[QE-users] Regarding supercell
Respected sir/madam, Referring a paper on calculation of energy with vacancy in CaO, I want to re-calculate the energy with the same number of atoms used in the paper. They have 36 atoms in their supercell, 3 x 3 x 2 monk horst pack grid. From this information, is it possible to know what could be the value of n, in n x n x n supercell and what could be the initial number of atomic positions defined? ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Energy calculation
Respected sir/madam, Referring a paper on calculation of energy with vacancy in CaO, I want to re-calculate the energy with the same number of atoms used in the paper. They have 36 atoms in their supercell, 3 x 3 x 2 monk horst pack grid. From this information, is it possible to know what could be the value of n, in n x n x n supercell and what could be the initial number of atomic positions defined? On Thu, Jan 16, 2020 at 11:58 AM Laurent Pizzagalli < laurent.pizzaga...@univ-poitiers.fr> wrote: > Well, maybe because in your first calculation you had two atoms, and 64 in > the second one.You should try to see if multiplying -107.10 by 64/2 > improve the comparison > > L. > > On 16/01/2020 06:23, Pooja Vyas wrote: > > Initially I had run my input script with ecut=100Ry and k-points= 11 11 11 > 1 1 1. At that time my energy was -107.10Ry. During this run, I had > specified only two atomic positions (Ca: 0 0 0, O: 0.5 0.5 0.5) > For the same system but with ecut=60Ry and k-points= 3 3 3 1 1 1 the > calculated energy was -3427.40Ry. During this run, I had specified 64 > atomic positions. > Why does total energy value vary so much? > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list > users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users > > > -- >,,, __, > /'^'\ |__| > ( o o ) | > --oOOO--(_)--OO|o-- > http://laurent.pizzagalli.free.fr/ > Tel +33 549 49 74 99 > --Fax +33 549 49 66 92 > Institut P' > Departement de Physique et de Mécanique des Matériaux > CNRS UPR 3346 > Université de Poitiers > SP2MI > TSA 41123 .oooO > 86073 Poitiers Cedex 9, FRANCE ( ) Oooo. > \ (( )--- > \_)) / >(_/ > > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] negative phonon frequencies for InAs in QE 6.5
Thanks Paolo. When I introduced small smearing( about 0.02eV) the issue is
resolved. The smearing is significantly smaller than the bandgap. So is
introducing smearing for semiconductors correct?
On Fri, Jan 17, 2020 at 12:32 PM Paolo Giannozzi
wrote:
> "Negative" actually means "imaginary". If "negative" frequencies appear in
> the three zero-frequency acoustic phonons at Gamma, and if they are small
> (no more than a few tens of cm-1), there is nothing to worry about:
> http://www.quantum-espresso.org/resources/faq/phonons#7.2
>
> Paolo
>
> On Thu, Jan 16, 2020 at 8:57 PM Sheikh Ziauddin Ahmed
> wrote:
>
>> Hello
>>
>> I am trying to compute the phonon frequencies ofI nAs. I am getting
>> negative frequencies near the gamma point. I also tried with epsil =.true.
>> But that does not change it. Here is the SCF and PH input I am using.
>>
>> Please give me some suggestions on what I can do to fix this problem.
>>
>> SCF:
>>
>> calculation='scf'
>> restart_mode='from_scratch',
>> prefix='test_i',
>> pseudo_dir = '/InAs_phonon',
>> outdir='./temp'
>> tstress = .true. ,
>> tprnfor = .true. ,
>> /
>>
>> ibrav=2, celldm(1) =11.4485, nat=2, ntyp=2,
>> ecutwfc = 50, ecutrho = 250
>> /
>>
>> conv_thr= 1.0e-9
>> mixing_beta = 0.7
>> mixing_mode = 'local-TF'
>> /
>> ATOMIC_SPECIES
>> In 114.818 In.pz-dn-kjpaw_psl.0.2.2.UPF
>> As 74.92 As.pz-n-kjpaw_psl.0.2.UPF
>> ATOMIC_POSITIONS {crystal}
>> In 0.0 0.0 0.0
>> As 0.25 0.25 0.25
>> K_POINTS automatic
>> 6 6 6 0 0 0
>>
>>
>> PH:
>>
>> tr2_ph=1d-14
>> prefix='test_i',
>> ldisp=.true.
>> !epsil=.true.
>> nq1=3, nq2=3, nq3=3
>> amass(1)=114.818
>> amass(2)=74.92
>> outdir='/scratch/sza9wz/'
>> fildyn = 'test_i-3.dyn'
>> /
>>
>> Regards,
>> Sheikh Ahmed
>> University of Virginia
>> --
>> *Sheikh Ziauddin Ahmed *
>> PhD Candidate
>> Charles L. Brown Department of Electrical and Computer Engineering
>> University of Virginia
>> Email:sza9wz*@virginia.edu*
>> LinkedIn: https://www.linkedin.com/in/sheikh-ziauddin-ahmed
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
*Sheikh Ziauddin Ahmed *
PhD Candidate
Charles L. Brown Department of Electrical and Computer Engineering
University of Virginia
Email:sza9wz*@virginia.edu*
LinkedIn: https://www.linkedin.com/in/sheikh-ziauddin-ahmed
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] negative phonon frequencies for InAs in QE 6.5
"Negative" actually means "imaginary". If "negative" frequencies appear in
the three zero-frequency acoustic phonons at Gamma, and if they are small
(no more than a few tens of cm-1), there is nothing to worry about:
http://www.quantum-espresso.org/resources/faq/phonons#7.2
Paolo
On Thu, Jan 16, 2020 at 8:57 PM Sheikh Ziauddin Ahmed
wrote:
> Hello
>
> I am trying to compute the phonon frequencies ofI nAs. I am getting
> negative frequencies near the gamma point. I also tried with epsil =.true.
> But that does not change it. Here is the SCF and PH input I am using.
>
> Please give me some suggestions on what I can do to fix this problem.
>
> SCF:
>
> calculation='scf'
> restart_mode='from_scratch',
> prefix='test_i',
> pseudo_dir = '/InAs_phonon',
> outdir='./temp'
> tstress = .true. ,
> tprnfor = .true. ,
> /
>
> ibrav=2, celldm(1) =11.4485, nat=2, ntyp=2,
> ecutwfc = 50, ecutrho = 250
> /
>
> conv_thr= 1.0e-9
> mixing_beta = 0.7
> mixing_mode = 'local-TF'
> /
> ATOMIC_SPECIES
> In 114.818 In.pz-dn-kjpaw_psl.0.2.2.UPF
> As 74.92 As.pz-n-kjpaw_psl.0.2.UPF
> ATOMIC_POSITIONS {crystal}
> In 0.0 0.0 0.0
> As 0.25 0.25 0.25
> K_POINTS automatic
> 6 6 6 0 0 0
>
>
> PH:
>
> tr2_ph=1d-14
> prefix='test_i',
> ldisp=.true.
> !epsil=.true.
> nq1=3, nq2=3, nq3=3
> amass(1)=114.818
> amass(2)=74.92
> outdir='/scratch/sza9wz/'
> fildyn = 'test_i-3.dyn'
> /
>
> Regards,
> Sheikh Ahmed
> University of Virginia
> --
> *Sheikh Ziauddin Ahmed *
> PhD Candidate
> Charles L. Brown Department of Electrical and Computer Engineering
> University of Virginia
> Email:sza9wz*@virginia.edu*
> LinkedIn: https://www.linkedin.com/in/sheikh-ziauddin-ahmed
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Possible bug in QE6.5 when calculating DOS using mGGA functions
Dear Muhammad, the first of the two issues should have been fixed in one of the recent commits in the develop branch of QE on GitLab repository, together with a factor 2 correction on the libxc-gga functionals. Please try your DOS calculation by downloading the latest develop version. Best regards, Fabrizio ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] How to use SCAN functional
Dear Valentina, Maybe you can find some useful information in a previous thread on rvv10+scan calculations at https://lists.quantum-espresso.org/pipermail/users/2019-June/042912.html Regards, Claudio On Fri, Jan 17, 2020 at 11:23 AM Valentina Cantatore wrote: > Dear Quantum Espresso people, > > > > For some reasons I would like to start calculation using SCAN functional > on Hg Cuprates. > > Can someone give me a hint on where to start, which libraries to use and, > mostly, if it is possible to run such calculations? > > > > Thank you very much for your support. > > > > Best regards, > > Valentina Cantatore > > Chalmers University of Technology, Göteborg, Sweden > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- *Claudio A. Perottoni* Universidade de Caxias do Sul 95070-560 Caxias do Sul - RS - Brazil http://www.researcherid.com/rid/B-8409-2008 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] (no subject)
For versions previous to 6.5: run the appropriate executable generate_*_kernel_table.x, move the file it produces where pseudopotentials are For version 6.5, there is no need to do anything Paolo On Thu, Jan 16, 2020 at 2:54 AM 角野 樹 wrote: > Can you tell me the steps to create the interaction kernel file needed to > apply vdW-DF? > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] How to use SCAN functional
Dear Quantum Espresso people, For some reasons I would like to start calculation using SCAN functional on Hg Cuprates. Can someone give me a hint on where to start, which libraries to use and, mostly, if it is possible to run such calculations? Thank you very much for your support. Best regards, Valentina Cantatore Chalmers University of Technology, Göteborg, Sweden ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
