[Pw_forum] error in gipaw calculation_non-collinear not supported yet
Dear users, I am trying to perform a gipaw calculation but it finishes with the error: "Error in routine gipaw_main (1): non-collinear not supported yet" The input is: &inputgipaw job = 'g_tensor' , prefix = 'scf-GIPAW' tmp_dir = '' diagonalization = 'cg' verbosity = 'high' q_gipaw = 0.01 spline_ps = .true. / Is that error means that non-collinear magnetization is not yet implemented for gipaw calculation? If yes, how can I perform such a calculation, taking into account the spin-orbit coupling? Thank you in advance Maria Tassi -- Dr. Maria Tassi Post-Doctoral Researcher National and Kapodistrian University of Athens, Faculty of Physics, Department of Solid State Physics, Panepistimiopolis, Zografos, GR-15784 Athens, Greece E-mail: mta...@phys.uoa.gr Tel.: +30 210 7276758 Mobile: +30 6932131934 Fax : +30 210 7276711 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] running and installing version 6
Dear All, I am trying to install and run version 6 on a unix cluster. I configure using: ./configure --enable-parallel MPIF90=mpiifort --with-scalapack=intel LIBDIRS='-L/mnt/opt-linux/intel/Compiler/2016/compilers_and_libraries_2016.1.150/linux/mkl/lib/intel64' This is successful. The make all stage is also successful. However when I try to run example01, I get an error message running the scf calculation for Si.../opt/quantum_espresso_6/qe-6.0/bin/pw.x: error while loading shared libraries: libmkl_scalapack_lp64.so: cannot open shared object file: No such file or directory Error condition encountered during test: exit status = 127 I have checked this file is present and even directly linked the appropriate library (see above) We have unix machines [Linux einsteinium80 4.4.0-22-generic #39-Ubuntu SMP Thu May 5 16:53:32 UTC 2016 x86_64 x86_64 x86_64 GNU/Linux] Does anyone have any advice to overcome this problem? Thank you very much, Dr. Helen Eisenberg, Fritz Haber Center for Molecular Dynamics Hebrew University of Jerusalem ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] About output of PDOS calculations of CeO2
Dear QE users/developers I am trying to find out projected density of states for *ceria* (ceo2) crystal structure. In the output file of one of *Cerium atom* I got total 7 lines of data, among that which line I have to consider for drawing graph (DOS states Vs Energy) ? I read the description of OUTPUT FILE format here in link: http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html My doubt was, cerium electronic structure have only single or double electron in *f* shell, so can I choose third or fourth line of PDOS output file or last line (first line belongs to LDOS)? Thanks in advance Regards Phanikumar Research scholar, IIT kharagpur India ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Electron - phonon matrix element
Dear QE users, How to extract the values of the two terms and of McMillan - Hopfield expression from an electron - phonon coupling calculation? I'm using QE-5.4.0. I have seen related posts in the forum, but unable to figure out how to proceed. I believe these are not printed in output files. So it would be a great help if someone can guide me to obtain these two. Best regards, Subhodip -- *Subhodip Chatterjee* *Senior Research Fellow* *Department of Chemistry* *University of Calcutta* *Kolkata, India* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] About output of PDOS calculations of CeO2
On Wednesday, February 22, 2017 12:18:31 PM CET Phanikumar Pentyala wrote: > My doubt was, cerium electronic structure have only single or double > electron in *f* shell, so can I choose third or fourth line of PDOS output > file or last line (first line belongs to LDOS)? Dear Phanikumar, the pseudopotential you are using for Cerium may or may not have the f electron in valence. If the electron is in valence you will have a corresponding file after the projwfc calculation. But your system will probably be metallica and have all sort of problems, unless you use DFT+U and know what you are doing. If it is in the core, you won't be able to compute its pdos (which anyway, is a delta function at the atomic state energy). Also your valence bands will miss some feature and probably be not completely correct. On the other hand, you will be able to get the calculation working without too much fiddling. hth -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 442 79822 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] About output of PDOS calculations of CeO2
Thnk you Lorenzo Paulatto for quick reply Yes I am doing DFT+U calculations. 4f will be in the valance bands of Ce atom. Because of redox property of *Ce*, electron localization take place. Here I am attaching my out put file of PDOS. Also I am using GGA (PBE) functional, NORM-CONSERVING potentials for my calculation. On Wed, Feb 22, 2017 at 5:02 PM, Lorenzo Paulatto < lorenzo.paula...@impmc.upmc.fr> wrote: > On Wednesday, February 22, 2017 12:18:31 PM CET Phanikumar Pentyala wrote: > > My doubt was, cerium electronic structure have only single or double > > electron in *f* shell, so can I choose third or fourth line of PDOS > output > > file or last line (first line belongs to LDOS)? > > Dear Phanikumar, > the pseudopotential you are using for Cerium may or may not have the f > electron in valence. > > If the electron is in valence you will have a corresponding file after the > projwfc calculation. But your system will probably be metallica and have > all > sort of problems, unless you use DFT+U and know what you are doing. > > If it is in the core, you won't be able to compute its pdos (which anyway, > is > a delta function at the atomic state energy). Also your valence bands will > miss some feature and probably be not completely correct. > On the other hand, you will be able to get the calculation working without > too > much fiddling. > > > hth > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Université Paris 6 > phone: +33 (0)1 442 79822 / skype: paulatz > www: http://www-int.impmc.upmc.fr/~paulatto/ > mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > CeO2.pdos.pdos_atm#70(Ce)_wfc#4(f) Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Pw_forum Digest, Vol 115, Issue 22
On Wed, Feb 22, 2017 at 12:00 PM, wrote: > Subject: Re: [Pw_forum] Understanding the calculation Hi Yes you have update the optimized atomic coordinates and cell parameters in scf.in. here you can do it as follows open output file of relaxation process in any text editor then go to the line Final Coordinates Begins: under this heading you can see the optimized atomic coordinates. then look for celldim() at last scf calculation which will be printed after above line. this will give you optimized cell parameters. or just open output file of relaxation process in xcrysden and save final coordinate in xsf format. open this xsf file in text editor then you can see all optimized data one by one. still if you sense difficulties then open above xsf file in vesta software. then use file->export data option. in popup window you can different format in plenty of options. in this select vasp format then save it. you can get all details in file too. regards, *Muthu Vallinayagam* *JRF,* *IGCAR, Tamil nadu* *India* ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] running and installing version 6
I think you need to properly set LIBRARY_PATH, or maybe LD_LIBRARY_PATH, or maybe both, to the path where shared libraries can be found. The Intel compiler comes with scripts that set all needed variables. Paolo On Wed, Feb 22, 2017 at 11:54 AM, Helen Eisenberg wrote: > Dear All, > I am trying to install and run version 6 on a unix cluster. > I configure using: > ./configure --enable-parallel MPIF90=mpiifort --with-scalapack=intel > LIBDIRS='-L/mnt/opt-linux/intel/Compiler/2016/compilers_and_libraries_2016.1.150/linux/mkl/lib/intel64' > This is successful. The make all stage is also successful. > However when I try to run example01, I get an error message > running the scf calculation for > Si.../opt/quantum_espresso_6/qe-6.0/bin/pw.x: error while loading shared > libraries: libmkl_scalapack_lp64.so: cannot open shared object file: No > such file or directory > Error condition encountered during test: exit status = 127 > > I have checked this file is present and even directly linked the > appropriate library (see above) > > We have unix machines [Linux einsteinium80 4.4.0-22-generic #39-Ubuntu > SMP Thu May 5 16:53:32 UTC 2016 x86_64 x86_64 x86_64 GNU/Linux] > Does anyone have any advice to overcome this problem? > > Thank you very much, > Dr. Helen Eisenberg, > Fritz Haber Center for Molecular Dynamics > Hebrew University of Jerusalem > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- 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 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] running and installing version 6
Thank you, I got it working, it was a problem of resourcing the intel compilers on the individual nodes Helen On 2/22/2017 1:54 PM, Paolo Giannozzi wrote: > I think you need to properly set LIBRARY_PATH, or maybe > LD_LIBRARY_PATH, or maybe both, to the path where shared libraries can > be found. The Intel compiler comes with scripts that set all needed > variables. > > Paolo > > On Wed, Feb 22, 2017 at 11:54 AM, Helen Eisenberg wrote: >> Dear All, >> I am trying to install and run version 6 on a unix cluster. >> I configure using: >> ./configure --enable-parallel MPIF90=mpiifort --with-scalapack=intel >> LIBDIRS='-L/mnt/opt-linux/intel/Compiler/2016/compilers_and_libraries_2016.1.150/linux/mkl/lib/intel64' >> This is successful. The make all stage is also successful. >> However when I try to run example01, I get an error message >> running the scf calculation for >> Si.../opt/quantum_espresso_6/qe-6.0/bin/pw.x: error while loading shared >> libraries: libmkl_scalapack_lp64.so: cannot open shared object file: No >> such file or directory >> Error condition encountered during test: exit status = 127 >> >> I have checked this file is present and even directly linked the >> appropriate library (see above) >> >> We have unix machines [Linux einsteinium80 4.4.0-22-generic #39-Ubuntu >> SMP Thu May 5 16:53:32 UTC 2016 x86_64 x86_64 x86_64 GNU/Linux] >> Does anyone have any advice to overcome this problem? >> >> Thank you very much, >> Dr. Helen Eisenberg, >> Fritz Haber Center for Molecular Dynamics >> Hebrew University of Jerusalem >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] About output of PDOS calculations of CeO2
Dear Phanikumar If I understand well your question, the pdos file attached to your previous message should contain 9 columns: the energy scale of PDOS, the total 4f PDOS and the PDOS of the seven 4f orbitals (if you sum column 3-9 you obtain column 2). As opposed to the l=1 and l=2 cases, the symmetry order of orbitals in the l=3 case is not reported in the projwfc manual, but maybe there is someone more skilled than me that know the right order... HTH Giuseppe On Wednesday, February 22, 2017 05:18:40 PM Phanikumar Pentyala wrote: > Thnk you Lorenzo Paulatto for quick reply > > Yes I am doing DFT+U calculations. 4f will be in the valance bands of Ce > atom. Because of redox property of *Ce*, electron localization take place. > Here I am attaching my out put file of PDOS. Also I am using GGA (PBE) > functional, NORM-CONSERVING potentials for my calculation. > > > On Wed, Feb 22, 2017 at 5:02 PM, Lorenzo Paulatto < > > lorenzo.paula...@impmc.upmc.fr> wrote: > > On Wednesday, February 22, 2017 12:18:31 PM CET Phanikumar Pentyala wrote: > > > My doubt was, cerium electronic structure have only single or double > > > electron in *f* shell, so can I choose third or fourth line of PDOS > > > > output > > > > > file or last line (first line belongs to LDOS)? > > > > Dear Phanikumar, > > the pseudopotential you are using for Cerium may or may not have the f > > electron in valence. > > > > If the electron is in valence you will have a corresponding file after the > > projwfc calculation. But your system will probably be metallica and have > > all > > sort of problems, unless you use DFT+U and know what you are doing. > > > > If it is in the core, you won't be able to compute its pdos (which anyway, > > is > > a delta function at the atomic state energy). Also your valence bands will > > miss some feature and probably be not completely correct. > > On the other hand, you will be able to get the calculation working without > > too > > much fiddling. > > > > > > hth > > > > -- > > Dr. Lorenzo Paulatto > > IdR @ IMPMC -- CNRS & Université Paris 6 > > phone: +33 (0)1 442 79822 / skype: paulatz > > www: http://www-int.impmc.upmc.fr/~paulatto/ > > mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 > > > > ___ > > Pw_forum mailing list > > Pw_forum@pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] About output of PDOS calculations of CeO2
The order of Y_{lm}(\theta,\phi) is described here:
http://www.quantum-espresso.org/wp-content/uploads/Doc/pp_user_guide/node8.html
For l=3 the sequence continues with: P_{3,0}, P_{3,1}cos(\phi),
P_{3,1}sin(\phi), P_{3,2}cos(2\phi), P_{3,2}sin(2\phi),
P_{3,3}cos(3\phi), P_{3,3}sin(3\phi)
Paolo
On Wed, Feb 22, 2017 at 2:16 PM, Giuseppe Mattioli
wrote:
>
> Dear Phanikumar
> If I understand well your question, the pdos file attached to your previous
> message should contain 9 columns: the energy scale of PDOS, the total 4f
> PDOS and the PDOS of the seven 4f orbitals (if you sum column 3-9 you obtain
> column 2). As opposed to the l=1 and l=2 cases, the symmetry order of
> orbitals in the l=3 case is not reported in the projwfc manual, but maybe
> there is someone more skilled than me that know the right order...
> HTH
> Giuseppe
>
> On Wednesday, February 22, 2017 05:18:40 PM Phanikumar Pentyala wrote:
>> Thnk you Lorenzo Paulatto for quick reply
>>
>> Yes I am doing DFT+U calculations. 4f will be in the valance bands of Ce
>> atom. Because of redox property of *Ce*, electron localization take place.
>> Here I am attaching my out put file of PDOS. Also I am using GGA (PBE)
>> functional, NORM-CONSERVING potentials for my calculation.
>>
>>
>> On Wed, Feb 22, 2017 at 5:02 PM, Lorenzo Paulatto <
>>
>> lorenzo.paula...@impmc.upmc.fr> wrote:
>> > On Wednesday, February 22, 2017 12:18:31 PM CET Phanikumar Pentyala wrote:
>> > > My doubt was, cerium electronic structure have only single or double
>> > > electron in *f* shell, so can I choose third or fourth line of PDOS
>> >
>> > output
>> >
>> > > file or last line (first line belongs to LDOS)?
>> >
>> > Dear Phanikumar,
>> > the pseudopotential you are using for Cerium may or may not have the f
>> > electron in valence.
>> >
>> > If the electron is in valence you will have a corresponding file after the
>> > projwfc calculation. But your system will probably be metallica and have
>> > all
>> > sort of problems, unless you use DFT+U and know what you are doing.
>> >
>> > If it is in the core, you won't be able to compute its pdos (which anyway,
>> > is
>> > a delta function at the atomic state energy). Also your valence bands will
>> > miss some feature and probably be not completely correct.
>> > On the other hand, you will be able to get the calculation working without
>> > too
>> > much fiddling.
>> >
>> >
>> > hth
>> >
>> > --
>> > Dr. Lorenzo Paulatto
>> > IdR @ IMPMC -- CNRS & Université Paris 6
>> > phone: +33 (0)1 442 79822 / skype: paulatz
>> > www: http://www-int.impmc.upmc.fr/~paulatto/
>> > mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>> >
>> > ___
>> > Pw_forum mailing list
>> > Pw_forum@pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
> - Article premier - Les hommes naissent et demeurent
> libres et égaux en droits. Les distinctions sociales
> ne peuvent être fondées que sur l'utilité commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la liberté,
> la propriété, la sûreté et la résistance à l'oppression.
>
>
>Giuseppe Mattioli
>CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>v. Salaria Km 29,300 - C.P. 10
>I 00015 - Monterotondo Stazione (RM), Italy
>Tel + 39 06 90672342 - Fax +39 06 90672316
>E-mail:
>http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
>ResearcherID: F-6308-2012
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
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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[Pw_forum] Silicon 111 surface
Hi,
I am trying to scf calculation of silicon(111)_Indium and the total force
on the atom is not converging. Initially, the scf cycle itself was not
converging.
What is wron with my input file.
Thanx,
Ubaid
Input File
&CONTROL
calculation='scf',
outdir='Pwscf',
prefix='Si_In',
pseudo_dir='.',
verbosity='low',
/
&SYSTEM
ibrav=0,
celldm(1)=7.2565749368d0,
nat=7,
ntyp=2,
ecutwfc=90,
input_dft='PBE',
occupations='smearing',
smearing='mv',
degauss=0.005d0,
/
&ELECTRONS
conv_thr=1d-06,
mixing_beta=0.7d0,
/
ATOMIC_SPECIES
In 114.818000d0 In.pbe-d-rrkjus.UPF
Si 28.085500d0 Si.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {crystal}
Si 0.1708493746d0 0.3787081237d0 0.2302895286d0
Si 0.8375160412d0 0.7120414570d0 0.3136228619d0
Si 0.8375160412d0 0.7120414570d0 0.5636228619d0
Si 0.5041827079d0 1.0453747903d0 0.6469561953d0
Si 0.5041827079d0 1.0453747903d0 0.8969561953d0
Si 0.1708493746d0 0.3787081237d0 0.9802895286d0
In 0.2708493746d0 0.4787081237d0 0.3397104714d0
K_POINTS {automatic}
5 5 5 0 0 0
CELL_PARAMETERS {alat}
1.d0 0.d0 0.d0
-0.5000d0 0.866025403784d0 0.d0
0.d0 0.d0 2.449489742783d0
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Re: [Pw_forum] Silicon 111 surface
Hi,
Have you relaxed/VC-relaxed the structure earlier doing scf? Also, you
can try with reduced conv_thr.
Best,
On Thu, Feb 23, 2017 at 11:29 AM, Ubaid Mohd wrote:
> Hi,
>
> I am trying to scf calculation of silicon(111)_Indium and the total force
> on the atom is not converging. Initially, the scf cycle itself was not
> converging.
> What is wron with my input file.
> Thanx,
> Ubaid
>
>
>
>
> Input File
>
>
> &CONTROL
> calculation='scf',
> outdir='Pwscf',
> prefix='Si_In',
> pseudo_dir='.',
> verbosity='low',
> /
>
> &SYSTEM
> ibrav=0,
> celldm(1)=7.2565749368d0,
> nat=7,
> ntyp=2,
> ecutwfc=90,
> input_dft='PBE',
> occupations='smearing',
> smearing='mv',
> degauss=0.005d0,
> /
>
> &ELECTRONS
> conv_thr=1d-06,
> mixing_beta=0.7d0,
> /
>
> ATOMIC_SPECIES
> In 114.818000d0 In.pbe-d-rrkjus.UPF
> Si 28.085500d0 Si.pbe-n-rrkjus_psl.0.1.UPF
>
> ATOMIC_POSITIONS {crystal}
> Si 0.1708493746d0 0.3787081237d0 0.2302895286d0
> Si 0.8375160412d0 0.7120414570d0 0.3136228619d0
> Si 0.8375160412d0 0.7120414570d0 0.5636228619d0
> Si 0.5041827079d0 1.0453747903d0 0.6469561953d0
> Si 0.5041827079d0 1.0453747903d0 0.8969561953d0
> Si 0.1708493746d0 0.3787081237d0 0.9802895286d0
> In 0.2708493746d0 0.4787081237d0 0.3397104714d0
>
> K_POINTS {automatic}
> 5 5 5 0 0 0
>
> CELL_PARAMETERS {alat}
> 1.d0 0.d0 0.d0
> -0.5000d0 0.866025403784d0 0.d0
> 0.d0 0.d0 2.449489742783d0
>
>
>
> ___
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> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Shantanu Agnihotri
Graduate student
NANOLAB@IITK
"ॐ असतो मा सद्गमय । तमसो मा ज्योतिर्गमय ।।
मृत्योर्मामृतं गमय । ॐ शान्ति शान्ति शान्ति ।।"
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Re: [Pw_forum] About output of PDOS calculations of CeO2
Thank you Giuseppe Mattioli and Paolo Giannozzi
The order of orbitals it calculates energy values already discussed by
Paolo Giannozzi. But, in my system it contains *4f* have 7 orbitals in it.
but all will not fill during electron localizations (only first two
orbitals). so my doubt was what is the use of remaining line of values in
above attached document and which orbital values I have to choose in my
graph?
Please bare with my technical knowledge because I am not a background from
science
Thank you once again
Regards
Phanikumar
On Wed, Feb 22, 2017 at 7:14 PM, Paolo Giannozzi
wrote:
> The order of Y_{lm}(\theta,\phi) is described here:
> http://www.quantum-espresso.org/wp-content/uploads/Doc/pp_
> user_guide/node8.html
> For l=3 the sequence continues with: P_{3,0}, P_{3,1}cos(\phi),
> P_{3,1}sin(\phi), P_{3,2}cos(2\phi), P_{3,2}sin(2\phi),
> P_{3,3}cos(3\phi), P_{3,3}sin(3\phi)
>
> Paolo
>
> On Wed, Feb 22, 2017 at 2:16 PM, Giuseppe Mattioli
> wrote:
> >
> > Dear Phanikumar
> > If I understand well your question, the pdos file attached to your
> previous message should contain 9 columns: the energy scale of PDOS, the
> total 4f
> > PDOS and the PDOS of the seven 4f orbitals (if you sum column 3-9 you
> obtain column 2). As opposed to the l=1 and l=2 cases, the symmetry order of
> > orbitals in the l=3 case is not reported in the projwfc manual, but
> maybe there is someone more skilled than me that know the right order...
> > HTH
> > Giuseppe
> >
> > On Wednesday, February 22, 2017 05:18:40 PM Phanikumar Pentyala wrote:
> >> Thnk you Lorenzo Paulatto for quick reply
> >>
> >> Yes I am doing DFT+U calculations. 4f will be in the valance bands of Ce
> >> atom. Because of redox property of *Ce*, electron localization take
> place.
> >> Here I am attaching my out put file of PDOS. Also I am using GGA (PBE)
> >> functional, NORM-CONSERVING potentials for my calculation.
> >>
> >>
> >> On Wed, Feb 22, 2017 at 5:02 PM, Lorenzo Paulatto <
> >>
> >> lorenzo.paula...@impmc.upmc.fr> wrote:
> >> > On Wednesday, February 22, 2017 12:18:31 PM CET Phanikumar Pentyala
> wrote:
> >> > > My doubt was, cerium electronic structure have only single or double
> >> > > electron in *f* shell, so can I choose third or fourth line of PDOS
> >> >
> >> > output
> >> >
> >> > > file or last line (first line belongs to LDOS)?
> >> >
> >> > Dear Phanikumar,
> >> > the pseudopotential you are using for Cerium may or may not have the f
> >> > electron in valence.
> >> >
> >> > If the electron is in valence you will have a corresponding file
> after the
> >> > projwfc calculation. But your system will probably be metallica and
> have
> >> > all
> >> > sort of problems, unless you use DFT+U and know what you are doing.
> >> >
> >> > If it is in the core, you won't be able to compute its pdos (which
> anyway,
> >> > is
> >> > a delta function at the atomic state energy). Also your valence bands
> will
> >> > miss some feature and probably be not completely correct.
> >> > On the other hand, you will be able to get the calculation working
> without
> >> > too
> >> > much fiddling.
> >> >
> >> >
> >> > hth
> >> >
> >> > --
> >> > Dr. Lorenzo Paulatto
> >> > IdR @ IMPMC -- CNRS & Université Paris 6
> >> > phone: +33 (0)1 442 79822 / skype: paulatz
> >> > www: http://www-int.impmc.upmc.fr/~paulatto/
> >> > mail: 23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris
> Cédex 05
> >> >
> >> > ___
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> >
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> > - Article 2 - Le but de toute association politique
> > est la conservation des droits naturels et
> > imprescriptibles de l'homme. Ces droits sont la liberté,
> > la propriété, la sûreté et la résistance à l'oppression.
> >
> >
> >Giuseppe Mattioli
> >CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> >v. Salaria Km 29,300 - C.P. 10
> >I 00015 - Monterotondo Stazione (RM), Italy
> >Tel + 39 06 90672342 - Fax +39 06 90672316
> >E-mail:
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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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[Pw_forum] Symmetry recognition
Dear all, I am running a structural optimization with QE 6.0. The structure is orthorhombic, ibrav=8, with 8 symmetry elements. The first run did not converge so I have to restart it. But as I restart it, the number of symmetry is now 4, there is a descent of symmetry. I shall say that I use the space_group option with COORDINATES crystal_sg. But the problem remains if I put all the coordinates (unsurprisingly). Is there a reason for this, and can I avoid this? Thank you Best regards Pascal - Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/annuaire - Email : pascal.bou...@univ-amu.fr ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
