Good morning to everyone.
I have some problem with Wyckoff Positions…..
this is my input but in the output i found only 2 atoms and not 8…..
Someone can tell me where i make a mistake??
&control
pseudo_dir='/Users/lorenzodona/Downloads/espresso-5.4.0/pseudo'
verbosity= high,
/
&system
Thanks a lot again and sorry if i bother you
dearly
lorenzo
> Il giorno 30 giu 2016, alle ore 18:05, Lorenzo Donà
> ha scritto:
>
> 115.39358
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Dear all I really hate no idea how to define cilldm(4) or cosab I have searched
in pw.x mail archive and red the pw.x input documentations but really i don’t
understand how to define it.
I have a system with this lattice parameters:
A B CALPHABETA G
http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list
>
> Paolo
>
> On Wed, Jun 8, 2016 at 11:17 AM, Lorenzo Donà
> wrote:
>> Good morning to everyone
>> I am performing this calculation on a monoclinic system: Symmetry
>> information:
>> Monoclinic
Good morning to everyone
I am performing this calculation on a monoclinic system: Symmetry information:
Monoclinic crystal system.
Space group number : 15
Hall symbol: -I 2ya
Hermann-Mauguin symbol : I12/a1
Symmetry equivalent sites:
1 x,y,z
2-
Thanks Paolo……..
> Il giorno 06 giu 2016, alle ore 13:21, Paolo Giannozzi
> ha scritto:
>
> Before claiming that you "solved", you should at least verify atomic
> distances, for instance with code "dist.x". They don't look very nice,
> do they?
>
> Distances between atoms, up to dmax= 3.00 A
/www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list>
> use "rhombohedral=.false."
> This is all I know about the specific case of rhombohedral groups
>
> Paolo
>
> On Sat, Jun 4, 2016 at 8:01 PM, Lorenzo Donà <mailto:lorechimic...@hotmail.it>> wrote
l axis, as
> they are here:
> http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list
> use "rhombohedral=.false."
> This is all I know about the specific case of rhombohedral groups
>
> Paolo
>
> On Sat, Jun 4, 2016 at 8:01 PM, Lorenzo Donà wrote:
>>
given in hexagonal axis, as
> they are here:
> http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list
> use "rhombohedral=.false."
> This is all I know about the specific case of rhombohedral groups
>
> Paolo
>
> On Sat, Jun 4, 2016 at 8:01 PM, Lorenzo Donà
Dear Paolo I have tried a lot of inputs with space_group=148 keyword but the
structure found is incorrect…
Or better is correct the number of atom 54 in the cell but the position is
incorrect.
Please can you help me to understand the correct input for my system, can you
tell me how to create the
s
>>>> to
>>>> me that there is something strange in the structure. I suggest that you
>>>>
>>>> "fill the unit cell" with all the equivalent atoms (Avogadro or Vesta can
>>>> do
>>>> it for you)
Dear all can you help me or give me some tips to make scf convergence on this
calculation:
&control
pseudo_dir='/home/utente/Scaricati/espresso-5.4.0/pseudo/'
outdir = './',
wf_collect = .true.,
verbosity= high,
/
&system
ibrav= 5,
a= 25.226, cosab= 0.5, space_group = 1
Dear all I have configured QE 5.4 on ubuntu 12.04 in this way :
./configure MPIF90=mpiifort FC=ifort F77=ifort CC=icc CXX=icpc
-with-internal-blas -with-intenal-lapack
and I have run PW and Phonon examples without problem but when I run XSpectra
examples i found 3 segmentation fault of this type
."
>
> any help would be greatly appreciated!
> Bests.
>
> Maou Tsun
>
>
>
> On Sat, Feb 7, 2015 at 12:39 PM, Lorenzo Donà
> wrote:
> and for example when the machine was built…and so one…
> how many years can I use it again.
> Il giorno 07/feb
and for example when the machine was built…and so one…
how many years can I use it again.
Il giorno 07/feb/2015, alle ore 12:06, Maou Tsun ha
scritto:
> Dear QE users
>
> Is there any method to get the band structure when using Hybrid functionals
> in the last version of QE-5.1.
> If not, is
Thanks Professor :)
Il giorno 05/mag/2014, alle ore 13:09, Paolo Giannozzi ha scritto:
> On Mon, 2014-05-05 at 11:19 +0200, Lorenzo Don? wrote:
>
>> ALLOCATE( upf%nn(upf%nwfc), upf%nn(upf%nwfc), &
>>1 2
>> Error: Allocate-object at (1) also appears at (2)
>
Dear Professor really thank to help me but I am not able to compile Q.E 4.0.3
I compiled it like the other versions but I foud this error:
mpif90 -O3 -x f95-cpp-input -D__GFORTRAN -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI
-D__PARA -I../include -I./ -I../Modules -I../iotk/src -I../PW -I../PH -c
r
Dear Professor thank to help me I compiled QE 4.3.1 and w90 and when I try to
compile EPW I found this error:
ALLOCATE ( becp1 (nkb, nbnd, nks), becp(nkb, nbnd) )
1
Error: Allocate-object at (1) is neither a data pointer nor an allocatable
variable
allocate_e
Thanks Professor don?t worry it is working i have only a problem to compile epw
the error is:
touch make-w90
mpif90 -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW3 -D__MPI
-D__PARA -I../../include -I./ -I../../Modules -I../../iotk/src
-I../../PW/src -I../../PHonon/PH -I../../PP -c
Dear Axel thanks to gel me i did like you told me but now i found this error:
cd install ; /Applications/Xcode.app/Contents/Developer/usr/bin/make -f
extlibs_makefile libelpa
touch fake_libelpa.a
rm fake_libelpa.a
( cd Modules ; /Applications/Xcode.app/Contents/Developer/usr/bin/make TLDEPS=
all
Dear users and developers I am not able to compile the svn version of QE.
this is the error:
if test -d PW ; then \
( cd PW ; /Applications/Xcode.app/Contents/Developer/usr/bin/make
TLDEPS= all || exit 1) ; fi
( cd src ; /Applications/Xcode.app/Contents/Developer/usr/bin/make all || exit
Thanks Professor I post the answer for QHA on pw forum.
Thanks again for your patience with me
Dearly lorenzo
Il giorno 09/apr/2014, alle ore 13:13, Paolo Giannozzi ha scritto:
> On Wed, 2014-04-09 at 11:56 +0200, Lorenzo Don? wrote:
>
>> Dear Professor GWW in the svn version of QE is working wi
Dear Professor GWW in the svn version of QE is working without problems.
But i have the same problem in QHA that in espresso 5.0.2 I didn?t found.
how can i solve it??
dearly lorenzo thanks for your patience
Il giorno 09/apr/2014, alle ore 08:05, Paolo Giannozzi ha scritto:
> On Tue, 2014-04-08 a
Dear Professor excuse me for the answer but what is the svn version??
I have also an other problem I am not able to compile QHA with gfortran.
I found this error:
MacBook-Pro-di-Lorenzo-Dona:Al lorenzodona$ cd
/Users/lorenzodona/Documents/espresso-5.0.99/QHA/Examples/Al/
MacBook-Pro-di-Lorenzo-Don
Dear QE users i installed QE 5.1 on mac 10.9.2
I run the tests and found no problem but i tried to run the example in GWW and
found an error in every examples:
MacBook-Pro-di-Lorenzo-Dona:example02 lorenzodona$ run_example
/Users/lorenzodona/Documents/espresso-5.0.99/GWW/examples/example02 : st
> Da: Lorenzo Don?
> Data: 11 maggio 2013 17.22.35 GMT+02.00
> A: pw_forum at pwscf.org
> Oggetto: qustion
>
> Good morning I am a youg student in chemistry and I really like quantum
> chemistry but I'am also not so able to use a Mac terminal I tryed to install
> espresso-5.0-GPU i opened m
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