[Pw_forum] problem with relaxation and difference between SCF Fermi level and DOS Fermi level
> 1. When I do vc-relax calculation to determine the pressure I get the desired > pressure but in the last iteration I get a large jump in the pressure (after > "begin final coordinate") sometimes in the order of 1000 kbar. Why is it > happening and how can I fix it? Set the output structure as the input one and relax it again and agian. On Thu, Mar 13, 2014 at 3:07 PM, Uri Argaman wrote: > > Dear QE users > 1. When I do vc-relax calculation to determine the pressure I get the > desired pressure but in the last iteration I get a large jump in the > pressure (after "begin final coordinate") sometimes in the order of 1000 > kbar. Why is it happening and how can I fix it? > 2. I notice that the Fermi level in the SCF file is not the same as the > Fermi level in the DOS file. Why is that? > Thank you very much > > Uri Argaman > Ben-Gurion University > Israel > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Hui Wang School of physics, Henan University of Science and Technology, Henan, China
[Pw_forum] SOC didn't make difference in GaAs band structure
Dear Alexandra, Thank you so much again for your advice. Fully relativistic pseudopotentials and non-zero starting_magnetization paramters made the heavy hole band split, as you see in the attached "gaas_bands.ps". So the remaining problem is that there is a strange valence band above those heavy hole bands in the right-handed side (Gamma <-> X path) of "gaas_bands.ps" . ( Fermi level is around 8.0 eV. ) I think that spin orbit coupling was surely included in my calculations, thanks to your advices, but "gaas_bands.ps" has a wrong valence band.. with my best regards, Masa Masakatsu ITO Green Nanoelectronics Collaborative Research Center National Institute of Advanced Industrial Science and Technology (AIST) (3/13/14, 3:29 PM), "Alexandra Carvalho (???" wrote: > Dear Masakatsu, > > Try to start up with a magnetisation different from zero, like > > starting_magnetization(1) = 0.1, >starting_magnetization(2) = 0.1, >angle1(1) = 0, >angle1(2) = 0, >angle2(1) = 45, >angle2(2) = 0, > Alexandra > > On 13/03/2014 13:35, "Masakatsu ITO(??)" wrote: >> Dear Alexandra, >> >> Thank you for your advice. I changed my input files >> to use fully relativistic pseudopotentials, >> Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF >> As.rel-pbe-n-kjpaw_psl.0.2.UPF . >> >> But the resultant band plotting with spin orbit coupling >> is not different from that without SOC. >> >> Probably I made other mistakes. I'd be really grateful >> if you or anybody further helps me correct my input files. >> >> with my best regards, >> Masa >> >> Masakatsu ITO >> >> Green Nanoelectronics Collaborative Research Center >> National Institute of Advanced Industrial Science and Technology >> (AIST) >> >> (3/13/14, 12:58 PM), "Alexandra Carvalho (???" wrote: >>> Dear Masakatsu, >>> >>> My understanding is that you should use a fully relativistic >>> pseudopotential. >>> Ga.pbe-dn-kjpaw_psl.0.2.UPF is scalar relativistic. >>> >>> Alexandra >>> On 13/03/2014 10:43, "Masakatsu ITO(??)" wrote: >>>> Dear all, >>>> >>>> I'm trying to calculate GaAs band structure with >>>> spin orbit coupling (SOC), but am sorry that I'm >>>> relatively a novice about density functional theory. >>>> I still don't get the right band structure of GaAs. >>>> Could you please help me correct my mistakes? >>>> >>>> The problem is that SOC didn't make difference >>>> in the band structure plot of GaAs. As you see >>>> in the attached ps files, "gaas_bands.ps" with SOC is >>>> quite the same to the band structure plot without SOC. >>>> >>>> I plotted those bands along L - Gamma - X path and >>>> guess that the Fermi level is around 7.0 eV. >>>> I did this band calculation using the attached input files >>>> like the following. >>>> >>>> $ pw.x < gaas.scf.david.in > gaas.scf.david.out >>>> $ pw.x < gaas.bands.david.in > gaas.bands.david.out >>>> $ bands.x < gaas.post.bands.in > gaas.post.bands.out >>>> $ plotband.x < gaas.plotband.in > gaas.plotband.out >>>> >>>> Probably I miss some important parameters to >>>> deal with SOC, but I cannot figure it out from >>>> the documents in the network. So I'd be grateful >>>> if you tell me about my possible mistakes or >>>> give me any advice. >>>> >>>> with my best regards, >>>> Masa >>>> >>>> Masakatsu ITO >>>> >>>> Green Nanoelectronics Collaborative Research Center >>>> National Institute of Advanced Industrial Science and Technology >>>> (AIST) >>>> >>>> >>>> >>>> >>>> >>>> ___ >>>> Pw_forum mailing list >>>> Pw_forum at pwscf.org >>>> http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> -- >>> Alexandra Carvalho (??? >>> Research Fellow >>> NUS Graphene Research Centre, Office S16-06-07 >>> Singapore >>> >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] relax structure question
But unfortunately this haven't fix my problem. In first two elph file I
still get
lambda( 1)= -0.0006 gamma=0.02 GHz
and it makes my whole lambda.out filled by NaN.
I tried to take bigger k grid and q grid in ph.x calc and to raise,
tr2_ph=20 but I still get lambda( 1) = -0.000x for first two elph files.
Any other idea what could I try?
Best,
Jelena
On 13 Mar 2014 06:06, Iyad AL-QASIR wrote:
> Hi,
>
> Yes they are equivalent.
>
> No need to shift the k-mesh.
>
> Regards,
>
> __
>
> Iyad Al-Qasir, PhD
> Assistant Professor
>
> Department of Nuclear Engineering
> University of Sharjah
> Sharjah, UAE
>
> On Wed, Mar 12, 2014 at 6:09 PM, yelena wrote:
>
>> Is
>> ATOMIC_POSITIONS {crystal}
>> ? ? -0.54104 ?-0.54104 ? 0.002714087
>> ? ? ?0.6 ?-0.54104 ? 0.002714087
>> ? ? ?0.87437 ? 0.87437 ? 0.002714087
>> ? ? ?0.6 ? 0.87437 ? 0.002714087
>> ? ? -0.54104 ? 0.6 ? 0.002714087
>> ? ? ?0.87437 ? 0.6 ? 0.002714087
>>
>> equivalent to:
>>
>> ? ? ?0.45896 ? 0.45896 ? 0.002714087
>> ? ? ?1.6 ? 0.45896 ? 0.002714087
>> ? ? ?1.87437 ? 1.87437 ? 0.002714087
>> ? ? ?1.6 ? 1.87437 ? 0.002714087
>> ? ? ?0.45896 ? 1.6 ? 0.002714087
>> ? ? ?1.87437 ? 1.6 ? 0.002714087
>>
>> Should my K points and q points grid be shifted now, like
>>
>> K_POINTS AUTOMATIC
>> 16 16 1 ? 1 1 0
>>
>> Thank you all for always being helpful.
>> Best,
>> J.
>>
>> On 12 Mar 2014 13:01, yelena wrote:
>> > Hello everyone!
>> > I have kind a silly question but I can't figure it out. So I
>> > apologize
>> > in advance, if I'm asking stupid things.
>> > I have structure I want to relax and then do electron-phonon
>> > calculation. But after relaxation I get negative coordinates and
>> that
>> > (I
>> > think cause) some really small negative frequencies in elph
>> > files...and
>> > that leads to NaN lambda and Tc after lambda.x I tried same
>> > coordinates
>> > but larger q grid and same thing happens. When I remove negative
>> > signs
>> > from coordinates manually, negative frequencies do not appear and
>> I
>> > get
>> > lambda and Tc and everything is ok (but of course, that's not
>> correct
>> > way to do it)
>> > So is there any trick I could do to fix this problem? how not to
>> get
>> > minus sign for coordinates when performing relax scf?
>> > Best regards,
>> > Jelena Pesic,
>> > PhD Student, Center for Solid State Physics and New Materials,
>> > IPB Serbia
>> > ___
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org [1]
>> > http://pwscf.org/mailman/listinfo/pw_forum [2]
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org [3]
>> http://pwscf.org/mailman/listinfo/pw_forum [4]
>
>
>
> Links:
> --
> [1] mailto:Pw_forum at pwscf.org
> [2] http://pwscf.org/mailman/listinfo/pw_forum
> [3] mailto:Pw_forum at pwscf.org
> [4] http://pwscf.org/mailman/listinfo/pw_forum
> [5] mailto:yelena at ipb.ac.rs
[Pw_forum] Fw: Fermi Energy
On Thu, 2014-03-13 at 01:24 -0700, mohammad moaddeli wrote: > There is about 2 eV difference between the Fermi energy in scf and > nscf calculations. > > What does it mean exactly? see the second part of my previous answer to Uri Argaman. Also note that if the k-point grid used in nscf calculation is not a uniform one, you may get some funny results for the Fermi energy. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] problem with relaxation and difference between SCF Fermi level and DOS Fermi level
On Thu, 2014-03-13 at 09:07 +0200, Uri Argaman wrote:
> 1. When I do vc-relax calculation to determine the pressure I get the
> desired pressure but in the last iteration I get a large jump in the
> pressure (after "begin final coordinate") sometimes in the order of
> 1000 kbar. Why is it happening and how can I fix it?
this is what the code prints just after "end final coordinates":
A final scf calculation at the relaxed structure.
The G-vectors are recalculated for the final unit cell
Results may differ from those at the preceding step.
Remember that variable-cell calculations are performed with G-vectors
from the starting cell. If the jump is large, your cutoff is far from
convergence (and the final cell is quite different from the initial one)
> 2. I notice that the Fermi level in the SCF file is not the same as
> the Fermi level in the DOS file. Why is that?
the non-scf calculation ('nscf') for dos re-computes the Fermi energy.
If there is a significant difference between the k-point grid used in
the scf and in the nscf cases, you may get some minor differences in
the Fermi energy as well.
P.
> Thank you very much
>
>
> Uri Argaman
>
> Ben-Gurion University
>
> Israel
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Web-QE: web-gateway for Quantum ESPRESSO at NERSC/Berkeley Lab
Dear members of QE community, Writing this to bring your attention to a web-gateway for running Quantum ESPRESSO calculations that is currently under development at *NERSC* supercomputing center. Here's a screencast of what web-QE can do at the moment: http://web-qe.meteor.com/video. The application is now capable of running electronic band-structure calculations in both serial and parallel ways. We want to make web-QE user friendly and abstract the code installation and optimization parts. We have compute time allocated specifically for testing purposes and can assist in getting NERSC accounts for trying web-QE. You can reply to this message directly or visit http://web-qe.meteor.com/and click "Give Feedback" link. Timur Bazhirov, UC Berkeley Physics PhD -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140313/a6f276e6/attachment.html
[Pw_forum] SOC didn't make difference in GaAs band structure
Dear Alexandra,
Thank you for your advice. I changed my input files
to use fully relativistic pseudopotentials,
Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF
As.rel-pbe-n-kjpaw_psl.0.2.UPF .
But the resultant band plotting with spin orbit coupling
is not different from that without SOC.
Probably I made other mistakes. I'd be really grateful
if you or anybody further helps me correct my input files.
with my best regards,
Masa
Masakatsu ITO
Green Nanoelectronics Collaborative Research Center
National Institute of Advanced Industrial Science and Technology
(AIST)
(3/13/14, 12:58 PM), "Alexandra Carvalho (???" wrote:
> Dear Masakatsu,
>
> My understanding is that you should use a fully relativistic
> pseudopotential.
> Ga.pbe-dn-kjpaw_psl.0.2.UPF is scalar relativistic.
>
> Alexandra
> On 13/03/2014 10:43, "Masakatsu ITO(??)" wrote:
>> Dear all,
>>
>> I'm trying to calculate GaAs band structure with
>> spin orbit coupling (SOC), but am sorry that I'm
>> relatively a novice about density functional theory.
>> I still don't get the right band structure of GaAs.
>> Could you please help me correct my mistakes?
>>
>> The problem is that SOC didn't make difference
>> in the band structure plot of GaAs. As you see
>> in the attached ps files, "gaas_bands.ps" with SOC is
>> quite the same to the band structure plot without SOC.
>>
>> I plotted those bands along L - Gamma - X path and
>> guess that the Fermi level is around 7.0 eV.
>> I did this band calculation using the attached input files
>> like the following.
>>
>> $ pw.x < gaas.scf.david.in > gaas.scf.david.out
>> $ pw.x < gaas.bands.david.in > gaas.bands.david.out
>> $ bands.x < gaas.post.bands.in > gaas.post.bands.out
>> $ plotband.x < gaas.plotband.in > gaas.plotband.out
>>
>> Probably I miss some important parameters to
>> deal with SOC, but I cannot figure it out from
>> the documents in the network. So I'd be grateful
>> if you tell me about my possible mistakes or
>> give me any advice.
>>
>> with my best regards,
>> Masa
>>
>> Masakatsu ITO
>>
>> Green Nanoelectronics Collaborative Research Center
>> National Institute of Advanced Industrial Science and Technology
>> (AIST)
>>
>>
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> Alexandra Carvalho (???
> Research Fellow
> NUS Graphene Research Centre, Office S16-06-07
> Singapore
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
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&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='gaas',
pseudo_dir = '/home/mito/espresso-5.0.2/pseudo',
outdir='./temp'
/
&system
ibrav= 2, celldm(1) =10.6827, nat= 2, ntyp= 2,
ecutwfc =80.0,
noncolin = .true.,
lspinorb=.true.,
starting_magnetization(1)=0.0,
input_dft = 'PBE'
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Ga 69.72 Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF
As 74.92 As.rel-pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS {automatic}
6 6 6 1 1 1
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&control
calculation='bands'
pseudo_dir = '/home/mito/espresso-5.0.2/pseudo',
outdir='./temp',
prefix='gaas'
verbosity='high'
/
&system
ibrav= 2, celldm(1) =10.6827, nat= 2, ntyp= 2,
ecutwfc =80.0,
nbnd = 30,
noncolin = .true.,
lspinorb=.true.,
starting_magnetization(1)=0.0,
input_dft = 'PBE'
/
&electrons
diagonalization='david'
/
ATOMIC_SPECIES
Ga 69.72 Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF
As 74.92 As.rel-pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS
51
0.50 0.50 0.50 1.0
0.48 0.48 0.48 1.0
0.46 0.46 0.4600
[Pw_forum] SOC didn't make difference in GaAs band structure
Dear Masakatsu, Try to start up with a magnetisation different from zero, like starting_magnetization(1) = 0.1, starting_magnetization(2) = 0.1, angle1(1) = 0, angle1(2) = 0, angle2(1) = 45, angle2(2) = 0, Alexandra On 13/03/2014 13:35, "Masakatsu ITO(??)" wrote: > Dear Alexandra, > > Thank you for your advice. I changed my input files > to use fully relativistic pseudopotentials, > Ga.rel-pbe-dn-kjpaw_psl.0.2.UPF > As.rel-pbe-n-kjpaw_psl.0.2.UPF . > > But the resultant band plotting with spin orbit coupling > is not different from that without SOC. > > Probably I made other mistakes. I'd be really grateful > if you or anybody further helps me correct my input files. > > with my best regards, > Masa > > Masakatsu ITO > > Green Nanoelectronics Collaborative Research Center > National Institute of Advanced Industrial Science and Technology > (AIST) > > (3/13/14, 12:58 PM), "Alexandra Carvalho (???" wrote: >> Dear Masakatsu, >> >> My understanding is that you should use a fully relativistic >> pseudopotential. >> Ga.pbe-dn-kjpaw_psl.0.2.UPF is scalar relativistic. >> >> Alexandra >> On 13/03/2014 10:43, "Masakatsu ITO(??)" wrote: >>> Dear all, >>> >>> I'm trying to calculate GaAs band structure with >>> spin orbit coupling (SOC), but am sorry that I'm >>> relatively a novice about density functional theory. >>> I still don't get the right band structure of GaAs. >>> Could you please help me correct my mistakes? >>> >>> The problem is that SOC didn't make difference >>> in the band structure plot of GaAs. As you see >>> in the attached ps files, "gaas_bands.ps" with SOC is >>> quite the same to the band structure plot without SOC. >>> >>> I plotted those bands along L - Gamma - X path and >>> guess that the Fermi level is around 7.0 eV. >>> I did this band calculation using the attached input files >>> like the following. >>> >>> $ pw.x < gaas.scf.david.in > gaas.scf.david.out >>> $ pw.x < gaas.bands.david.in > gaas.bands.david.out >>> $ bands.x < gaas.post.bands.in > gaas.post.bands.out >>> $ plotband.x < gaas.plotband.in > gaas.plotband.out >>> >>> Probably I miss some important parameters to >>> deal with SOC, but I cannot figure it out from >>> the documents in the network. So I'd be grateful >>> if you tell me about my possible mistakes or >>> give me any advice. >>> >>> with my best regards, >>> Masa >>> >>> Masakatsu ITO >>> >>> Green Nanoelectronics Collaborative Research Center >>> National Institute of Advanced Industrial Science and Technology >>> (AIST) >>> >>> >>> >>> >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> -- >> Alexandra Carvalho (??? >> Research Fellow >> NUS Graphene Research Centre, Office S16-06-07 >> Singapore >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Alexandra Carvalho (??? Research Fellow NUS Graphene Research Centre, Office S16-06-07 Singapore -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140313/3c275e9d/attachment.html
[Pw_forum] SOC didn't make difference in GaAs band structure
Hi Masa, I think SOC can only make changes for the heavy atoms. So, for GaAs systems, it's right there is no difference. Cheers, Yun On Thu, Mar 13, 2014 at 12:43 PM, "Masakatsu ITO(??)" wrote: > Dear all, > > I'm trying to calculate GaAs band structure with > spin orbit coupling (SOC), but am sorry that I'm > relatively a novice about density functional theory. > I still don't get the right band structure of GaAs. > Could you please help me correct my mistakes? > > The problem is that SOC didn't make difference > in the band structure plot of GaAs. As you see > in the attached ps files, "gaas_bands.ps" with SOC is > quite the same to the band structure plot without SOC. > > I plotted those bands along L - Gamma - X path and > guess that the Fermi level is around 7.0 eV. > I did this band calculation using the attached input files > like the following. > > $ pw.x < gaas.scf.david.in > gaas.scf.david.out > $ pw.x < gaas.bands.david.in > gaas.bands.david.out > $ bands.x < gaas.post.bands.in > gaas.post.bands.out > $ plotband.x < gaas.plotband.in > gaas.plotband.out > > Probably I miss some important parameters to > deal with SOC, but I cannot figure it out from > the documents in the network. So I'd be grateful > if you tell me about my possible mistakes or > give me any advice. > > with my best regards, > Masa > > Masakatsu ITO > > Green Nanoelectronics Collaborative Research Center > National Institute of Advanced Industrial Science and Technology > (AIST) > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Yun Wang Research Fellow Centre for Clean Environment and Energy Griffith School of Environment Gold Coast Campus, Griffith University QLD 4222, Australia Tel:(61-7) 5552 8456 Fax:(61-7) 5552 8067 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140313/1832d1c0/attachment.html
[Pw_forum] GaAs bandstructure tutorial?
Dear Masa, On Mar 12, 2014, at 2:11 AM, Masakatsu ITO(??) wrote: > Yes, I used the CPU-only package. But I forgot to modify my input > files which pointed to the pseudo potential directory in QE-GPU. So > I've made it sure that my input files points to the directory in > the standard CPU-only package (5.0.2 + patch), which contains > the pseudo potential files for Ga and As. > > http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ga.pbe-dn-kjpaw_psl.0.2.UPF > http://www.quantum-espresso.org/wp-content/uploads/upf_files/As.pbe-n-kjpaw_psl.0.2.UPF > > But the resultant band structure plot remains wrong, > as you see in the attached post script file, "gaas_bands.ps". > So I'd be very grateful if you or anybody give me further hints > or advices about possible mistakes in my input files, > which I also attach in this message. pseudopotentials are the same for QE-GPu and QE. The problem seems related to QE itself, not QE-GPU only. In this case I leave senior experts to comment further. Regards, Filippo -- Mr. Filippo SPIGA, M.Sc. http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert * Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission."
[Pw_forum] SOC didn't make difference in GaAs band structure
Dear Masakatsu, My understanding is that you should use a fully relativistic pseudopotential. Ga.pbe-dn-kjpaw_psl.0.2.UPF is scalar relativistic. Alexandra On 13/03/2014 10:43, "Masakatsu ITO(??)" wrote: > Dear all, > > I'm trying to calculate GaAs band structure with > spin orbit coupling (SOC), but am sorry that I'm > relatively a novice about density functional theory. > I still don't get the right band structure of GaAs. > Could you please help me correct my mistakes? > > The problem is that SOC didn't make difference > in the band structure plot of GaAs. As you see > in the attached ps files, "gaas_bands.ps" with SOC is > quite the same to the band structure plot without SOC. > > I plotted those bands along L - Gamma - X path and > guess that the Fermi level is around 7.0 eV. > I did this band calculation using the attached input files > like the following. > > $ pw.x < gaas.scf.david.in > gaas.scf.david.out > $ pw.x < gaas.bands.david.in > gaas.bands.david.out > $ bands.x < gaas.post.bands.in > gaas.post.bands.out > $ plotband.x < gaas.plotband.in > gaas.plotband.out > > Probably I miss some important parameters to > deal with SOC, but I cannot figure it out from > the documents in the network. So I'd be grateful > if you tell me about my possible mistakes or > give me any advice. > > with my best regards, > Masa > > Masakatsu ITO > > Green Nanoelectronics Collaborative Research Center > National Institute of Advanced Industrial Science and Technology > (AIST) > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Alexandra Carvalho (??? Research Fellow NUS Graphene Research Centre, Office S16-06-07 Singapore -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140313/8d1b5cb6/attachment.html
[Pw_forum] SOC didn't make difference in GaAs band structure
Dear all,
I'm trying to calculate GaAs band structure with
spin orbit coupling (SOC), but am sorry that I'm
relatively a novice about density functional theory.
I still don't get the right band structure of GaAs.
Could you please help me correct my mistakes?
The problem is that SOC didn't make difference
in the band structure plot of GaAs. As you see
in the attached ps files, "gaas_bands.ps" with SOC is
quite the same to the band structure plot without SOC.
I plotted those bands along L - Gamma - X path and
guess that the Fermi level is around 7.0 eV.
I did this band calculation using the attached input files
like the following.
$ pw.x < gaas.scf.david.in > gaas.scf.david.out
$ pw.x < gaas.bands.david.in > gaas.bands.david.out
$ bands.x < gaas.post.bands.in > gaas.post.bands.out
$ plotband.x < gaas.plotband.in > gaas.plotband.out
Probably I miss some important parameters to
deal with SOC, but I cannot figure it out from
the documents in the network. So I'd be grateful
if you tell me about my possible mistakes or
give me any advice.
with my best regards,
Masa
Masakatsu ITO
Green Nanoelectronics Collaborative Research Center
National Institute of Advanced Industrial Science and Technology
(AIST)
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&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='gaas',
pseudo_dir = '/home/mito/espresso-5.0.2/pseudo',
outdir='./temp'
/
&system
ibrav= 2, celldm(1) =10.6827, nat= 2, ntyp= 2,
ecutwfc =80.0,
noncolin = .true.,
lspinorb=.true.,
starting_magnetization(1)=0.0,
input_dft = 'PBE'
/
&electrons
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Ga 69.72 Ga.pbe-dn-kjpaw_psl.0.2.UPF
As 74.92 As.pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS {automatic}
6 6 6 1 1 1
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&control
calculation='bands'
pseudo_dir = '/home/mito/espresso-5.0.2/pseudo',
outdir='./temp',
prefix='gaas'
verbosity='high'
/
&system
ibrav= 2, celldm(1) =10.6827, nat= 2, ntyp= 2,
ecutwfc =80.0,
nbnd = 30,
noncolin = .true.,
lspinorb=.true.,
starting_magnetization(1)=0.0,
input_dft = 'PBE'
/
&electrons
diagonalization='david'
/
ATOMIC_SPECIES
Ga 69.72 Ga.pbe-dn-kjpaw_psl.0.2.UPF
As 74.92 As.pbe-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
K_POINTS
51
0.50 0.50 0.50 1.0
0.48 0.48 0.48 1.0
0.46 0.46 0.46 1.0
0.44 0.44 0.44 1.0
0.42 0.42 0.42 1.0
0.40 0.40 0.40 1.0
0.38 0.38 0.38 1.0
0.36 0.36 0.36 1.0
0.34 0.34 0.34 1.0
0.32 0.32 0.32 1.0
0.30 0.30 0.30 1.0
0.28 0.28 0.28 1.0
0.26 0.26 0.26 1.0
0.24 0.24 0.24 1.0
0.22 0.22 0.22 1.0
0.20 0.20 0.20 1.0
0.18 0.18 0.18 1.0
0.16 0.16 0.16 1.0
0.14 0.14 0.14 1.0
0.12 0.12 0.12 1.0
0.10 0.10 0.10 1.0
0.08 0.08 0.08 1.0
0.06 0.06 0.06 1.0
0.04 0.04 0.04 1.0
0.02 0.02 0.02 1.0
0.00 0.00 0.00 1.0
0.02 0.00 0.02 1.0
0.04 0.00 0.04 1.0
0.06 0.00 0.06 1.0
0.08 0.00 0.08 1.0
0.10 0.00 0.10 1.0
0.12 0.00 0.12 1.0
0.14 0.00 0.14 1.0
0.16 0.00 0.16 1.0
0.18 0.00 0.18 1.0
0.20 0.00 0.20 1.0
0.22 0.00 0.22 1.0
0.24 0.00 0.24 1.0
0.26 0.00 0.26 1.0
0.28 0.00 0.28 1.0
0.30 0.00 0.30 1.0
0.32 0.00 0.32 1.0
0.34 0.00 0.34 1.0
0.36 0.00 0.36 1.0
0.38 0.00 0.38 1.0
0.40 0.00 0.40 1.0
0.42 0.00 0.42 1.0
0.44 0.00 0.44 1.0
0.46 0.00 0.46 1.0
0.48 0.00 0.48 1.0
0.50 0.00 0.50 1.0
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Program
[Pw_forum] a2Fq2r files - electron-phonon coupling
Hello, I have a question about electron-phonon coupling in Quantum Espresso. When ph.x is run with electron-phonon coupling (la2F = .true.), it outputs a series of files a2Fq2r.* (* = 51-60). Could someone explain what exactly is contained in these files? Do they contain the electron-phonon coupling matrix elements? I did not find much information on this in the documentation. Thank you! Sridhar Purdue University -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140313/967b107f/attachment.html
[Pw_forum] Fw: Fermi Energy
On 03/13/2014 09:24 AM, mohammad moaddeli wrote: > > > On Wednesday, March 12, 2014 6:21 PM, mohammad moaddeli > wrote: > Dear all, > > There is about 2 eV difference between the Fermi energy in scf and > nscf calculations. > What does it mean exactly? just ignore the one from nscf: it is not computed correctly (this is fixed in the development version of pw.x) > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www-int.impmc.upmc.fr/~paulatto/ > 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140313/02a284e7/attachment.html
[Pw_forum] error in running band structure calculation in example01 under PW folder (QE version 5.0.2)
Dear Priya, Give the exact error message what you are getting after the run, which is quite easier to dig out the issue. Thanks & regards, Ajit IIT Madras On Wed, Mar 12, 2014 at 10:55 PM, priya shrivastava < priyashrivastava16 at gmail.com> wrote: > >* It runs scf for Si successfully but gives error in band structure > *>* calculation .Also I checked output files, for scf job is done > *>* completely but no output is there for Si.bands.david.out. > * > >run it manually, without redirecting output to a file > > Dear Sir, > > I commented the band structure calculation section in run_example and run it > manually and surprisingly it runs fine ,I found that that error comes in > redirecting output to file after performing band structure calculations,so my > question is why error is not coming when it redirects o/p after scf > calculation..I am sorry if that is a trivial query because i match the code > of scf part and band part and except some technical tags code is same ..and > how do i store output for band structure output by changing run_example .. > > > Regrads and Thanks > > Priya > > Research Scholar > > Indian Institute of Technology ,Bombay, India > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140313/9da593aa/attachment.html
[Pw_forum] relax structure question
Hi,
Yes they are equivalent.
No need to shift the k-mesh.
Regards,
__
Iyad Al-Qasir, PhD
Assistant Professor
Department of Nuclear Engineering
University of Sharjah
Sharjah, UAE
On Wed, Mar 12, 2014 at 6:09 PM, yelena wrote:
> Is
> ATOMIC_POSITIONS {crystal}
> -0.54104 -0.54104 0.002714087
> 0.6 -0.54104 0.002714087
> 0.87437 0.87437 0.002714087
> 0.6 0.87437 0.002714087
> -0.54104 0.6 0.002714087
> 0.87437 0.6 0.002714087
>
> equivalent to:
>
> 0.45896 0.45896 0.002714087
> 1.6 0.45896 0.002714087
> 1.87437 1.87437 0.002714087
> 1.6 1.87437 0.002714087
> 0.45896 1.6 0.002714087
> 1.87437 1.6 0.002714087
>
> Should my K points and q points grid be shifted now, like
>
> K_POINTS AUTOMATIC
> 16 16 1 1 1 0
>
>
>
> Thank you all for always being helpful.
> Best,
> J.
>
> On 12 Mar 2014 13:01, yelena wrote:
> > Hello everyone!
> > I have kind a silly question but I can't figure it out. So I
> > apologize
> > in advance, if I'm asking stupid things.
> > I have structure I want to relax and then do electron-phonon
> > calculation. But after relaxation I get negative coordinates and that
> > (I
> > think cause) some really small negative frequencies in elph
> > files...and
> > that leads to NaN lambda and Tc after lambda.x I tried same
> > coordinates
> > but larger q grid and same thing happens. When I remove negative
> > signs
> > from coordinates manually, negative frequencies do not appear and I
> > get
> > lambda and Tc and everything is ok (but of course, that's not correct
> > way to do it)
> > So is there any trick I could do to fix this problem? how not to get
> > minus sign for coordinates when performing relax scf?
> > Best regards,
> > Jelena Pesic,
> > PhD Student, Center for Solid State Physics and New Materials,
> > IPB Serbia
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] problem with relaxation and difference between SCF Fermi level and DOS Fermi level
Dear QE users 1. When I do vc-relax calculation to determine the pressure I get the desired pressure but in the last iteration I get a large jump in the pressure (after "begin final coordinate") sometimes in the order of 1000 kbar. Why is it happening and how can I fix it? 2. I notice that the Fermi level in the SCF file is not the same as the Fermi level in the DOS file. Why is that? Thank you very much Uri Argaman Ben-Gurion University Israel -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140313/a3f5ca88/attachment.html
[Pw_forum] Yet another question about graphene bandstructure
Dear Julia,
There is just one important kpoint you shoul always pay attention to.
I have searched in your .out scf file for the following kpoint:
?? k = 0.-0.5774 0. (? 9480 PWs)?? bands (ev):
?? -15.8238 -15.8238 -13.8119? -3.1950? -3.1950?? 7.4201?? 9.7195?? 9.7195
you can find the Dirac piont here. Bit I think there is an error with your
Fermi energy, because Fermi energy should be also the same as the two energies
in "red".
mohammad
On Tuesday, March 11, 2014 2:08 AM, jbobak wrote:
Hi Hadi,
Thank you so much for all the help!
Two quick questions, when you say the K-mesh is not dense enough do you
mean in the original SCF calculation (18x18x1) or do you mean I should
choose more points along the Gamma->K->M->Gamma path?
I have tried a variety of values for ecut (37, 47, 57, 67), but I have not
been specifying ecutrho -- why is the default value not appropriate in
this case? I thought 4 x ecut was ok for pseudopotentials that are not
ultrasoft.
Thank you again,
Julia
> Dear Julia,
>
> They are of course in the reciprocal space no matter you want them to be
> or not! If your K-mesh is dense enough (which is not in your current
> input) and along the right paths (Which still aren't:
> GAMMA-to-M-to-K-to-GAMMA), then there are some parameters you need to
> check such as smearing/K-points/ecut/ecutrho convergence.
>
> Your smearing looks high to me and your ecut is too much for a PAW pseudo
> potential that you are using. Also you need to specify ecutrho as well
> because the default value is used in the case of norm conserving one.
>
> HTH.
>
> Hadi.
>
> -Original Message-
> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
> Behalf Of jbobak
> Sent: 10 March 2014 18:14
> To: PWSCF Forum
> Subject: Re: [Pw_forum] Yet another question about graphene bandstructure
>
> Hi Hadi,
>
> Thank you for your quick response! I have tried that K-path also (I remain
> confused as to whether K-paths are in real or reciprocal space, so I tried
> both) with a similar result.
>
> Julia
>
>> Dear Julia,
>>
>> I guess your K-path is not entirely coincides with the high symmetry
>> points for graphene. Make sure you span the following routes with
>> enough
>> K:
>>
>> 0??? 0??? 0
>> 0.666??? 0.333??? 0
>> 0.5??? 0.5??? 0
>> 0??? 0??? 0
>>
>>
>> HTH,
>>
>> Hadi.
>> -Original Message-
>> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org]
>> On Behalf Of jbobak
>> Sent: 10 March 2014 17:04
>> To: pw_forum at pwscf.org
>> Subject: [Pw_forum] Yet another question about graphene bandstructure
>>
>> Hi all,
>> I've searched the forum for this question, but nobody seems to be
>> having quite the same issue, so I expect I'm doing something uniquely
>> stupid. I am trying to calculate the band structure of graphene (using
>> Espresso
>> 5.0.3) for practice before I use a more complicated system. I do an
>> SCF calculation with just the unit cell (2 atoms) with automatic
>> k-points 18
>> 18 1 0 0 0. Then I do a band structure calculation with k-points as
>> follows:
>>
>> K_POINTS {tbipa}
>> 7
>> 0.0 0.0 0.0 1
>> 0.28868 0.1 0.0 1
>> 0.57735 0.3 0.0 1
>> 0.43301 0.41666 0.0 1
>> 0.28868 0.5 0.0 1
>> 0.14435 0.25000 0.0 1
>> 0.0 0.0 0.0 1
>>
>> I then run bands.x, followed by plotband.x which I run interactively.
>> Everything works fine in that I get no errors, but the bandstructure
>> plot is wrong (see attached pdf). The bands should cross at the K
>> point. I think the problem has something to do with the k-points,
>> which is why I have reproduced them above, but I have also attached
>> the relevant input and output files. Could it be because the
>> high-symmetry k-points I selected are not present in the automatically
>> selected grid?
>>
>> Thank you so much for any help,
>> Julia Bobak
>>
>> Research Assistant
>> University of Victoria, Victoria, BC, CANADA
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> ___
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
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[Pw_forum] Fw: Fermi Energy
On Wednesday, March 12, 2014 6:21 PM, mohammad moaddeli wrote: Dear all, There is about 2 eV difference between the Fermi energy in scf and nscf calculations. What does it mean exactly? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140313/444da6bd/attachment.html
