[QE-users] users Digest, Vol 147, Issue 13
Mayuri Bora
mayu219 at tezu.ernet.in
Mon Oct 14 06:41:28 CEST 2019
Hi all
How to calculate spin density distribution using QE?
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> Today's Topics:
>
> 1. qi in turbo_eels (Masum Alihosseini)
> 2. Fwd: a weird problem to run pw.x in QE6.4.1 (???)
> 3. Dissociation energy of vacancies in solids (mehrdad zamzamian)
> 4. Re: What Is Estimated SCF Accuracy (Stefano de Gironcoli)
> 5. Re: Fwd: a weird problem to run pw.x in QE6.4.1 (Hari Paudyal)
> 6. NV0 Center - Absolute Magnetization (Brendan Smith)
> 7. Re: Fwd: a weird problem to run pw.x in QE6.4.1
> (Mohammad Moaddeli)
> 8. Re: Fwd: a weird problem to run pw.x in QE6.4.1 (Paolo Giannozzi)
> 9. low band gap for heavy element containing compound
> (Maxim Arsentev)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 11 Oct 2019 14:34:00 -0700
> From: Masum Alihosseini <masumalihosseini at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] qi in turbo_eels
> Message-ID:
> <CAGPor6poBhUQBM8u7pFC-3BsZm8HiTPaAJ2KOG_E6MbJi5G8EQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi
>
> I am confusing about choosing qi in turbo_eels. As I read the input
> manual, qi means 2pi/a0 but in the examples (14 to 18) qi has
> different value that I cant understand how to write it.
>
> What should I do?
>
> Best regards
>
> Masume Alihosseini
>
> University of Zanjan
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> ------------------------------
>
> Message: 2
> Date: Sat, 12 Oct 2019 14:58:33 -0500
> From: ??? <wanghongwei0730 at gmail.com>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] Fwd: a weird problem to run pw.x in QE6.4.1
> Message-ID:
> <CAOW4LcCiMTXihpdtD21n-wQOXqKMjLZEQDSayFA0DNpqSxyEgQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear quantum-espresso developers and users?
>
> I encounter a weird problem to run QE6.4.1 recently.
> I compile it with intel parallel studio 2017 and openmpi3.10.
> I could install QE6.4.1 without any problems, but it crashes
> immediately when I start parallel computing with pw.x.
> The pw.x module does not perform electronic iteration, and
> only reports error message " Primary job terminated normally, but 1
> process
> returned a non-zero exit code. Per user-direction, the job has been
> aborted."
> I have tried to adjust math libraries and compilers many times, but the
> same
> problem fails to be solved. The attachments are my input and output files
> as
> well as the make.inc file. I really appreciate it if you could help me
> solve this
> problem.
>
> Best Regards
>
> Hongwei
>
> Postdoctoral fellow
> Department of Electrical & Computer Engineering,
> University of Minnesota, Keller Hall, Minneapolis, MN 55455, USA
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> ------------------------------
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> Message: 3
> Date: Sat, 12 Oct 2019 23:35:05 +0330
> From: mehrdad zamzamian <mehrdad.zamzamian at gmail.com>
> To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
> Subject: [QE-users] Dissociation energy of vacancies in solids
> Message-ID:
> <CABt7jF=4RYVuAOmHmd61jwYzT0aeCeCSVyPn7KXL0_awTi0bjQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> With regard to QE users
> what is the best way to calculate the dissociation energy of vacancies in
> metals using QE? Is it correct to calculate like this:
> E(dis)=E(metals with 3 vacancies in a cluster)- E( metals with 2 vacancies
> in a cluster)-E(one isolated vacancy)
> or this is a correct formulation:
> E(dis)=E(metals with 3 vacancies in a cluster)- E( metals with 2
> vacancies in a cluster and one vacancy in one unit cell farther than
> them).
> I know that my question is not a QE problem but i appreciate if it will
> be
> answered.
> S.M.Zamzamian
> Sharif University of Technology
> Tehran
> Iran
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> ------------------------------
>
> Message: 4
> Date: Sat, 12 Oct 2019 23:24:20 +0200
> From: Stefano de Gironcoli <degironc at sissa.it>
> To: users at lists.quantum-espresso.org
> Subject: Re: [QE-users] What Is Estimated SCF Accuracy
> Message-ID: <c5c57372-2bb6-1996-48e2-362ee1945303 at sissa.it>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> Dear Ben,
>
> what is the E - E' difference you are referring to ?
>
> Is it the difference between the two estimates of the energy ("total
> energy" and "Harris-Foulkes estimate") ?
>
> If so, the first is the expression of the TE from the variational
> principle and is an upper bound to the scf result (not exactly but it
> approaches to it as self consistency gets better), the second is a
> different expression proposed by Harris & Foulkes which is also
> stationary at scf... I don't remember if it is also variational from
> above or just stationary...
>
> anyhow they converge to the same value but are different and their
> difference can give an idea of how far one is from the scf results but
> is not a precise measure of it.
>
> stefano
>
> On 11/10/19 19:01, Ben Comer wrote:
>>
>> Stefano,
>>
>> Thanks for the details, I think we have the definitions sorted out.
>> But why is the E - E' from the output file not approximately equal to
>> the estimated SCF accuracy? It seemed there is always some
>> multiplicative factor difference between 1-20.
>>
>> On 9/28/19 12:51 PM, Stefano de Gironcoli wrote:
>>>
>>> Dear Ben,
>>>
>>> I think you are right on both accounts... thanks for pointing out the
>>> problem in eq A7
>>>
>>> the equation in reciprocal space equivalent to? A6 and correctly
>>> coded in PW/src/scf_mod.f90 in function rho_ddot (lines ~450 - 490 )
>>>
>>> 0.5 4pi e^2 Omega \sum |Delta_rho|^2/|G|^2
>>>
>>> it has the correct dimensions of ? ?? e^2 x [length^-1]
>>>
>>> so A7 should be multiplied by Omega^2/2 to make it correct.
>>>
>>>
>>> The root of the equivalence between A6 and the (corected) A7 is that
>>>
>>> \int exp(+iGr) 1/|r| d3r = 4pi/|G|^2;? rho(r) = \sum_G exp(+iGr)
>>> rho(G); and
>>>
>>> \int exp(+i(G-G')r) d3r = Omega delta(G,G')
>>>
>>> where in the last term the integral is done over the unit cell
>>> because we are looking for a "per cell" quantity.
>>>
>>>
>>> best regards
>>>
>>> stefano
>>>
>>>
>>> On 27/09/19 21:04, Ben Comer wrote:
>>>>
>>>> I figured the code had to be correct, and are equations A.6 and A.7
>>>> equivalent? It's not trivially obvious that they would be equal as
>>>> one is an integral in real space whereas the other is an integral in
>>>> reciprocal space. If they are the same it looks like A.7 might be
>>>> missing the volume factor and a factor of 1/2.
>>>>
>>>> On 9/27/19 2:28 AM, Paolo Giannozzi wrote:
>>>>> The code is correct. Eq.A7 likely assumes that rho(G)=\int rho(r)
>>>>> exp(-iGr)dr, instead of the more usual definition rho(G)=(1/Omega)
>>>>> \int rho(r) exp(-iGr)dr
>>>>>
>>>>> Paolo
>>>>>
>>>>> On Thu, Sep 26, 2019 at 11:53 PM Ben Comer <bcomer3 at gatech.edu
>>>>> <mailto:bcomer3 at gatech.edu>> wrote:
>>>>>
>>>>> Dr. Giannozzi,
>>>>>
>>>>> Per the conversation, I read through the rho_ddot function. In
>>>>> line 490 of scf_mod.f90 it appears that the volume, omega, is
>>>>> being multiplied rather than divided as it is in equation A.7
>>>>> I'm concerned that one of the versions of these equations may
>>>>> be incorrect. please let me know if I am under a misapprehension.
>>>>>
>>>>> https://github.com/QEF/q-e/blob/master/PW/src/scf_mod.f90#L490
>>>>>
>>>>> On 9/26/19 3:57 PM, Paolo Giannozzi wrote:
>>>>>> On Thu, Sep 26, 2019 at 9:44 PM Ben Comer <bcomer3 at gatech.edu
>>>>>> <mailto:bcomer3 at gatech.edu>> wrote:
>>>>>>
>>>>>> Just a quick follow up, the text seems to imply that A7 is
>>>>>> used rather than A6. do you know where this is defined in
>>>>>> the source code?
>>>>>>
>>>>>> Variable dr2 in PW/src/mix_tho.f90, routine rho_ddot in
>>>>>> PW/src/scf_mix.f90
>>>>>>
>>>>>> Paolo
>>>>>>
>>>>>> On 9/26/19 10:57 AM, Paolo Giannozzi wrote:
>>>>>>> If I remember correctly: Eq.A6 of J.Phys.: Condens.
>>>>>>> Matter 21, 395502 (2009)
>>>>>>>
>>>>>>> Paolo
>>>>>>>
>>>>>>> On Thu, Sep 26, 2019 at 4:52 PM Ben Comer
>>>>>>> <bcomer3 at gatech.edu <mailto:bcomer3 at gatech.edu>> wrote:
>>>>>>>
>>>>>>> Hello,
>>>>>>>
>>>>>>> I'm trying to understand what exactly estimated SCF
>>>>>>> accuracy is. Does
>>>>>>> anyone know where I can find a formal definition of
>>>>>>> what it is and how
>>>>>>> it is being calculated? The structure of the output
>>>>>>> file implies that it
>>>>>>> is related to the Harris-Foulkes and the total
>>>>>>> energy, but it is clearly
>>>>>>> not the trivial difference between these two
>>>>>>> quantities.
>>>>>>>
>>>>>>> Thanks in advance,
>>>>>>> Ben Comer
>>>>>>> Georgia Tech
>>>>>>>
>>>>>>> _______________________________________________
>>>>>>> Quantum ESPRESSO is supported by MaX
>>>>>>> (www.max-centre.eu/quantum-espresso
>>>>>>> <http://www.max-centre.eu/quantum-espresso>)
>>>>>>> users mailing list users at lists.quantum-espresso.org
>>>>>>> <mailto:users at 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
>>>>>>> <http://www.max-centre.eu/quantum-espresso>)
>>>>>>> users mailing listusers at lists.quantum-espresso.org
>>>>>>> <mailto:users at lists.quantum-espresso.org>
>>>>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>>>> _______________________________________________
>>>>>> Quantum ESPRESSO is supported by MaX
>>>>>> (www.max-centre.eu/quantum-espresso
>>>>>> <http://www.max-centre.eu/quantum-espresso>)
>>>>>> users mailing list users at lists.quantum-espresso.org
>>>>>> <mailto:users at 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
>>>>>> <http://www.max-centre.eu/quantum-espresso>)
>>>>>> users mailing listusers at lists.quantum-espresso.org
>>>>>> <mailto:users at 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 listusers at 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 listusers at 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 at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
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> ------------------------------
>
> Message: 5
> Date: Sat, 12 Oct 2019 19:05:28 -0400
> From: Hari Paudyal <hpaudya1 at binghamton.edu>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Fwd: a weird problem to run pw.x in QE6.4.1
> Message-ID:
> <CAFuJS7UHiv6av6LSTS1Y70MNX3rBiKr0+2yHumfnucnr69FnFA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi,
>
> I am not sure if this is the case you are having.
> https://lists.quantum-espresso.org/pipermail/users/2019-March/042439.html
>
> Best,
> Hari Paudyal
>
> On Sat, Oct 12, 2019 at 4:00 PM ??? <wanghongwei0730 at gmail.com> wrote:
>
>> Dear quantum-espresso developers and users?
>>
>> I encounter a weird problem to run QE6.4.1 recently.
>> I compile it with intel parallel studio 2017 and openmpi3.10.
>> I could install QE6.4.1 without any problems, but it crashes
>> immediately when I start parallel computing with pw.x.
>> The pw.x module does not perform electronic iteration, and
>> only reports error message " Primary job terminated normally, but 1
>> process returned a non-zero exit code. Per user-direction, the job has
>> been
>> aborted."
>> I have tried to adjust math libraries and compilers many times, but the
>> same
>> problem fails to be solved. The attachments are my input and output
>> files
>> as
>> well as the make.inc file. I really appreciate it if you could help me
>> solve this
>> problem.
>>
>> Best Regards
>>
>> Hongwei
>>
>> Postdoctoral fellow
>> Department of Electrical & Computer Engineering,
>> University of Minnesota, Keller Hall, Minneapolis, MN 55455, USA
>>
>>
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX
>> (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
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> ------------------------------
>
> Message: 6
> Date: Sat, 12 Oct 2019 22:02:02 -0400
> From: Brendan Smith <bsmith24 at buffalo.edu>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] NV0 Center - Absolute Magnetization
> Message-ID:
> <CAOnTLZSG966Vg9hSeODBinjpBzSW5s-2fhSzpbEP-yvXxYaFDw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Hi QE Experts,
>
> Please know that before sending this question, I have done my best to
> extensively read the existing body of past forum messages and other QE
> related learning materials.
>
> I am currently studying NV centers in bulk diamond, and I have a question
> regarding a single NV0 (charge neutral) center I have made in a 3x3x3
> (216)
> atom supercell of bulk diamond. In this system, we have an odd number of
> electrons, leaving a single lone electron (spin-up in this case).
> Therefore, I expect that my total magnetization should be 1.0 Bohr
> mag/cell, and I see this consistently in my QE outputs. I am comfortable
> in
> thinking that my system is ferromagnetic, based on my deductions from
> reading the literature. However, I have some discrepancy when it comes to
> the absolute magnetization, and it is here where my question lies.
>
> When I fix the total magnetization to be = 1.0 Bohr mag/cell, and use a
> fixed occupations scheme, the absolute magnetization for some reason
> converges to a value of 2.11 Bohr mag/cell. I find this to be strange,
> since it should be around the value of the total magnetization, which is 1
> .0 Bohr mag/cell. What this tells me is that for some reason, perhaps I am
> converging to some anti-ferromagnetic solution. Then again, I don't know
> if
> this is even possible given that I am using fixed occupations.
>
> Next, when I use occupations = "smearing", ("cold") and set only a guess
> starting magnetization (do not fix total magnetization), I find that I
> actually get a value for BOTH the total and absolute magnetization to be
> around 1.0 Bohr mag/cell, which is more or less what I expect to see,
> given
> that I believe that my system is rightfully a simple ferromagnetic system.
>
> So my question is, what the heck is going on in the case of fixed
> occupations? why am I converging to solution in which the total
> magnetization is 1.0 Bohr mag/cell, and the absolute magnetization is 2.11
> Bohr mag/cell? Is there any apparent misunderstanding I may be having in
> my
> analysis? I seek your expertise in this regard.
>
> I have attached my PWscf input and output files. The output file that was
> used with smearing is labeled "x0.scf_smear.out", and the output file in
> which fixed occupations were used along with setting tot_magnetization is
> labeled "x0.scf_fixed.out". The input file is labeled "x0.scf.in". To run
> the calculations with the fixed occupations, I just comment out the
> smearing part and uncomment the tot_magnetization line.
>
> Thank you for your time in reading my email. I look forward to any
> suggestions.
>
> Best,
> Brendan A. Smith
> Ph.D candidate at the State University of New York at Buffalo
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> ------------------------------
>
> Message: 7
> Date: Sun, 13 Oct 2019 10:42:19 +0330
> From: Mohammad Moaddeli <mohammad.moaddeli at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Fwd: a weird problem to run pw.x in QE6.4.1
> Message-ID:
> <CANfJyHTxA0guJ3ZDX+hiECC9RE_CgFMr5JLM9c+oCyq9CqJ95Q at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear Hongwei,
>
> If you are compiling QE with intel parallel studio, you can also use:
> MPIF90=mpiifort and do not use openmpi.
>
> In my opinion, the problem you mentioned is because of the therm "nstep =
> 0" in the input file,
>
>
> Best,
>
> Mohammad
> Shiraz University
>
> On Sat, Oct 12, 2019 at 11:29 PM ??? <wanghongwei0730 at gmail.com> wrote:
>
>> Dear quantum-espresso developers and users?
>>
>> I encounter a weird problem to run QE6.4.1 recently.
>> I compile it with intel parallel studio 2017 and openmpi3.10.
>> I could install QE6.4.1 without any problems, but it crashes
>> immediately when I start parallel computing with pw.x.
>> The pw.x module does not perform electronic iteration, and
>> only reports error message " Primary job terminated normally, but 1
>> process returned a non-zero exit code. Per user-direction, the job has
>> been
>> aborted."
>> I have tried to adjust math libraries and compilers many times, but the
>> same
>> problem fails to be solved. The attachments are my input and output
>> files
>> as
>> well as the make.inc file. I really appreciate it if you could help me
>> solve this
>> problem.
>>
>> Best Regards
>>
>> Hongwei
>>
>> Postdoctoral fellow
>> Department of Electrical & Computer Engineering,
>> University of Minnesota, Keller Hall, Minneapolis, MN 55455, USA
>>
>>
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX
>> (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
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> ------------------------------
>
> Message: 8
> Date: Sun, 13 Oct 2019 09:39:05 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> Subject: Re: [QE-users] Fwd: a weird problem to run pw.x in QE6.4.1
> Message-ID:
> <CAPMgbCuGiB2h6hevxzr2P+BiFpE2N=oyLPEfA8TCs9T-2nwoNg at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> On Sun, Oct 13, 2019 at 9:13 AM Mohammad Moaddeli <
> mohammad.moaddeli at gmail.com> wrote:
>
> In my opinion, the problem you mentioned is because of the term "nstep =
> 0"
>> in the input file,
>>
>
> exactly so.
>
> Paolo
>
>
>>
>>
>> Best,
>>
>> Mohammad
>> Shiraz University
>>
>> On Sat, Oct 12, 2019 at 11:29 PM ??? <wanghongwei0730 at gmail.com> wrote:
>>
>>> Dear quantum-espresso developers and users?
>>>
>>> I encounter a weird problem to run QE6.4.1 recently.
>>> I compile it with intel parallel studio 2017 and openmpi3.10.
>>> I could install QE6.4.1 without any problems, but it crashes
>>> immediately when I start parallel computing with pw.x.
>>> The pw.x module does not perform electronic iteration, and
>>> only reports error message " Primary job terminated normally, but 1
>>> process returned a non-zero exit code. Per user-direction, the job has
>>> been
>>> aborted."
>>> I have tried to adjust math libraries and compilers many times, but the
>>> same
>>> problem fails to be solved. The attachments are my input and output
>>> files
>>> as
>>> well as the make.inc file. I really appreciate it if you could help me
>>> solve this
>>> problem.
>>>
>>> Best Regards
>>>
>>> Hongwei
>>>
>>> Postdoctoral fellow
>>> Department of Electrical & Computer Engineering,
>>> University of Minnesota, Keller Hall, Minneapolis, MN 55455, USA
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> _______________________________________________
>>> Quantum ESPRESSO is supported by MaX
>>> (www.max-centre.eu/quantum-espresso)
>>> users mailing list users at 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 at 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
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>
> ------------------------------
>
> Message: 9
> Date: Sun, 13 Oct 2019 00:58:59 +0400
> From: Maxim Arsentev <arsentev at isc.nw.ru>
> To: users at lists.quantum-espresso.org
> Subject: [QE-users] low band gap for heavy element containing compound
> Message-ID: <18c7f33c-639b-0cba-33fa-e66599087555 at isc.nw.ru>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> DearQuantum ESPRESSOusersand developers,
>
> When running this input I have band gap ~3.9 eV, which is much lower
> than experimental one (5.9 eV):
>
> Thank you
>
> Maxim Arsent'ev, Ph.D. (Chemistry)
> Laboratory of research of nanostructures
> Institute of Silicate Chemistry of RAS
>
> ?&control
> ??? prefix='TiS3',
> ??? calculation = 'scf',
> ??? restart_mode = 'from_scratch'
> ??? outdir??????? = '/home/mxm2/Documents/internal_and_full_opt/temp'
> ??? pseudo_dir??? = '/home/mxm2/Documents/internal_and_full_opt/temp'
> ??? !forc_conv_thr = 1.0d-3 ,
> ??? !forc_conv_thr = 1.0d-2 ,
> ??? nstep = 99,
> ??? etot_conv_thr = 1.0d-4 ,
> ??? !etot_conv_thr = 2.0d-10 ,
> ?/
> ?&system
> ??? ibrav=? 0, nat=? 160, ntyp= 4,
> ??? celldm(1)=1.889726,
> ??? ecutwfc = 39.0, ecutrho = 300,
> ??? occupations ='smearing', smearing ='gaussian',
> ??? degauss=0.02,
> ??? !input_dft = 'vdW-DF',
> ?/
> ?&electrons
> ??? conv_thr = 1e-6,
> ??? mixing_beta=0.3,
> ??? electron_maxstep=500
> ?/
> ATOMIC_SPECIES
> ? Ba? 137.3270? Ba.pbe-spn-rrkjus_psl.0.2.3.UPF
> ? Sr? 87.6200? Sr.pbe-spn-rrkjus_psl.0.2.3.UPF
> ?? O? 15.9994?? O.pbe-n-rrkjus_psl.0.1.UPF
> ?? B? 10.8110?? B.pbe-n-rrkjus_psl.0.1.UPF
> ATOMIC_POSITIONS crystal
> Ba?????? 0.964420000???? 0.122850000???? 0.096370000
> Ba?????? 0.035580000???? 0.877150000???? 0.903630000
> Ba?????? 0.035580000???? 0.122850000???? 0.403630000
> Ba?????? 0.964420000???? 0.877150000???? 0.596370000
> Ba?????? 0.464420000???? 0.622850000???? 0.096370000
> Ba?????? 0.535580000???? 0.377150000???? 0.903630000
> Ba?????? 0.535580000???? 0.622850000???? 0.403630000
> Ba?????? 0.464420000???? 0.377150000???? 0.596370000
> Ba?????? 0.144550000???? 0.434770000???? 0.096880000
> Ba?????? 0.855450000???? 0.565230000???? 0.903120000
> Ba?????? 0.855450000???? 0.434770000???? 0.403120000
> Ba?????? 0.144550000???? 0.565230000???? 0.596880000
> Ba?????? 0.644550000???? 0.934770000???? 0.096880000
> Ba?????? 0.355450000???? 0.065230000???? 0.903120000
> Ba?????? 0.355450000???? 0.934770000???? 0.403120000
> Ba?????? 0.644550000???? 0.065230000???? 0.596880000
> Sr?????? 0.780500000???? 0.417580000???? 0.109420000
> Sr?????? 0.219500000???? 0.582420000???? 0.890580000
> Sr?????? 0.219500000???? 0.417580000???? 0.390580000
> Sr?????? 0.780500000???? 0.582420000???? 0.609420000
> Sr?????? 0.280500000???? 0.917580000???? 0.109420000
> Sr?????? 0.719500000???? 0.082420000???? 0.890580000
> Sr?????? 0.719500000???? 0.917580000???? 0.390580000
> Sr?????? 0.280500000???? 0.082420000???? 0.609420000
> Sr?????? 0.053000000???? 0.246420000???? 0.890770000
> Sr?????? 0.947000000???? 0.753580000???? 0.109230000
> Sr?????? 0.947000000???? 0.246420000???? 0.609230000
> Sr?????? 0.053000000???? 0.753580000???? 0.390770000
> Sr?????? 0.553000000???? 0.746420000???? 0.890770000
> Sr?????? 0.447000000???? 0.253580000???? 0.109230000
> Sr?????? 0.447000000???? 0.746420000???? 0.609230000
> Sr?????? 0.553000000???? 0.253580000???? 0.390770000
> Sr?????? 0.743200000???? 0.185090000???? 0.249030000
> Sr?????? 0.256800000???? 0.814910000???? 0.750970000
> Sr?????? 0.256800000???? 0.185090000???? 0.250970000
> Sr?????? 0.743200000???? 0.814910000???? 0.749030000
> Sr?????? 0.243200000???? 0.685090000???? 0.249030000
> Sr?????? 0.756800000???? 0.314910000???? 0.750970000
> Sr?????? 0.756800000???? 0.685090000???? 0.250970000
> Sr?????? 0.243200000???? 0.314910000???? 0.749030000
> ?O?????? 0.930400000???? 0.365200000???? 1.024600000
> ?O?????? 0.069600000???? 0.634800000??? -0.024600000
> ?O?????? 0.069600000???? 0.365200000???? 0.475400000
> ?O?????? 0.930400000???? 0.634800000???? 0.524600000
> ?O?????? 0.430400000???? 0.865200000???? 1.024600000
> ?O?????? 0.569600000???? 0.134800000??? -0.024600000
> ?O?????? 0.569600000???? 0.865200000???? 0.475400000
> ?O?????? 0.430400000???? 0.134800000???? 0.524600000
> ?O?????? 0.869100000???? 0.217500000???? 0.924400000
> ?O?????? 0.130900000???? 0.782500000???? 0.075600000
> ?O?????? 0.130900000???? 0.217500000???? 0.575600000
> ?O?????? 0.869100000???? 0.782500000???? 0.424400000
> ?O?????? 0.369100000???? 0.717500000???? 0.924400000
> ?O?????? 0.630900000???? 0.282500000???? 0.075600000
> ?O?????? 0.630900000???? 0.717500000???? 0.575600000
> ?O?????? 0.369100000???? 0.282500000???? 0.424400000
> ?O?????? 0.872600000???? 0.935200000???? 1.014300000
> ?O?????? 0.127400000???? 0.064800000??? -0.014300000
> ?O?????? 0.127400000???? 0.935200000???? 0.485700000
> ?O?????? 0.872600000???? 0.064800000???? 0.514300000
> ?O?????? 0.372600000???? 0.435200000???? 1.014300000
> ?O?????? 0.627400000???? 0.564800000??? -0.014300000
> ?O?????? 0.627400000???? 0.435200000???? 0.485700000
> ?O?????? 0.372600000???? 0.564800000???? 0.514300000
> ?O?????? 0.845500000???? 0.776700000???? 0.926500000
> ?O?????? 0.154500000???? 0.223300000???? 0.073500000
> ?O?????? 0.154500000???? 0.776700000???? 0.573500000
> ?O?????? 0.845500000???? 0.223300000???? 0.426500000
> ?O?????? 0.345500000???? 0.276700000???? 0.926500000
> ?O?????? 0.654500000???? 0.723300000???? 0.073500000
> ?O?????? 0.654500000???? 0.276700000???? 0.573500000
> ?O?????? 0.345500000???? 0.723300000???? 0.426500000
> ?O?????? 1.135100000???? 0.156500000???? 0.778500000
> ?O?????? 0.864900000???? 0.843500000???? 0.221500000
> ?O?????? 0.864900000???? 0.156500000???? 0.721500000
> ?O?????? 1.135100000???? 0.843500000???? 0.278500000
> ?O?????? 0.635100000???? 0.656500000???? 0.778500000
> ?O?????? 0.364900000???? 0.343500000???? 0.221500000
> ?O?????? 0.364900000???? 0.656500000???? 0.721500000
> ?O?????? 0.635100000???? 0.343500000???? 0.278500000
> ?O?????? 0.753800000???? 0.372000000???? 0.920700000
> ?O?????? 0.246200000???? 0.628000000???? 0.079300000
> ?O?????? 0.246200000???? 0.372000000???? 0.579300000
> ?O?????? 0.753800000???? 0.628000000???? 0.420700000
> ?O?????? 0.253800000???? 0.872000000???? 0.920700000
> ?O?????? 0.746200000???? 0.128000000???? 0.079300000
> ?O?????? 0.746200000???? 0.872000000???? 0.579300000
> ?O?????? 0.253800000???? 0.128000000???? 0.420700000
> ?O?????? 1.161900000??? -0.009100000???? 0.713200000
> ?O?????? 0.838100000???? 1.009100000???? 0.286800000
> ?O?????? 0.838100000??? -0.009100000???? 0.786800000
> ?O?????? 1.161900000???? 1.009100000???? 0.213200000
> ?O?????? 0.661900000???? 0.490900000???? 0.713200000
> ?O?????? 0.338100000???? 0.509100000???? 0.286800000
> ?O?????? 0.338100000???? 0.490900000???? 0.786800000
> ?O?????? 0.661900000???? 0.509100000???? 0.213200000
> ?O?????? 0.562100000???? 1.096400000???? 0.203300000
> ?O?????? 0.437900000??? -0.096400000???? 0.796700000
> ?O?????? 0.437900000???? 1.096400000???? 0.296700000
> ?O?????? 0.562100000??? -0.096400000???? 0.703300000
> ?O?????? 0.062100000???? 0.596400000???? 0.203300000
> ?O?????? 0.937900000???? 0.403600000???? 0.796700000
> ?O????? -0.062100000???? 0.596400000???? 0.296700000
> ?O?????? 1.062100000???? 0.403600000???? 0.703300000
> ?O?????? 0.689500000???? 0.892900000???? 0.919000000
> ?O?????? 0.310500000???? 0.107100000???? 0.081000000
> ?O?????? 0.310500000???? 0.892900000???? 0.581000000
> ?O?????? 0.689500000???? 0.107100000???? 0.419000000
> ?O?????? 0.189500000???? 0.392900000???? 0.919000000
> ?O?????? 0.810500000???? 0.607100000???? 0.081000000
> ?O?????? 0.810500000???? 0.392900000???? 0.581000000
> ?O?????? 0.189500000???? 0.607100000???? 0.419000000
> ?O?????? 1.000000000???? 0.018000000???? 0.750000000
> ?O?????? 1.000000000???? 0.982000000???? 0.250000000
> ?O?????? 0.500000000???? 0.518000000???? 0.750000000
> ?O?????? 0.500000000???? 0.482000000???? 0.250000000
> ?O????? -0.096000000???? 0.281000000???? 0.230200000
> ?O?????? 1.096000000???? 0.719000000???? 0.769800000
> ?O?????? 0.096000000???? 0.281000000???? 0.269800000
> ?O?????? 0.904000000???? 0.719000000???? 0.730200000
> ?O?????? 0.404000000???? 0.781000000???? 0.230200000
> ?O?????? 0.596000000???? 0.219000000???? 0.769800000
> ?O?????? 0.596000000???? 0.781000000???? 0.269800000
> ?O?????? 0.404000000???? 0.219000000???? 0.730200000
> ?O?????? 0.046000000???? 0.440000000???? 0.250000000
> ?O?????? 0.954000000???? 0.560000000???? 0.750000000
> ?O?????? 0.546000000???? 0.940000000???? 0.250000000
> ?O?????? 0.454000000???? 0.060000000???? 0.750000000
> ?B?????? 0.854000000???? 0.320000000???? 0.957000000
> ?B?????? 0.146000000???? 0.680000000???? 0.043000000
> ?B?????? 0.146000000???? 0.320000000???? 0.543000000
> ?B?????? 0.854000000???? 0.680000000???? 0.457000000
> ?B?????? 0.354000000???? 0.820000000???? 0.957000000
> ?B?????? 0.646000000???? 0.180000000???? 0.043000000
> ?B?????? 0.646000000???? 0.820000000???? 0.543000000
> ?B?????? 0.354000000???? 0.180000000???? 0.457000000
> ?B?????? 1.108000000???? 0.064000000???? 0.750000000
> ?B?????? 0.892000000???? 0.936000000???? 0.250000000
> ?B?????? 0.892000000???? 0.064000000???? 0.750000000
> ?B?????? 1.108000000???? 0.936000000???? 0.250000000
> ?B?????? 0.608000000???? 0.564000000???? 0.750000000
> ?B?????? 0.392000000???? 0.436000000???? 0.250000000
> ?B?????? 0.392000000???? 0.564000000???? 0.750000000
> ?B?????? 0.608000000???? 0.436000000???? 0.250000000
> ?B?????? 0.500000000???? 1.051000000???? 0.250000000
> ?B?????? 0.500000000??? -0.051000000???? 0.750000000
> ?B?????? 0.000000000???? 0.551000000???? 0.250000000
> ?B?????? 1.000000000???? 0.449000000???? 0.750000000
> ?B?????? 0.000000000???? 0.337000000???? 0.250000000
> ?B?????? 1.000000000???? 0.663000000???? 0.750000000
> ?B?????? 0.500000000???? 0.837000000???? 0.250000000
> ?B?????? 0.500000000???? 0.163000000???? 0.750000000
> ?B?????? 0.810000000???? 0.868000000???? 0.957000000
> ?B?????? 0.190000000???? 0.132000000???? 0.043000000
> ?B?????? 0.190000000???? 0.868000000???? 0.543000000
> ?B?????? 0.810000000???? 0.132000000???? 0.457000000
> ?B?????? 0.310000000???? 0.368000000???? 0.957000000
> ?B?????? 0.690000000???? 0.632000000???? 0.043000000
> ?B?????? 0.690000000???? 0.368000000???? 0.543000000
> ?B?????? 0.310000000???? 0.632000000???? 0.457000000
> CELL_PARAMETERS (alat)
> ? 12.4764000000??? 0.0000000000??? 0.0000000000
> ?? 0.0000000000?? 12.5296000000??? 0.0000000000
> ? -3.7722190822??? 0.0000000000?? 14.4430128244
> K_POINTS {automatic}
> ?1 1 1 0 0 0
>
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> ------------------------------
>
> Subject: Digest Footer
>
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> users mailing list
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>
> ------------------------------
>
> End of users Digest, Vol 147, Issue 13
> **************************************
>
Mayuri Bora
Researh Scholar
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/
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