date:20170127

[Pw_forum] SOC with Spin Polarization (UP and DOWN SPIN)

2017-01-27 Thread Mohammed Ghadiyali

Thanks, Federico for the reply.



I do understand that when SOC is used than spin polarization is not considered.


But that's the problem the paper which I 'm referring  does talk about it and 
do provide the information regarding


the spin polarization, in the paper "Valence Band Splitting on Multilayer MoS2: 
Mixing of Spin?Orbit Coupling and


Interlayer Coupling" the figure 2. Please check and suggest the method they 
might have implemented. And I have do


emailed them (paper authors) but I 'm yet to receive a reply form them.


link for the paper: https://www.ncbi.nlm.nih.gov/pubmed/27225320



Regards,

Ghadiyali Mohammed Kader,

University of Mumbai
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] example of cnt

2017-01-27 Thread Biswajit Santra

http://turin.nss.udel.edu/research/tubegenonline.html

Biswajit Santra
Mobile: +1-609-227-9202
http://www.princeton.edu/~bsantra/

On Fri, Jan 27, 2017 at 10:24 AM, Uttam Paliwal  wrote:

> thanks
>
> On Fri, Jan 27, 2017 at 8:49 PM, Giovanni Cantele <
> giovanni.cant...@spin.cnr.it> wrote:
>
>> just typing "carbon nanotube position generator” in google I found for
>> example:
>> http://www.nanotube.msu.edu/tubeASP/
>>
>> it does not give the unit cell period (c in the example I sent you), but
>> it is enough
>> to generate two unit cells to guess it.
>>
>> Giovanni
>>
>>
>> On 27 Jan 2017, at 16:03, Uttam Paliwal  wrote:
>>
>> thanks
>>
>> Please suggest any tool to generate the atomic position of C atoms
>> described in example.
>>
>>
>>
>> On Fri, Jan 27, 2017 at 8:29 PM, Giovanni Cantele <
>> giovanni.cant...@spin.cnr.it> wrote:
>>
>>> a CNT is represented, within QE, with the supercell approach, for
>>> example you choose a tetragonal cell, with z axis as a periodicity
>>> direction and x and y axes where vacuum space is added to
>>> the lattice parameter(s) to prevent periodi replicas to interact with
>>> each other.
>>>
>>> The positions of the C atoms for a nanotube of given diameter must be
>>> independently generated, I remember there are several scripts/tools
>>> available on line.
>>>
>>> As an example, that should represent a (5,5) CNT (in this case an
>>> orthorhombic cell is considered):
>>>  
>>> calculation='relax'
>>> title='C'
>>> restart_mode='from_scratch'
>>> nstep=100
>>> tprnfor=.true.
>>> outdir='./tmp'
>>> prefix='C'
>>> disk_io='default'
>>> pseudo_dir='/data/CODES/PWSCF/pseudo/'
>>>  /
>>>  
>>> ibrav=6
>>> a=13
>>> b=13
>>> c=2.4941531628
>>> nat=20
>>> ntyp=1
>>> ecutwfc=30.0
>>> ecutrho=180.0
>>>  /
>>>  
>>>  /
>>>  
>>>  /
>>> ATOMIC_SPECIES
>>> C 12.011 C.pbe-van_bm.UPF
>>> ATOMIC_POSITIONS { Angstrom }
>>> C  3.4377467707 <(437)%20746-7707>  .00
>>>   .00
>>> C  3.1405379467  1.3982575809  0
>>> C  1.0623221745  3.2694914673 <(269)%20491-4673>
>>>   .00
>>> C  -.3593423864  3.4189144339 <(418)%20914-4339>
>>>   0
>>> C  -2.7811955595  2.0206568529  .00
>>> C  -3.3626237555  .7147477439 <(714)%20747-7439>
>>>   0
>>> C  -2.7811955599  -2.0206568526  .00
>>> C  -1.7188733856 <(718)%20873-3856>  -2.9771760345
>>> 0
>>> C  1.0623221739  -3.2694914676 <(269)%20491-4676>
>>> .00
>>> C  2.3003015802  -2.5547437243  0
>>> C  2.7811955595  2.0206568526  1.2470765814
>>> C  1.7188733853 <(718)%20873-3853>  2.9771760349
>>>   1.2470765814
>>> C  -1.0623221742  3.2694914676 <(269)%20491-4676>
>>> 1.2470765814
>>> C  -2.3003015806  2.5547437240  1.2470765814
>>> C  -3.4377467707 <(437)%20746-7707>  0
>>>   1.2470765814
>>> C  -3.1405379470  -1.3982575806  1.2470765814
>>> C  -1.0623221745  -3.2694914673 <(269)%20491-4673>
>>> 1.2470765814
>>> C  .3593423861  -3.4189144339 <(418)%20914-4339>
>>>   1.2470765814
>>> C  2.7811955592  -2.0206568533  1.2470765814
>>> C  3.3626237552  -.7147477443 <(714)%20747-7443>
>>>   1.2470765814
>>> K_POINTS { automatic }
>>> 1  1  21  1  1
>>>
>>> On 27 Jan 2017, at 15:42, Uttam Paliwal  wrote:
>>>
>>>
>>> hi
>>> is there any example to compute scf and nscf calculations of any kind of
>>> simple Carbon nanotube in QE. If there is any archive then please suggest
>>> how to construct a simple CNT in QE.
>>> --
>>> Uttam Paliwal
>>> *Assistant Professor*
>>> Department of Physics
>>> J.N.V. University
>>> Jodhpur (India)
>>> Phone- 7597908441
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>> --
>>>
>>> Giovanni Cantele, PhD
>>> CNR-SPIN
>>> c/o Dipartimento di Fisica
>>> Universita' di Napoli "Federico II"
>>> Complesso Universitario M. S. Angelo - Ed. 6
>>> Via Cintia, I-80126, Napoli, Italy
>>> e-mail: giovanni.cant...@spin.cnr.it
>>> Phone: +39 081 676910 <+39%20081%20676910>
>>> Skype contact: giocan74
>>>
>>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>>> Web page: http://people.na.infn.it/~cantele
>>>
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum@pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Uttam Paliwal
>> *Assistant Professor*
>> Department of Physics
>> J.N.V. University
>> Jodhpur (India)

Re: [Pw_forum] example of cnt

2017-01-27 Thread Uttam Paliwal

thanks

On Fri, Jan 27, 2017 at 8:49 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> just typing "carbon nanotube position generator” in google I found for
> example:
> http://www.nanotube.msu.edu/tubeASP/
>
> it does not give the unit cell period (c in the example I sent you), but
> it is enough
> to generate two unit cells to guess it.
>
> Giovanni
>
>
> On 27 Jan 2017, at 16:03, Uttam Paliwal  wrote:
>
> thanks
>
> Please suggest any tool to generate the atomic position of C atoms
> described in example.
>
>
>
> On Fri, Jan 27, 2017 at 8:29 PM, Giovanni Cantele <
> giovanni.cant...@spin.cnr.it> wrote:
>
>> a CNT is represented, within QE, with the supercell approach, for example
>> you choose a tetragonal cell, with z axis as a periodicity direction and x
>> and y axes where vacuum space is added to
>> the lattice parameter(s) to prevent periodi replicas to interact with
>> each other.
>>
>> The positions of the C atoms for a nanotube of given diameter must be
>> independently generated, I remember there are several scripts/tools
>> available on line.
>>
>> As an example, that should represent a (5,5) CNT (in this case an
>> orthorhombic cell is considered):
>>  
>> calculation='relax'
>> title='C'
>> restart_mode='from_scratch'
>> nstep=100
>> tprnfor=.true.
>> outdir='./tmp'
>> prefix='C'
>> disk_io='default'
>> pseudo_dir='/data/CODES/PWSCF/pseudo/'
>>  /
>>  
>> ibrav=6
>> a=13
>> b=13
>> c=2.4941531628
>> nat=20
>> ntyp=1
>> ecutwfc=30.0
>> ecutrho=180.0
>>  /
>>  
>>  /
>>  
>>  /
>> ATOMIC_SPECIES
>> C 12.011 C.pbe-van_bm.UPF
>> ATOMIC_POSITIONS { Angstrom }
>> C  3.4377467707  .00  .00
>> C  3.1405379467  1.3982575809  0
>> C  1.0623221745  3.2694914673  .00
>> C  -.3593423864  3.4189144339  0
>> C  -2.7811955595  2.0206568529  .00
>> C  -3.3626237555  .7147477439  0
>> C  -2.7811955599  -2.0206568526  .00
>> C  -1.7188733856  -2.9771760345  0
>> C  1.0623221739  -3.2694914676  .00
>> C  2.3003015802  -2.5547437243  0
>> C  2.7811955595  2.0206568526  1.2470765814
>> C  1.7188733853  2.9771760349  1.2470765814
>> C  -1.0623221742  3.2694914676  1.2470765814
>> C  -2.3003015806  2.5547437240  1.2470765814
>> C  -3.4377467707  0  1.2470765814
>> C  -3.1405379470  -1.3982575806  1.2470765814
>> C  -1.0623221745  -3.2694914673  1.2470765814
>> C  .3593423861  -3.4189144339  1.2470765814
>> C  2.7811955592  -2.0206568533  1.2470765814
>> C  3.3626237552  -.7147477443  1.2470765814
>> K_POINTS { automatic }
>> 1  1  21  1  1
>>
>> On 27 Jan 2017, at 15:42, Uttam Paliwal  wrote:
>>
>>
>> hi
>> is there any example to compute scf and nscf calculations of any kind of
>> simple Carbon nanotube in QE. If there is any archive then please suggest
>> how to construct a simple CNT in QE.
>> --
>> Uttam Paliwal
>> *Assistant Professor*
>> Department of Physics
>> J.N.V. University
>> Jodhpur (India)
>> Phone- 7597908441
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> --
>>
>> Giovanni Cantele, PhD
>> CNR-SPIN
>> c/o Dipartimento di Fisica
>> Universita' di Napoli "Federico II"
>> Complesso Universitario M. S. Angelo - Ed. 6
>> Via Cintia, I-80126, Napoli, Italy
>> e-mail: giovanni.cant...@spin.cnr.it
>> Phone: +39 081 676910
>> Skype contact: giocan74
>>
>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
>> Web page: http://people.na.infn.it/~cantele
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Uttam Paliwal
> *Assistant Professor*
> Department of Physics
> J.N.V. University
> Jodhpur (India)
> Phone- 7597908441
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
>

Re: [Pw_forum] example of cnt

2017-01-27 Thread Giovanni Cantele

just typing "carbon nanotube position generator” in google I found for example:
http://www.nanotube.msu.edu/tubeASP/ 

it does not give the unit cell period (c in the example I sent you), but it is 
enough 
to generate two unit cells to guess it.

Giovanni


> On 27 Jan 2017, at 16:03, Uttam Paliwal  wrote:
> 
> thanks
> 
> Please suggest any tool to generate the atomic position of C atoms described 
> in example.
> 
> 
> 
> On Fri, Jan 27, 2017 at 8:29 PM, Giovanni Cantele 
> > wrote:
> a CNT is represented, within QE, with the supercell approach, for example you 
> choose a tetragonal cell, with z axis as a periodicity direction and x and y 
> axes where vacuum space is added to
> the lattice parameter(s) to prevent periodi replicas to interact with each 
> other.
> 
> The positions of the C atoms for a nanotube of given diameter must be 
> independently generated, I remember there are several scripts/tools available 
> on line.
> 
> As an example, that should represent a (5,5) CNT (in this case an 
> orthorhombic cell is considered):
>  
> calculation='relax'
> title='C'
> restart_mode='from_scratch'
> nstep=100
> tprnfor=.true.
> outdir='./tmp'
> prefix='C'
> disk_io='default'
> pseudo_dir='/data/CODES/PWSCF/pseudo/'
>  /
>  
> ibrav=6
> a=13
> b=13
> c=2.4941531628
> nat=20
> ntyp=1
> ecutwfc=30.0
> ecutrho=180.0
>  /
>  
>  /
>  
>  /
> ATOMIC_SPECIES
> C 12.011 C.pbe-van_bm.UPF
> ATOMIC_POSITIONS { Angstrom }
> C  3.4377467707  .00  .00
> C  3.1405379467  1.3982575809  0
> C  1.0623221745  3.2694914673  .00
> C  -.3593423864  3.4189144339  0
> C  -2.7811955595  2.0206568529  .00
> C  -3.3626237555  .7147477439  0
> C  -2.7811955599  -2.0206568526  .00
> C  -1.7188733856  -2.9771760345  0
> C  1.0623221739  -3.2694914676  .00
> C  2.3003015802  -2.5547437243  0
> C  2.7811955595  2.0206568526  1.2470765814
> C  1.7188733853  2.9771760349  1.2470765814
> C  -1.0623221742  3.2694914676  1.2470765814
> C  -2.3003015806  2.5547437240  1.2470765814
> C  -3.4377467707  0  1.2470765814
> C  -3.1405379470  -1.3982575806  1.2470765814
> C  -1.0623221745  -3.2694914673  1.2470765814
> C  .3593423861  -3.4189144339  1.2470765814
> C  2.7811955592  -2.0206568533  1.2470765814
> C  3.3626237552  -.7147477443  1.2470765814
> K_POINTS { automatic }
> 1  1  21  1  1
> 
>> On 27 Jan 2017, at 15:42, Uttam Paliwal > > wrote:
>> 
>> 
>> hi 
>> is there any example to compute scf and nscf calculations of any kind of 
>> simple Carbon nanotube in QE. If there is any archive then please suggest 
>> how to construct a simple CNT in QE.
>> -- 
>> Uttam Paliwal
>> Assistant Professor
>> Department of Physics
>> J.N.V. University
>> Jodhpur (India)
>> Phone- 7597908441
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org 
>> http://pwscf.org/mailman/listinfo/pw_forum 
>> 
> -- 
> 
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it 
> Phone: +39 081 676910
> Skype contact: giocan74
> 
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009 
> 
> Web page: http://people.na.infn.it/~cantele 
> 
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org 
> http://pwscf.org/mailman/listinfo/pw_forum 
> 
> 
> 
> 
> -- 
> Uttam Paliwal
> Assistant Professor
> Department of Physics
> J.N.V. University
> Jodhpur (India)
> Phone- 7597908441
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail:

Re: [Pw_forum] example of cnt

2017-01-27 Thread Uttam Paliwal

thanks

Please suggest any tool to generate the atomic position of C atoms
described in example.



On Fri, Jan 27, 2017 at 8:29 PM, Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> a CNT is represented, within QE, with the supercell approach, for example
> you choose a tetragonal cell, with z axis as a periodicity direction and x
> and y axes where vacuum space is added to
> the lattice parameter(s) to prevent periodi replicas to interact with each
> other.
>
> The positions of the C atoms for a nanotube of given diameter must be
> independently generated, I remember there are several scripts/tools
> available on line.
>
> As an example, that should represent a (5,5) CNT (in this case an
> orthorhombic cell is considered):
>  
> calculation='relax'
> title='C'
> restart_mode='from_scratch'
> nstep=100
> tprnfor=.true.
> outdir='./tmp'
> prefix='C'
> disk_io='default'
> pseudo_dir='/data/CODES/PWSCF/pseudo/'
>  /
>  
> ibrav=6
> a=13
> b=13
> c=2.4941531628
> nat=20
> ntyp=1
> ecutwfc=30.0
> ecutrho=180.0
>  /
>  
>  /
>  
>  /
> ATOMIC_SPECIES
> C 12.011 C.pbe-van_bm.UPF
> ATOMIC_POSITIONS { Angstrom }
> C  3.4377467707  .00  .00
> C  3.1405379467  1.3982575809  0
> C  1.0623221745  3.2694914673  .00
> C  -.3593423864  3.4189144339  0
> C  -2.7811955595  2.0206568529  .00
> C  -3.3626237555  .7147477439  0
> C  -2.7811955599  -2.0206568526  .00
> C  -1.7188733856  -2.9771760345  0
> C  1.0623221739  -3.2694914676  .00
> C  2.3003015802  -2.5547437243  0
> C  2.7811955595  2.0206568526  1.2470765814
> C  1.7188733853  2.9771760349  1.2470765814
> C  -1.0623221742  3.2694914676  1.2470765814
> C  -2.3003015806  2.5547437240  1.2470765814
> C  -3.4377467707  0  1.2470765814
> C  -3.1405379470  -1.3982575806  1.2470765814
> C  -1.0623221745  -3.2694914673  1.2470765814
> C  .3593423861  -3.4189144339  1.2470765814
> C  2.7811955592  -2.0206568533  1.2470765814
> C  3.3626237552  -.7147477443  1.2470765814
> K_POINTS { automatic }
> 1  1  21  1  1
>
> On 27 Jan 2017, at 15:42, Uttam Paliwal  wrote:
>
>
> hi
> is there any example to compute scf and nscf calculations of any kind of
> simple Carbon nanotube in QE. If there is any archive then please suggest
> how to construct a simple CNT in QE.
> --
> Uttam Paliwal
> *Assistant Professor*
> Department of Physics
> J.N.V. University
> Jodhpur (India)
> Phone- 7597908441
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Uttam Paliwal
*Assistant Professor*
Department of Physics
J.N.V. University
Jodhpur (India)
Phone- 7597908441
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] example of cnt

2017-01-27 Thread Giovanni Cantele

a CNT is represented, within QE, with the supercell approach, for example you 
choose a tetragonal cell, with z axis as a periodicity direction and x and y 
axes where vacuum space is added to
the lattice parameter(s) to prevent periodi replicas to interact with each 
other.

The positions of the C atoms for a nanotube of given diameter must be 
independently generated, I remember there are several scripts/tools available 
on line.

As an example, that should represent a (5,5) CNT (in this case an orthorhombic 
cell is considered):

calculation='relax'
title='C'
restart_mode='from_scratch'
nstep=100
tprnfor=.true.
outdir='./tmp'
prefix='C'
disk_io='default'
pseudo_dir='/data/CODES/PWSCF/pseudo/'
 /

ibrav=6
a=13
b=13
c=2.4941531628
nat=20
ntyp=1
ecutwfc=30.0
ecutrho=180.0
 /

 /

 /
ATOMIC_SPECIES
C 12.011 C.pbe-van_bm.UPF
ATOMIC_POSITIONS { Angstrom }
C  3.4377467707  .00  .00
C  3.1405379467  1.3982575809  0
C  1.0623221745  3.2694914673  .00
C  -.3593423864  3.4189144339  0
C  -2.7811955595  2.0206568529  .00
C  -3.3626237555  .7147477439  0
C  -2.7811955599  -2.0206568526  .00
C  -1.7188733856  -2.9771760345  0
C  1.0623221739  -3.2694914676  .00
C  2.3003015802  -2.5547437243  0
C  2.7811955595  2.0206568526  1.2470765814
C  1.7188733853  2.9771760349  1.2470765814
C  -1.0623221742  3.2694914676  1.2470765814
C  -2.3003015806  2.5547437240  1.2470765814
C  -3.4377467707  0  1.2470765814
C  -3.1405379470  -1.3982575806  1.2470765814
C  -1.0623221745  -3.2694914673  1.2470765814
C  .3593423861  -3.4189144339  1.2470765814
C  2.7811955592  -2.0206568533  1.2470765814
C  3.3626237552  -.7147477443  1.2470765814
K_POINTS { automatic }
1  1  21  1  1

> On 27 Jan 2017, at 15:42, Uttam Paliwal  wrote:
> 
> 
> hi 
> is there any example to compute scf and nscf calculations of any kind of 
> simple Carbon nanotube in QE. If there is any archive then please suggest how 
> to construct a simple CNT in QE.
> -- 
> Uttam Paliwal
> Assistant Professor
> Department of Physics
> J.N.V. University
> Jodhpur (India)
> Phone- 7597908441
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] example of cnt

2017-01-27 Thread Uttam Paliwal

hi
is there any example to compute scf and nscf calculations of any kind of
simple Carbon nanotube in QE. If there is any archive then please suggest
how to construct a simple CNT in QE.
-- 
Uttam Paliwal
*Assistant Professor*
Department of Physics
J.N.V. University
Jodhpur (India)
Phone- 7597908441
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] qe-gipaw 6.0 Segmentation fault

2017-01-27 Thread Yasser Fowad AlWahedi




Dear all,

I have compiled QE 6.0 with GNU compilers, intel mkl for all libraries except fft which i used fftw3 for it. I used MPICH for the MPI libs.


I also compiled successfully gipaw version 6.0 using the same libraries. I started running the quartz example. SCF went successfully without any problems.


GIPAW failed and gave the following error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x7F050C81AE08
#1  0x7F050C819F90
#2  0x7F050BD2F4AF
#3  0x7F050F6CF2CD
#4  0x411A17 in greenfunction_ at greenfunction.f90:209
#5  0x43069A in paramagnetic_correction_aug_ at nmr_routines.f90:375
#6  0x41E959 in suscept_crystal_inner_qzero at suscept_crystal.f90:469
#7  0x4053F2 in MAIN__ at gipaw_main.f90:155
Segmentation fault (core dumped)

I ran using 1 core and 10 cores, both gave similar errors. 

I checked other posts and it seems a similar problem existed before in version 5.4. I assumed it was fixed in version 6.0. Can you please advise on what can i do to address this problem?

Yasser Al Wahedi
Assistant Professor
Petroleum Institute




___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] XSPECTRA and projwfc

2017-01-27 Thread Yohei Uemura

Dear all,

I have begun to start XAS calculation with QE and Xspectra.
I'd like to calculate L3 edge XAS of elements whose d orbitals are not
valence orbitals such as Iodine, Te, Ba and so on.
I'd like also to compute pDOS of such d orbitals in order to compare XAS
and dos.
>From the documents of projwfc, I have to include the d orbitals in
pseudopotential files in order to calculate pdos.

I'm not familiar to making pseudopotentials.
I tried to include d orbitals on making pseudopotentials. However, it
failed in pwscf.

How do I have to do?

Best regards,
Yohei
-- 
上村洋平
所属 : 自然科学研究機構・分子科学研究所
物質分子科学研究領域・電子構造研究部門
住所 : 444-8585
愛知県岡崎市明大寺町字西郷中38番地
電話 : 0564-55-7429

Yohei Uemura (Ph.D)
Affiliation : Division of Electronic Structure,
  Department of Materials Science,
  Institute for Molecular Science
Address : Myodaiji, Okazaki, 444-8585, Japan

TEL: +81-564-55-7341
Email : y-uem...@ims.ac.jp
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] SOC with Spin Polarization (UP and DOWN SPIN)

2017-01-27 Thread Federico Iori

Hi. 

Normally when do you introduce SOC you loose the common polarization UP and 
DOWN for the spin. Thou it does not make sense anymore talking about spin up 
and spin down. 
Thou for a SOC in QE, you have to specify only noncolin=.true. and 
lspinorb=.true. 
paying attention to use a proper relativistic pseudopotential. 

If you do a search for SOC in pwscf forum you will have several indication 
about this. 

Hope this can help. 
Have a nice day, 
Federico 



Federico IORI 
Marie Curie Fellow 
Laboratoire de Physique des Solides 
Bâtiment 510 - Rue André Rivière 
91400 Orsay 


- Mensaje original -

De: "Mohammed Ghadiyali"  
Para: "pw forum"  
Enviados: Viernes, 27 de Enero 2017 8:23:29 
Asunto: [Pw_forum] SOC with Spin Polarization (UP and DOWN SPIN) 



Dear ALL, 




I have asked this question before but I 'm not getting a solution to my 
problem. 




I 'm doing SOC calculation on bilayer 2D tin, in the band structure I am 
getting band splitting, 




I suspect that band splitting is due to the UP and DOWN spin of the electron. 




For verifying I need to perform SOC calculation with Spin polarization so when 
the band structure is plotted 




I get which band is due to UP or DOWN spin. I have tired using nspin = 2 with 
noncolin = .true. but it 




gives an error that either i have to use nspin =2 or noncolin = .true., other 
options does not give spin information which I require. 




This is the last part I need. Please Help. And if it is not implemented in QE, 
that what would be the solution. 




I 'm referring this research paper: 





DOI: 10.1021/acs.jpclett.6b00693 J. Phys. Chem. Lett. 2016, 7, 2175−2181 


Regards, 

Ghadiyali Mohammed Kader. 
University of Mumbai 







___ 
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

[Pw_forum] SOC with Spin Polarization (UP and DOWN SPIN)

Re: [Pw_forum] example of cnt

Re: [Pw_forum] example of cnt

Re: [Pw_forum] example of cnt

Re: [Pw_forum] example of cnt

Re: [Pw_forum] example of cnt

[Pw_forum] example of cnt

[Pw_forum] qe-gipaw 6.0 Segmentation fault

[Pw_forum] XSPECTRA and projwfc

Re: [Pw_forum] SOC with Spin Polarization (UP and DOWN SPIN)

10 matches

Site Navigation

Mail list logo

Footer information