date:20210730

Re: [QE-users] Electron-phonon with Hubbard U is not supported

2021-07-30 Thread W2AGZ

Dear Iurii,

Paul Grant here. Not sure if we've met during my many planetary travels over
my long careers at IBM and EPRI.  Please go to www.w2agz.com .  I was taught
"molecular structure computational methods" by two of its pioneers Frank
Herman and Enrico Clementi while I was at IBM.  When I became a manager, I
hired John Hubbard into my group (John and I filed two "trade secrets" which
I'm not allowed to disclose yet!). 

To the point, I enjoyed reading your arxiv paper.  I'm one of the "founders"
of the structure of the copper oxide perovskites which IBM internationally
patented back in April, 1987.  I immediately began calculations  of the
electron-phonon pair coupling which I continued for two decades, especially
using Quantum-Espresso, in the hope of being able to predict magnon-spin
pairing in the CuO perovskites.  However, as you point out QE to date cannot
accommodate spin and lattice interactions at the same time to incorporate
into a BCS model.  The best I've been able to do was published in 2008 here
http://w2agz.com/Publications/Science%20

&%20Technology/W2AGZ/06%20(2008)%20Electronic%20Properties%20of%20Cubic%20Ro
cksalt%20CuO,%20IOP-CS%20129,%20012042%20(2008).pdf .  Overall summaries can
be found at http://w2agz.com/Publications/Science%20

&%20Technology/W2AGZ/11%20(2017)%20Superconducting%20Flucturations%20in%20On
e-dimensional%20Quasi-periodic%20%20Metallic%20Chains,%20(6-30-2017%20Submit
ted)%20QSMF-S-17-00033.pdf and the article following by Gulian, et al.
https://doi.org/10.1007/40509-017-0125-y .

Best and Keep in Touch,

 

Paul Michael Grant, PhD

Physicist and Science Writer

Senior Life Fellow, American Physical Society

Fellow, Institute of Physics, United Kingdom

Senior Member, IEEE

Member, MRS (1977-Present)

APS Distinguished Lecturer on Applications of Physics (2014-15) 

Staff Associate, Jet Propulsion Laboratory, NASA (2011-18)

Visiting Scholar, Applied Physics, Stanford (2005-2008)

EPRI Science Fellow (Retired)

IBM Research Staff Member/Manager Emeritus

Principal, W2AGZ Technologies

  w2...@w2agz.com

  http://www.w2agz.com


 

From: users [mailto:users-boun...@lists.quantum-espresso.org] On Behalf Of
Iurii TIMROV via users
Sent: Friday, July 30, 2021 12:49 AM
To: 526587466; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Electron-phonon with Hubbard U is not supported

 

Also, have a look at this paper: https://arxiv.org/pdf/2102.06840.pdf

 

Iurii

 

 

--
Dr. Iurii TIMROV
Senior Research Scientist

Theory and Simulation of Materials (THEOS)

Swiss Federal Institute of Technology Lausanne (EPFL)

CH-1015 Lausanne, Switzerland
+41 21 69 34 881

  http://people.epfl.ch/265334

  _  

From: users  on behalf of
526587466 via users 
Sent: Friday, July 30, 2021 9:29:06 AM
To: QEforum
Subject: [QE-users] Electron-phonon with Hubbard U is not supported 

 

Dear Sir, 

 

When performing the electron-phonon coupling calculations by the GGA+U
methods, it prints the error "Electron-phonon with Hubbard U is not
supported".  So,  the QE6.6 does not support the DFT+U calculations for the
electron-phonon coupling calculations, right?

 

Thanks.

 

Best regards,

 

Roc

 

HTU

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Re: [QE-users] pw.x Error for QE6.4

2021-07-30 Thread venky ch

Dear QE users,

I forgot to send you the make.inc file related to this error. kindly find
the attached one.

The configuration was done using this command as given below.

"./configure  FC=ifort F77=ifort MPICC=mpiicc MPIF90=mpiifort CC=icc
--with-scalapack=intelmpi"

thanks
venkatesh

On Sat, Jul 31, 2021 at 1:10 AM venky ch  wrote:

>
> Hi everyone, I tried to install QE 6.4 and got an error message while
> running pw.x with mpiifort as given below. Kindly help me to resolve the
> issue.
>
> thanks
> venkatesh
>
>
> ===
> mpiifort -static-intel -o pw.x \
>pwscf.o  libpw.a ../../Modules/libqemod.a
> ../../KS_Solvers/libks_solvers.a ../../FFTXlib/libqefft.a
> ../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a
> /home/proj/21/isuch/soft/QE/q-e-qe-6.4//clib/clib.a
>  /home/proj/21/isuch/soft/QE/q-e-qe-6.4//iotk/src/libiotk.a
>  -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
>  -L/home/proj/21/isuch/soft/QE/q-e-qe-6.4//FoX/lib  -lFoX_dom -lFoX_sax
> -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys
>  -L/home/proj/21/isuch/soft/fftw/lib -lfftw3  -lmkl_intel_lp64
>  -lmkl_sequential -lmkl_core -L/opt/intel/impi/4.1.0.024/intel64/lib
> -L/home/proj/21/isuch/soft/libxc_install/lib/ -lxcf90 -lxc
> ../../Modules/libqemod.a(functionals.o): In function `slater':
>
>
> ../../Modules/libqemod.a(functionals.o): In function `slater':
> /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:31:
> undefined reference to `xc_f90_func_init_'
> /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:32:
> undefined reference to `xc_f90_lda_exc_vxc_'
> /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:33:
> undefined reference to `xc_f90_func_end_'
> ../../Modules/libqemod.a(functionals.o): In function `pz':
>
>
> 
>
>
>
>


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Re: [QE-users] compilation errors @ QE 6.8 version

2021-07-30 Thread venky ch

Dear QE users,

I forgot to send you the make.inc file related to this error. kindly find
the attached one.

The configuration was done using this command as given below.

"./configure  FC=ifort F77=ifort MPICC=mpiicc MPIF90=mpif90 CC=icc
BLAS_LIBS='-L/usr/local/lib/' LAPACK_LIBS='-L/usr/local/lib/'
SCALAPACK_LIBS='-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64/'
--with-scalapack=intelmpi"



thanks

venkatesh

On Sat, Jul 31, 2021 at 1:09 AM venky ch  wrote:

>
> Dear QE users,
>
> Recently, I tried to install the QE 6.8 version. While doing "make pw", I
> have noticed an error as given below. I have given a search on the internet
> and found that it is related to the old version of gfortran used here. But
> this line is compiled using mpif90. Can someone help me to resolve this
> issue.
>
> thanks
> venkatesh
>
> =
>
> make[1]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/FFTXlib'
> ( cd upflib ; make TLDEPS= all || exit 1 )
>
> .
> .
> .
> .
> .
> mpif90 -O3 -g -I/opt/intel/composer_xe_2013.1.117/mkl/include/fftw -cpp
> -D__DFTI -D__MPI -D__SCALAPACK -D__LIBXC -D__FFTW
>  -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//external/devxlib/src
> -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//include
> -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FoX/finclude
>  -I/opt/intel/composer_xe_2013.1.117/mkl/include
> -I/home/proj/21/isuch/soft/libxc_install/include -I/opt/intel/impi/
> 4.1.0.024/intel64/include -I../UtilXlib -I../external/devxlib/src -c
> xmltools.f90
> xmltools.f90:51.16:
>
>   CHARACTER(LEN=:), ALLOCATABLE :: attrlist
> 1
> Error: Syntax error in CHARACTER declaration at (1)
> xmltools.f90:181.31:
>
>j1 = index ( attrlist(j0:), '=' )
>1
> Error: Syntax error in argument list at (1)
> xmltools.f90:182.29:
> .
> .
> .
> .
> .
> .
> .
> Error: Assumed-shape array 'zmat' at (1) cannot be an argument to the
> procedure 'c_loc' because it is not C interoperable
> Fatal Error: Error count reached limit of 25.
> make[1]: *** [xmltools.o] Error 1
> make[1]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/upflib'
> make: *** [libupf] Error 1
>
> =
>
> In version of gfortran is given as
>
> [isuch@delta-cluster upflib]$ gfortran -v
> 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 4.4.6 20110731 (Red Hat 4.4.6-3) (GCC)
>
>
>
>


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[QE-users] plot 1D charge density in quantum espresso

2021-07-30 Thread sara akbari

I want to plot 1D charge density along the bond length of silicon and
inserted lithium (Si-Li Line) in a nanowire and use post processing
calculation in quantum espresso. I have questions:
1) For 1D charge density plotting, should i choose iflag=0 or iflag=1 in
input file?
2) Do I have to use the positions of silicon in charge density file  for
x0(1) , x0(2) ,x0(3)?
3) What about e1(1), e1(2) and e1(3)?
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[QE-users] pw.x Error for QE6.4

2021-07-30 Thread venky ch

Hi everyone, I tried to install QE 6.4 and got an error message while
running pw.x with mpiifort as given below. Kindly help me to resolve the
issue.

thanks
venkatesh


===
mpiifort -static-intel -o pw.x \
   pwscf.o  libpw.a ../../Modules/libqemod.a
../../KS_Solvers/libks_solvers.a ../../FFTXlib/libqefft.a
../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a
/home/proj/21/isuch/soft/QE/q-e-qe-6.4//clib/clib.a
 /home/proj/21/isuch/soft/QE/q-e-qe-6.4//iotk/src/libiotk.a
 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
 -L/home/proj/21/isuch/soft/QE/q-e-qe-6.4//FoX/lib  -lFoX_dom -lFoX_sax
-lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys
 -L/home/proj/21/isuch/soft/fftw/lib -lfftw3  -lmkl_intel_lp64
 -lmkl_sequential -lmkl_core -L/opt/intel/impi/4.1.0.024/intel64/lib
-L/home/proj/21/isuch/soft/libxc_install/lib/ -lxcf90 -lxc
../../Modules/libqemod.a(functionals.o): In function `slater':


../../Modules/libqemod.a(functionals.o): In function `slater':
/home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:31:
undefined reference to `xc_f90_func_init_'
/home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:32:
undefined reference to `xc_f90_lda_exc_vxc_'
/home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:33:
undefined reference to `xc_f90_func_end_'
../../Modules/libqemod.a(functionals.o): In function `pz':



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[QE-users] compilation errors @ QE 6.8 version

2021-07-30 Thread venky ch

Dear QE users,

Recently, I tried to install the QE 6.8 version. While doing "make pw", I
have noticed an error as given below. I have given a search on the internet
and found that it is related to the old version of gfortran used here. But
this line is compiled using mpif90. Can someone help me to resolve this
issue.

thanks
venkatesh

=

make[1]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/FFTXlib'
( cd upflib ; make TLDEPS= all || exit 1 )

.
.
.
.
.
mpif90 -O3 -g -I/opt/intel/composer_xe_2013.1.117/mkl/include/fftw -cpp
-D__DFTI -D__MPI -D__SCALAPACK -D__LIBXC -D__FFTW
 -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//external/devxlib/src
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//include
-I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FoX/finclude
 -I/opt/intel/composer_xe_2013.1.117/mkl/include
-I/home/proj/21/isuch/soft/libxc_install/include -I/opt/intel/impi/
4.1.0.024/intel64/include -I../UtilXlib -I../external/devxlib/src -c
xmltools.f90
xmltools.f90:51.16:

  CHARACTER(LEN=:), ALLOCATABLE :: attrlist
1
Error: Syntax error in CHARACTER declaration at (1)
xmltools.f90:181.31:

   j1 = index ( attrlist(j0:), '=' )
   1
Error: Syntax error in argument list at (1)
xmltools.f90:182.29:
.
.
.
.
.
.
.
Error: Assumed-shape array 'zmat' at (1) cannot be an argument to the
procedure 'c_loc' because it is not C interoperable
Fatal Error: Error count reached limit of 25.
make[1]: *** [xmltools.o] Error 1
make[1]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/upflib'
make: *** [libupf] Error 1

=

In version of gfortran is given as

[isuch@delta-cluster upflib]$ gfortran -v
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 4.4.6 20110731 (Red Hat 4.4.6-3) (GCC)
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Re: [QE-users] Atomic velocities units

2021-07-30 Thread Lorenzo Paulatto

I'm not sure, actually the time conversion I gave you is for pw.x, as cp.x use 
Hartree units instead of Rydberg for the energy there is a possible factor 2 
difference (the base to find out this conversion is keep in mind that [ħ]=J·s=1 
in atomic units.

The input manual says that pw.x velocities are just "atomic units", no 
conversion is done in the code as far as I could see.
Also keep in mind that ATOMIC_VELOCITIES is a seldom used feature, and may have 
bugs (i.e. I recently found out that it does not work with svr thermostat 
because of a little bug)
hth
--
Lorenzo Paulatto - Paris
On Jul 29 2021, at 8:17 pm, valeria arteaga muñiz  
wrote:
>
> Hello Lorenzo,
>
> Thanks for your reply. This is also for the pw.x code, right?
>
> Best,
> Valeria
>
> From: Lorenzo Paulatto 
> (https://link.getmailspring.com/link/17a87165-f0ab-4c7c-9c86-aee213369...@getmailspring.com/0?redirect=mailto%3Apaulatz%40gmail.com&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
> Sent: Thursday, July 29, 2021 11:18 AM
> To: Quantum ESPRESSO users Forum 
> (https://link.getmailspring.com/link/17a87165-f0ab-4c7c-9c86-aee213369...@getmailspring.com/1?redirect=mailto%3Ausers%40lists.quantum-espresso.org&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
> Cc: users@lists.quantum-espresso.org 
> (https://link.getmailspring.com/link/17a87165-f0ab-4c7c-9c86-aee213369...@getmailspring.com/2?redirect=mailto%3Ausers%40lists.quantum-espresso.org&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D)
> Subject: Re: [QE-users] Atomic velocities units
>
>
>
>
> It depends on which units you have specified for atomic positions. Regarding 
> time,
> 1 a.u.=4.8378 * 10^-17 s
>
>
>
> kind regards
>
>
> --
> Lorenzo Paulatto - Paris
>
>
> On Jul 29 2021, at 5:20 am, valeria arteaga muñiz  
> wrote:
>
> > Hello everyone. I am trying to perform a MD run using the pw.x code. I'd 
> > like to use the atomic positions and also velocities from another run in 
> > Angstroms and Å/picoseconds to the QE input, but I am not sure about the 
> > units I need to use. In the documentation, there says it should be atomic 
> > units, and when I read the co.c documentation it was the same, but in the 
> > description they mentioned we needed to use the units as they're in the 
> > atomic positions card and time in a.u. does anyone have an idea of what 
> > convertion should I use?
> >
> > Thanks for your time
> >
> > ___
> >
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> >
> > users mailing list users@lists.quantum-espresso.org
> >
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
>
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

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Re: [QE-users] HP with tetrahedra is not supported

2021-07-30 Thread Iurii TIMROV via users

Dear Roc,


> So, the QE 6.6 does not support the "occupations= 'tetrahedra_opt',", right?


Right.


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of 526587466 
via users 
Sent: Friday, July 30, 2021 12:30:55 PM
To: QEforum
Subject: [QE-users] HP with tetrahedra is not supported

Dear Sir,

When calculating the U value, it prints the error "HP with tetrahedra is not 
supported". So, the QE 6.6 does not support the "occupations= 
'tetrahedra_opt',", right?

Thanks.

Best,

Roc

HTU


[https://mail-online.nosdn.127.net/qiyelogo/defaultAvatar.png]
526587466

526587...@qq.com

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[QE-users] HP with tetrahedra is not supported

2021-07-30 Thread 526587466 via users







Dear Sir,When calculating the U value, it prints the error "HP with tetrahedra is not supported". So, the QE 6.6 does not support the "occupations= 'tetrahedra_opt',", right?Thanks.Best,RocHTU






 










526587466




526587...@qq.com








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定制

 



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Re: [QE-users] Electron-phonon with Hubbard U is not supported

2021-07-30 Thread Iurii TIMROV via users

Also, have a look at this paper: https://arxiv.org/pdf/2102.06840.pdf


Iurii



--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of 526587466 
via users 
Sent: Friday, July 30, 2021 9:29:06 AM
To: QEforum
Subject: [QE-users] Electron-phonon with Hubbard U is not supported

Dear Sir,

When performing the electron-phonon coupling calculations by the GGA+U methods, 
it prints the error "Electron-phonon with Hubbard U is not supported".  So,  
the QE6.6 does not support the DFT+U calculations for the electron-phonon 
coupling calculations, right?

Thanks.

Best regards,

Roc

HTU
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Re: [QE-users] Electron-phonon with Hubbard U is not supported

2021-07-30 Thread Iurii TIMROV via users

Electron-phonon with Hubbard U is implemented but not (thoroughly) tested, this 
is why it is disabled. You can try to comment out the call to "errore" that 
stops the code and try to proceed, but please check carefully whether what you 
obtain makes sense and try to benchmark this somehow if possible. Also, use the 
latest version of QE, i.e. v6.8.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of 526587466 
via users 
Sent: Friday, July 30, 2021 9:29:06 AM
To: QEforum
Subject: [QE-users] Electron-phonon with Hubbard U is not supported

Dear Sir,

When performing the electron-phonon coupling calculations by the GGA+U methods, 
it prints the error "Electron-phonon with Hubbard U is not supported".  So,  
the QE6.6 does not support the DFT+U calculations for the electron-phonon 
coupling calculations, right?

Thanks.

Best regards,

Roc

HTU
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[QE-users] Electron-phonon with Hubbard U is not supported

2021-07-30 Thread 526587466 via users






Dear Sir,When performing the electron-phonon coupling calculations by the GGA+U methods, it prints the error "Electron-phonon with Hubbard U is not supported".  So,  the QE6.6 does not support the DFT+U calculations for the electron-phonon coupling calculations, right?Thanks.Best regards,RocHTU


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