Re: [QE-users] Immediate segfault in pw.x when compiled on SGI machine

2021-10-14 Thread Paolo Giannozzi 
On Fri, Oct 15, 2021 at 5:49 AM Nikolas Antolin  wrote:

>
> Obviously, I will be looking further into this tomorrow but welcome
> suggestions as to flags to loosen the standards interpretation of IntelMPI.
>

Suggestion: check whether the tests provided in FFTXlibs/tests work. Use
the latest development version from gitlab.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [QE-users] Immediate segfault in pw.x when compiled on SGI machine

2021-10-14 Thread Nikolas Antolin 
Having read the FAQ before posting, this response is approximately what I
expected. Unfortunately, more analysis on my part shows it is very likely
incorrect.

On the same machine built against the same libraries with the exception of
the specific MKL (blacs_openmpi vs blacs_intelmpi) library but with OpenMPI
3.1.6, pw.x runs inputs from the test-suite without issue. This suggests to
me that some part of the code is in loose compliance with the MPI standard,
causing memory issues/incompatibilities with certain implementations.

This is further supported by a full stack trace when the software is built
against HPE MPT, which indicates a memory issue with the in-place AllReduce
operation on line 253 of FFTXlib/stick_base.f90. I can't be certain that
this is the same issue encountered with IntelMPI, but it's certainly
possible even with slightly different output given application output
buffering on the machine.

Obviously, I will be looking further into this tomorrow but welcome
suggestions as to flags to loosen the standards interpretation of IntelMPI.

Regards,
Nik Antolin

On Thu, Oct 14, 2021, 00:23 Paolo Giannozzi  wrote:

> On Thu, Oct 14, 2021 at 1:09 AM Nikolas Antolin 
> wrote:
>
> (basically worthless as far as I can tell):
>> #0  0x2af86df05817 in atan () from /lib64/libm.so.6
>>
>
> well, maybe not completely worthless: the segfault happens in the arctan
> function, presumably because the compiler links a wrong set of mathematical
> libraries. There is something weird in the software of your machine.
>
> QE does not use any nonstandard, "advanced", exotic features of MPI, as
> far as I know, All MPI libraries should work.
>
> Paolo
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> 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] unexpected compilation error QE 6.8

2021-10-14 Thread Giuseppe Mattioli 


Dear Pietro
Thank you very much, it works now.


compiling without internet connection is a bit of a pain


It didn't use to be this way... :-o

Best Wishes
Giuseppe

Quoting Pietro Bonfa' :


Dear Giuseppe,

compiling without internet connection is a bit of a pain, but I guess
you were nearly there. I did

cd QE_ROOT/external/devxlib
tar xzf /path/to/devicexlib-master.tar.gz --strip-components=1 -C .

and the content of 'external/devxlib' looked like this

bck  bin  config  config.log  configure  extlibs  include  install
Makefile  make.inc  README.md  src  src_generator

Now it is compiling smoothly while I'm writing this email disconnected
from the internet.

HTH,
best regards,
Pietro




On 10/14/21 16:56, Giuseppe Mattioli wrote:


Dear all
After a successful ./configure, I'm facing a "new" problem in the
compilation of QE 6.8. make tries to find and download some external
libraries, but the machine is not connected to internet and it fails.
I've also tried to download the devicexlib-master.tar.gz archive and to
put it manually in the /opt/local/QE/6.8/external/devxlib directory, but
it doesn't change a thing.

cd install ; make -f extlibs_makefile libcuda
make[1]: Entering directory `/opt/local/QE/6.8/install'
cd ../external/devxlib; \
if test ! -e configure; then \
wget
"https://gitlab.com/max-centre/components/devicexlib/-/archive/master/devicexlib-master.tar.gz
-O devxlib.tar.gz || curl
"https://gitlab.com/max-centre/components/devicexlib/-/archive/master/devicexlib-master.tar.gz
-o devxlib.tar.gz ; \
tar xzf devxlib.tar.gz --strip-components=1 -C . ; \
rm devxlib.tar.gz ; \
fi; \
touch make.inc; \
make clean; \
export F90FLAGS=""; \
./configure FC=gfortran CC=cc \
--with-cuda=no \
--with-cuda-cc= \
--with-cuda-runtime= \
--disable-parallel \
--enable-cuda-env-check=no; \
make all
--2021-10-14 16:46:49--
https://gitlab.com/max-centre/components/devicexlib/-/archive/master/devicexlib-master.tar.gz

Risoluzione di gitlab.com (gitlab.com)... fallito: Nome o servizio
sconosciuto.
wget: impossibile risolvere l'indirizzo dell'host "gitlab.com"
  % Total% Received % Xferd  Average Speed   TimeTime Time
Current
 Dload  Upload   Total   SpentLeft
Speed
  0 00 00 0  0  0 --:--:--  0:00:19
--:--:-- 0curl: (6) Could not resolve host: gitlab.com; Errore
sconosciuto

gzip: stdin: unexpected end of file
tar: Child returned status 1
tar: Error is not recoverable: exiting now
make[2]: Entering directory `/opt/local/QE/6.8/external/devxlib'
make[2]: *** Nessuna regola per generare l'obiettivo «clean».  Stop.
make[2]: Leaving directory `/opt/local/QE/6.8/external/devxlib'
/bin/sh: line 9: ./configure: File o directory non esistente
make[2]: Entering directory `/opt/local/QE/6.8/external/devxlib'
make[2]: *** Nessuna regola per generare l'obiettivo «all».  Stop.
make[2]: Leaving directory `/opt/local/QE/6.8/external/devxlib'
make[1]: *** [libcuda_devxlib] Errore 2
make[1]: Leaving directory `/opt/local/QE/6.8/install'
make: *** [libcuda] Errore 2

Any suggestion?
Thank you in advance
Giuseppe


GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: 

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studenti - Indica 00308780345 nella tua denuncia dei redditi.

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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: 

___
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Re: [QE-users] unexpected compilation error QE 6.8

2021-10-14 Thread Pietro Bonfa' 

Dear Giuseppe,

compiling without internet connection is a bit of a pain, but I guess
you were nearly there. I did

cd QE_ROOT/external/devxlib
tar xzf /path/to/devicexlib-master.tar.gz --strip-components=1 -C .

and the content of 'external/devxlib' looked like this

bck  bin  config  config.log  configure  extlibs  include  install
Makefile  make.inc  README.md  src  src_generator

Now it is compiling smoothly while I'm writing this email disconnected
from the internet.

HTH,
best regards,
Pietro




On 10/14/21 16:56, Giuseppe Mattioli wrote:


Dear all
After a successful ./configure, I'm facing a "new" problem in the
compilation of QE 6.8. make tries to find and download some external
libraries, but the machine is not connected to internet and it fails.
I've also tried to download the devicexlib-master.tar.gz archive and to
put it manually in the /opt/local/QE/6.8/external/devxlib directory, but
it doesn't change a thing.

cd install ; make -f extlibs_makefile libcuda
make[1]: Entering directory `/opt/local/QE/6.8/install'
cd ../external/devxlib; \
 if test ! -e configure; then \
 wget
"https://gitlab.com/max-centre/components/devicexlib/-/archive/master/devicexlib-master.tar.gz
-O devxlib.tar.gz || curl
"https://gitlab.com/max-centre/components/devicexlib/-/archive/master/devicexlib-master.tar.gz
-o devxlib.tar.gz ; \
 tar xzf devxlib.tar.gz --strip-components=1 -C . ; \
 rm devxlib.tar.gz ; \
 fi; \
 touch make.inc; \
 make clean; \
 export F90FLAGS=""; \
 ./configure FC=gfortran CC=cc \
 --with-cuda=no \
 --with-cuda-cc= \
 --with-cuda-runtime= \
 --disable-parallel \
 --enable-cuda-env-check=no; \
 make all
--2021-10-14 16:46:49--
https://gitlab.com/max-centre/components/devicexlib/-/archive/master/devicexlib-master.tar.gz

Risoluzione di gitlab.com (gitlab.com)... fallito: Nome o servizio
sconosciuto.
wget: impossibile risolvere l'indirizzo dell'host "gitlab.com"
   % Total% Received % Xferd  Average Speed   TimeTime Time
Current
  Dload  Upload   Total   SpentLeft
Speed
   0 00 00 0  0  0 --:--:--  0:00:19
--:--:-- 0curl: (6) Could not resolve host: gitlab.com; Errore
sconosciuto

gzip: stdin: unexpected end of file
tar: Child returned status 1
tar: Error is not recoverable: exiting now
make[2]: Entering directory `/opt/local/QE/6.8/external/devxlib'
make[2]: *** Nessuna regola per generare l'obiettivo «clean».  Stop.
make[2]: Leaving directory `/opt/local/QE/6.8/external/devxlib'
/bin/sh: line 9: ./configure: File o directory non esistente
make[2]: Entering directory `/opt/local/QE/6.8/external/devxlib'
make[2]: *** Nessuna regola per generare l'obiettivo «all».  Stop.
make[2]: Leaving directory `/opt/local/QE/6.8/external/devxlib'
make[1]: *** [libcuda_devxlib] Errore 2
make[1]: Leaving directory `/opt/local/QE/6.8/install'
make: *** [libcuda] Errore 2

Any suggestion?
Thank you in advance
Giuseppe


GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: 

___
Quantum ESPRESSO is supported by MaX
(http://www.max-centre.eu/

users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users>


Firma il tuo 5x1000 all’Università di Parma, aiutaci a essere sempre più 
accoglienti e inclusivi verso le nostre studentesse e i nostri studenti - 
Indica 00308780345 nella tua denuncia dei redditi.
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[QE-users] unexpected compilation error QE 6.8

2021-10-14 Thread Giuseppe Mattioli 


Dear all
After a successful ./configure, I'm facing a "new" problem in the  
compilation of QE 6.8. make tries to find and download some external  
libraries, but the machine is not connected to internet and it fails.  
I've also tried to download the devicexlib-master.tar.gz archive and  
to put it manually in the /opt/local/QE/6.8/external/devxlib  
directory, but it doesn't change a thing.


cd install ; make -f extlibs_makefile libcuda
make[1]: Entering directory `/opt/local/QE/6.8/install'
cd ../external/devxlib; \
if test ! -e configure; then \
wget  
"https://gitlab.com/max-centre/components/devicexlib/-/archive/master/devicexlib-master.tar.gz"; -O devxlib.tar.gz || curl "https://gitlab.com/max-centre/components/devicexlib/-/archive/master/devicexlib-master.tar.gz"; -o devxlib.tar.gz ;  
\

tar xzf devxlib.tar.gz --strip-components=1 -C . ; \
rm devxlib.tar.gz ; \
fi; \
touch make.inc; \
make clean; \
export F90FLAGS=""; \
./configure FC=gfortran CC=cc \
--with-cuda=no \
--with-cuda-cc= \
--with-cuda-runtime= \
--disable-parallel \
--enable-cuda-env-check=no; \
make all
--2021-10-14 16:46:49--   
https://gitlab.com/max-centre/components/devicexlib/-/archive/master/devicexlib-master.tar.gz
Risoluzione di gitlab.com (gitlab.com)... fallito: Nome o servizio  
sconosciuto.

wget: impossibile risolvere l'indirizzo dell'host "gitlab.com"
  % Total% Received % Xferd  Average Speed   TimeTime  
Time  Current

 Dload  Upload   Total   SpentLeft  Speed
  0 00 00 0  0  0 --:--:--  0:00:19  
--:--:-- 0curl: (6) Could not resolve host: gitlab.com; Errore  
sconosciuto


gzip: stdin: unexpected end of file
tar: Child returned status 1
tar: Error is not recoverable: exiting now
make[2]: Entering directory `/opt/local/QE/6.8/external/devxlib'
make[2]: *** Nessuna regola per generare l'obiettivo «clean».  Stop.
make[2]: Leaving directory `/opt/local/QE/6.8/external/devxlib'
/bin/sh: line 9: ./configure: File o directory non esistente
make[2]: Entering directory `/opt/local/QE/6.8/external/devxlib'
make[2]: *** Nessuna regola per generare l'obiettivo «all».  Stop.
make[2]: Leaving directory `/opt/local/QE/6.8/external/devxlib'
make[1]: *** [libcuda_devxlib] Errore 2
make[1]: Leaving directory `/opt/local/QE/6.8/install'
make: *** [libcuda] Errore 2

Any suggestion?
Thank you in advance
Giuseppe


GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: 

___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Stress in hybrid functional calculations

2021-10-14 Thread Bidault, Xavier 
I've had the same issue a few months ago with QE6.7. I've had to switch to CP2K 
for this purpose, which is also open source. Note that it's build on a hybrid 
approach of Gaussian and plane waves basis sets. For the organic systems I 
simulated, 800+ Ry were required with PBE0, Coulomb truncation and long range 
correction, for an excellent volume and energy convergence.

Xavier

From: users  on behalf of Paolo 
Giannozzi 
Sent: Thursday, October 14, 2021 6:35 AM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Stress in hybrid functional calculations

The stress converges _very_ slowly with cutoff. The ultimate test for stress is 
to compare it with the numerical derivatives of the energy, computed at a 
_fixed_ number of plane waves. This has been done more than once and I am quite 
sure that the stress is correctly computed.  There are still some problems in 
variable-cell calculations, though, of unclear origin: 
https://gitlab.com/QEF/q-e/-/issues/204.

Paolo

On Thu, Oct 14, 2021 at 1:17 PM Audrius Alkauskas 
mailto:audrius.alkaus...@ftmc.lt>> wrote:
Dear all,

We have started testing the Quantum Espresso implementation of screened
Fock exchange (HSE functional), benchmarking against VASP results (the
input file below).

As a test case, we took simple bulk diamond. If we calculate the energy
as a function of the lattice constant, the resulting equilibrium lattice
parameter (3.555 A) and bulk modulus are very similar to the results
from VASP, which is nice. However, the calculated stress for the
equilibrium lattice parameter is still large (~30 kBar).  The stress is
linear as a function of the lattice constant and is ~0 for the lattice
constant 3.585 A, yielding an offset of about 0.03 A with respect to
what I assume is the "correct" HSE value. The value of 3.585 A is much
closer to the PBE result.  Are there still some issues when calculating
stresses with hybrids or we do something wrong? Energies seem OK,
stresses not (the error is not huge, but still...)

If anybody has any insights, I would be happy to get receive them.

Best,
Audrius

***
Input
***

&CONTROL
calculation  = 'scf'
title= 'carbon-cubic-hse-3.556'
verbosity= 'high'
nstep= 100
tstress  = .true.
tprnfor  = .true.
outdir = '/home/vytautas/HSE/C/relax/3.556'
etot_conv_thr= 1e-06
forc_conv_thr= 1e-05
pseudo_dir   = '.'
/
&SYSTEM
ibrav= 1
celldm   = 6.719866103476117
nat  = 8
ntyp = 1
nbnd = 24
ecutwfc  = 100
ecutrho  = 400
ecutfock = 400
input_dft= 'hse'
exxdiv_treatment = 'gygi-baldereschi'
x_gamma_extrapolation = .true.
nqx1 = 4
nqx2 = 4
nqx3 = 4
celldm(1)= 6.719866131544066
/
&ELECTRONS
electron_maxstep = 300
conv_thr = 1e-08
/
&IONS
/
&CELL
/

ATOMIC_SPECIES
C 12.011 C.upf

K_POINTS automatic
4 4 4  0 0 0

ATOMIC_POSITIONS angstrom
C 0.00 0.00 0.00
C 1.778000 1.778000 0.00
C 0.889000 0.889000 0.889000
C 2.667000 2.667000 0.889000
C 0.00 1.778000 1.778000
C 1.778000 0.00 1.778000
C 0.889000 2.667000 2.667000
C 2.667000 0.889000 2.667000



--
Audrius Alkauskas
Center for Physical Sciences and Technology (FTMC)
Vilnius, Lithuania

email: audrius.alkaus...@ftmc.lt
phone: +370 612 22281
www.puntukas.com
 / 
www.ftmc.lt

___
Quantum ESPRESSO is supported by MaX 
(www.max-centre.eu

Re: [QE-users] Stress in hybrid functional calculations

2021-10-14 Thread Paolo Giannozzi 
The stress converges _very_ slowly with cutoff. The ultimate test for
stress is to compare it with the numerical derivatives of the energy,
computed at a _fixed_ number of plane waves. This has been done more than
once and I am quite sure that the stress is correctly computed.  There are
still some problems in variable-cell calculations, though, of unclear
origin: https://gitlab.com/QEF/q-e/-/issues/204.

Paolo

On Thu, Oct 14, 2021 at 1:17 PM Audrius Alkauskas 
wrote:

> Dear all,
>
> We have started testing the Quantum Espresso implementation of screened
> Fock exchange (HSE functional), benchmarking against VASP results (the
> input file below).
>
> As a test case, we took simple bulk diamond. If we calculate the energy
> as a function of the lattice constant, the resulting equilibrium lattice
> parameter (3.555 A) and bulk modulus are very similar to the results
> from VASP, which is nice. However, the calculated stress for the
> equilibrium lattice parameter is still large (~30 kBar).  The stress is
> linear as a function of the lattice constant and is ~0 for the lattice
> constant 3.585 A, yielding an offset of about 0.03 A with respect to
> what I assume is the "correct" HSE value. The value of 3.585 A is much
> closer to the PBE result.  Are there still some issues when calculating
> stresses with hybrids or we do something wrong? Energies seem OK,
> stresses not (the error is not huge, but still...)
>
> If anybody has any insights, I would be happy to get receive them.
>
> Best,
> Audrius
>
> ***
> Input
> ***
>
> &CONTROL
> calculation  = 'scf'
> title= 'carbon-cubic-hse-3.556'
> verbosity= 'high'
> nstep= 100
> tstress  = .true.
> tprnfor  = .true.
> outdir = '/home/vytautas/HSE/C/relax/3.556'
> etot_conv_thr= 1e-06
> forc_conv_thr= 1e-05
> pseudo_dir   = '.'
> /
> &SYSTEM
> ibrav= 1
> celldm   = 6.719866103476117
> nat  = 8
> ntyp = 1
> nbnd = 24
> ecutwfc  = 100
> ecutrho  = 400
> ecutfock = 400
> input_dft= 'hse'
> exxdiv_treatment = 'gygi-baldereschi'
> x_gamma_extrapolation = .true.
> nqx1 = 4
> nqx2 = 4
> nqx3 = 4
> celldm(1)= 6.719866131544066
> /
> &ELECTRONS
> electron_maxstep = 300
> conv_thr = 1e-08
> /
> &IONS
> /
> &CELL
> /
>
> ATOMIC_SPECIES
> C 12.011 C.upf
>
> K_POINTS automatic
> 4 4 4  0 0 0
>
> ATOMIC_POSITIONS angstrom
> C 0.00 0.00 0.00
> C 1.778000 1.778000 0.00
> C 0.889000 0.889000 0.889000
> C 2.667000 2.667000 0.889000
> C 0.00 1.778000 1.778000
> C 1.778000 0.00 1.778000
> C 0.889000 2.667000 2.667000
> C 2.667000 0.889000 2.667000
>
>
>
> --
> Audrius Alkauskas
> Center for Physical Sciences and Technology (FTMC)
> Vilnius, Lithuania
>
> email: audrius.alkaus...@ftmc.lt
> phone: +370 612 22281
> www.puntukas.com / www.ftmc.lt
>
> ___
> 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



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
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users mailing list users@lists.quantum-espresso.org
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[QE-users] Stress in hybrid functional calculations

2021-10-14 Thread Audrius Alkauskas 

Dear all,

We have started testing the Quantum Espresso implementation of screened 
Fock exchange (HSE functional), benchmarking against VASP results (the 
input file below).


As a test case, we took simple bulk diamond. If we calculate the energy 
as a function of the lattice constant, the resulting equilibrium lattice 
parameter (3.555 A) and bulk modulus are very similar to the results 
from VASP, which is nice. However, the calculated stress for the 
equilibrium lattice parameter is still large (~30 kBar).  The stress is 
linear as a function of the lattice constant and is ~0 for the lattice 
constant 3.585 A, yielding an offset of about 0.03 A with respect to 
what I assume is the "correct" HSE value. The value of 3.585 A is much 
closer to the PBE result.  Are there still some issues when calculating 
stresses with hybrids or we do something wrong? Energies seem OK, 
stresses not (the error is not huge, but still...)


If anybody has any insights, I would be happy to get receive them.

Best,
Audrius

***
Input
***

&CONTROL
   calculation  = 'scf'
   title    = 'carbon-cubic-hse-3.556'
   verbosity    = 'high'
   nstep    = 100
   tstress  = .true.
   tprnfor  = .true.
   outdir = '/home/vytautas/HSE/C/relax/3.556'
   etot_conv_thr    = 1e-06
   forc_conv_thr    = 1e-05
   pseudo_dir   = '.'
/
&SYSTEM
   ibrav    = 1
   celldm   = 6.719866103476117
   nat  = 8
   ntyp = 1
   nbnd = 24
   ecutwfc  = 100
   ecutrho  = 400
   ecutfock = 400
   input_dft    = 'hse'
   exxdiv_treatment = 'gygi-baldereschi'
   x_gamma_extrapolation = .true.
   nqx1 = 4
   nqx2 = 4
   nqx3 = 4
   celldm(1)    = 6.719866131544066
/
&ELECTRONS
   electron_maxstep = 300
   conv_thr = 1e-08
/
&IONS
/
&CELL
/

ATOMIC_SPECIES
C 12.011 C.upf

K_POINTS automatic
4 4 4  0 0 0

ATOMIC_POSITIONS angstrom
C 0.00 0.00 0.00
C 1.778000 1.778000 0.00
C 0.889000 0.889000 0.889000
C 2.667000 2.667000 0.889000
C 0.00 1.778000 1.778000
C 1.778000 0.00 1.778000
C 0.889000 2.667000 2.667000
C 2.667000 0.889000 2.667000



--
Audrius Alkauskas
Center for Physical Sciences and Technology (FTMC)
Vilnius, Lithuania

email: audrius.alkaus...@ftmc.lt
phone: +370 612 22281
www.puntukas.com / www.ftmc.lt

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Re: [QE-users] Hubbard U+V for a large system

2021-10-14 Thread Iurii TIMROV via users 
Dear Andrii,


> SCF run is fine, file hp.x run gives:
> Index of the second rotated atom=   0
>   Error in routine symonpair (1):
>   Out of bounds


It is strange that the pw.x codes works fine while you have some issues with 
hp.x. These two codes use the same routine symonpair.


Which version of QE do you use? Can you share please your input and output 
files (via Google Drive) so that we can investigate your problem in more detail?


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 Johannes 
Meusburger - STFC UKRI 
Sent: Wednesday, October 13, 2021 10:25:41 PM
To: Andrii Shyichuk; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Hubbard U+V for a large system

Dear Andriii,

As far as I know, the default settings limit DFT + U + V to 50 atoms. However, 
this should be readily adjusted by changing the natx parameter in the 
Modules/parameters.f90 (Modules/parameters.f90 · develop · QEF - Quantum 
Espresso Foundation / q-e · 
GitLab) to 
your system size.

Also, having a look at your input file I do not think that you should 
Hubbard_U(3) = 1d-10  AND Hubbard_V(3,3,1), since Hubbard_V(3,3,1) already 
refers to the on-site Hubbard U for atom 3.  To sum up, if you are using DFT + 
U use Hubbard_U, if you are using DFT + U + V just use the Hubbard_V keyword.

The solutions to both of these problems are well described in the pw.x  input 
description (pw.x: input description 
(quantum-espresso.org),
 hence I thought you might find it helpful to give it a read. Also, I highly 
recommend working your way through the examples on the QE github page 
(q-e/LiCoO2.scf.in at master · QEF/q-e · 
GitHub).

HTH,

Johannes Meusburger
ISIS Neutron and Muon Source & Diamond Light Source & University of Exeter, UK

From: users  on behalf of Andrii 
Shyichuk via users 
Sent: Wednesday, October 13, 2021 8:52 PM
To: users@lists.quantum-espresso.org 
Subject: [QE-users] Hubbard U+V for a large system

Dear Users,

I'm trying to run a DFT+U+V Hubbard parameters calculation (hp.x) on a
system with 80 atoms.

SCF run is fine, file hp.x run gives:

Index of the second rotated atom=   0
  Error in routine symonpair (1):
  Out of bounds

How can the second rotated atom be zero?

My input is based on the YouTube "Tutorial on DFT+U+V using Quantum
ESPRESSO (v6.7)".
The +U+V settings are:
lda_plus_u = .true.
   lda_plus_u_kind = 2
  Hubbard_U(3) = 1d-10
  Hubbard_V(1,1,1) = 1d-10
  Hubbard_V(2,2,1) = 1d-10
  Hubbard_V(3,3,1) = 1d-10
  Hubbard_V(4,4,1) = 1d-10
  ...
  Hubbard_V(80,80,1) = 1d-10

Is it a bug, or is it just the question of some parameter tweaking?
I've already increased natx to 150.

Thank you.
Andrii Shyichuk, University of Wrocław.
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