure:2104: checking setting ARFLAGS... 
configure:2119: result: ruv
configure:2304: checking for ifort
configure:2334: result: no
configure:2304: checking for pgf90
configure:2334: result: no
configure:2304: checking for pathf95
configure:2334: result: no
configure:2304: checking for sunf95
configure:2334: result: no
configure:2304: checking for openf95
configure:2334: result: no
configure:2304: checking for nagfor
configure:2334: result: no
configure:2304: checking for gfortran
configure:2320: found /usr/bin/gfortran
configure:2331: result: gfortran
configure:2347: WARNING: using cross tools not prefixed with host triplet
configure:2357: checking for Fortran compiler version
configure:2365: gfortran --version >&5
GNU Fortran (GCC) 4.4.7 20120313 (Red Hat 4.4.7-11)
Copyright (C) 2010 Free Software Foundation, Inc.

GNU Fortran comes with NO WARRANTY, to the extent permitted by law.
You may redistribute copies of GNU Fortran
under the terms of the GNU General Public License.
For more information about these matters, see the file named COPYING

configure:2369: $? = 0
configure:2376: gfortran -v >&5
Using built-in specs.
Target: x86_64-redhat-linux
Configured with: ../configure --prefix=/usr --mandir=/usr/share/man 
--infodir=/usr/share/info --with-bugurl=http://bugzilla.redhat.com/bugzilla 
--enable-bootstrap --enable-shared --enable-threads=posix 
--enable-checking=release --with-system-zlib --enable-__cxa_atexit 
--disable-libunwind-exceptions --enable-gnu-unique-object 
--enable-languages=c,c++,objc,obj-c++,java,fortran,ada --enable-java-awt=gtk 
--disable-dssi --with-java-home=/usr/lib/jvm/java-1.5.0-gcj-1.5.0.0/jre 
--enable-libgcj-multifile --enable-java-maintainer-mode 
--with-ecj-jar=/usr/share/java/eclipse-ecj.jar --disable-libjava-multilib 
--with-ppl --with-cloog --with-tune=generic --with-arch_32=i686 
--build=x86_64-redhat-linux
Thread model: posix
gcc version 4.4.7 20120313 (Red Hat 4.4.7-11) (GCC) 
configure:2380: $? = 0
configure:2387: gfortran -V >&5
gfortran: '-V' option must have argument
configure:2391: $? = 1
configure:2405: checking for Fortran compiler default output file name
configure:2427: gfortranconftest.f  >&5
configure:2431: $? = 0
configure:2469: result: a.out
configure:2488: checking whether the Fortran compiler works
configure:2521: result: yes
configure:2528: checking whether we are cross compiling
configure:2530: result: yes
configure:2533: checking for suffix of executables
configure:2540: gfortran -o conftestconftest.f  >&5
configu

Re: [Pw_forum] Pw_forum Digest, Vol 109, Issue 29

[mohammadreza hosseini]

LAGS   = -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 mailto:konda.physics%40gmail.com]>
Subject: [Pw_forum] Installation error in EPW with QE-6.0-Beta version
To: pw_forum@pwscf.org [mailto:pw_forum%40pwscf.org]
Message-ID:
   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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Re: [Pw_forum] Ti4+ Pseudopotential

[Paolo Giannozzi]

On Mon, Aug 29, 2016 at 1:17 PM, Thomas Brumme 
wrote:


> I would say, that it is usually a bad sign if there are nodes which
> shouldn't be there, but I could be wrong...
>
... but you aren't: pseudized atomic wavefunctions should be nodeless

Paolo

On 08/27/2016 09:06 PM, Manu Hegde wrote:

> Hello All,
> Posting again there was a typo.
> I am trying to generate Ti pseudopotential with oxidation state *+4*. I
> have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''.
> When I did the PP test, i found this warning
>Warning: n=1, l=0 expected 0 nodes, found 3
>Setting wfc to zero for this iteration
>
> Is it okay to use this PP for further calculations?
>
> Thank You,
>
> Manu
>
> (University of Waterloo)
>
> On Sat, Aug 27, 2016 at 2:58 PM, Manu Hegde  wrote:
>
>> Hello All,
>>
>> I am trying to generate Ti pseudopotential with oxidation state +5. I
>> have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 4p0''.
>> When I did the PP test, i found this warning
>>Warning: n=1, l=0 expected 0 nodes, found 3
>>Setting wfc to zero for this iteration
>>
>> Is it okay to use this PP for further calculations?
>>
>> Thank You,
>>
>> Manu
>>
>> (University of Waterloo)
>>
>
>
>
> ___
> Pw_forum mailing 
> listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> Dr. rer. nat. Thomas Brumme
> Max Planck Institute for the Structure and Dynamics of Matter
> Luruper Chaussee 149
> 22761 Hamburg
>
> Tel:  +49 (0)40 8998 6557
>
> email: thomas.bru...@mpsd.mpg.de
>
>
> ___
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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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Re: [Pw_forum] Installation error in EPW with QE-6.0-Beta version

[Paolo Giannozzi]

On Mon, Aug 29, 2016 at 11:27 AM, Kondaiah Samudrala <
konda.phys...@gmail.com> wrote:


> parameters.o: file not recognized: File truncated
>

for some reason, file parameters.o is not an object file (or not one
produced by your compiler)

Paolo
-- 
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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Re: [Pw_forum] Ti4+ Pseudopotential

[Thomas Brumme]

Dear Manu,

I would say, that it is usually a bad sign if there are nodes which 
shouldn't be there, but I could be wrong...
In general, the user manual of the atomic code already gives a nice 
overview. Important question would be:


Are the eigenenergies well reproduced, especially for the state you want?
How do the logarithmic derivatives look like?
What about ghost states?

Note, that the pseudo could be too biased if you use +4 state to create 
it; it is definitely less transferable...

Can you provide your input?

Regards

Thomas


On 08/27/2016 09:06 PM, Manu Hegde wrote:

Hello All,
Posting again there was a typo.
I am trying to generate Ti pseudopotential with oxidation state *+4*. 
I have assumed valelnce electronic configurations as ''[Ar] 3d0.0 4s0 
4p0''. When I did the PP test, i found this warning

   Warning: n=1, l=0 expected 0 nodes, found 3
   Setting wfc to zero for this iteration

Is it okay to use this PP for further calculations?

Thank You,

Manu

(University of Waterloo)

On Sat, Aug 27, 2016 at 2:58 PM, Manu Hegde > wrote:


Hello All,

I am trying to generate Ti pseudopotential with oxidation state
+5. I have assumed valelnce electronic configurations as ''[Ar]
3d0.0 4s0 4p0''. When I did the PP test, i found this warning
   Warning: n=1, l=0 expected 0 nodes, found 3
   Setting wfc to zero for this iteration

Is it okay to use this PP for further calculations?

Thank You,

Manu

(University of Waterloo)




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--
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg

Tel:  +49 (0)40 8998 6557

email: thomas.bru...@mpsd.mpg.de

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Re: [Pw_forum] Anyone running on a SPARC64 architecture?

[Filippo SPIGA]

Thanks Mitsuaka,

can you run the configure and send me both the config.log and make.inc 
generated before any hand customization?

Thanks

On Aug 29, 2016, at 8:51 AM, MitsuakiKawamura  
wrote:
> 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

--
Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ http://www.quantum-espresso.org


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Re: [Pw_forum] Installation error in EPW with QE-6.0-Beta version

[Filippo SPIGA]

Hello Kondaiah,

if you type "make" it tells you what you can build 


* * * * * * THIS IS A BETA RELEASE * * * * * *

to install Quantum ESPRESSO, type at the shell prompt:
  ./configure [--prefix=]
  make [-j] target

where target identifies one or multiple CORE PACKAGES:
  pw   basic code for scf, structure optimization, MD
  ph   phonon code, Gamma-only and third-order derivatives
  pwcond   ballistic conductance
  neb  code for Nudged Elastic Band method
  pp   postprocessing programs
  pwallsame as "make pw ph pp pwcond neb"
  cp   CP code: CP MD with ultrasoft pseudopotentials
  tddfpt   time dependent dft code
  gwl  GW with Lanczos chains
  ld1  utilities for pseudopotential generation
  upf  utilities for pseudopotential conversion
  xspectra X-ray core-hole spectroscopy calculations
  couple   Library interface for coupling to external codes
  gui  Graphical User Interface
  test-suite   Run semi-automated test-suite for regression testing
  all  same as "make pwall cp ld1 upf tddfpt"

where target is one of the following suite operation:
  doc  build documentation
  linkscreate links to all executables in bin/
  tar  create a tarball of the source tree
  tar-gui  create a standalone PWgui tarball from the GUI sources
  tar-qe-modes create a tarball for QE-modes (Emacs major modes for Quantum 
ESPRESSO)
  cleanremove executables and objects
  verycleanremove files produced by "configure" as well
  distcleanrevert distribution to the original status

 THIRD-PARTIES PACKAGES are not supperted in this beta release


EPW and wannier90 are not included in this beta.

I will ament the QE-FORGE message with an explicit list.

Cheers

On Aug 29, 2016, at 10:27 AM, Kondaiah Samudrala  
wrote:
> 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

--
Filippo SPIGA ~ Quantum ESPRESSO Foundation ~ http://www.quantum-espresso.org

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[Pw_forum] Installation error in EPW with QE-6.0-Beta version

[Kondaiah Samudrala]

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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Re: [Pw_forum] Anyone running on a SPARC64 architecture?

[MitsuakiKawamura]

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!

--
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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 : mkawam...@issp.u-tokyo.ac.jp
--
# 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__E