Hi all How to calculate spin density distribution using QE?
> Send users mailing list submissions to > users@lists.quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.quantum-espresso.org/mailman/listinfo/users > or, via email, send a message with subject or body 'help' to > users-requ...@lists.quantum-espresso.org > > You can reach the person managing the list at > users-ow...@lists.quantum-espresso.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of users digest..." > > > 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 <masumalihosse...@gmail.com> > To: users@lists.quantum-espresso.org > Subject: [QE-users] qi in turbo_eels > Message-ID: > <cagpor6pobhuqbm8u7pfc-3bszm8hitpaaj2kog_e6mbji5g...@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191011/b8b665af/attachment-0001.html> > > ------------------------------ > > Message: 2 > Date: Sat, 12 Oct 2019 14:58:33 -0500 > From: ??? <wanghongwei0...@gmail.com> > To: users@lists.quantum-espresso.org > Subject: [QE-users] Fwd: a weird problem to run pw.x in QE6.4.1 > Message-ID: > <caow4lccimtxihpdtd21n-wqoxqkmjlzeqdsayfa0dnpqsxy...@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191012/62f6db31/attachment-0001.html> > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: make.inc > Type: application/octet-stream > Size: 6562 bytes > Desc: not available > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191012/62f6db31/attachment-0003.obj> > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: BTO.scf.out > Type: application/octet-stream > Size: 10395 bytes > Desc: not available > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191012/62f6db31/attachment-0004.obj> > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: BTO.scf.in > Type: application/octet-stream > Size: 1417 bytes > Desc: not available > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191012/62f6db31/attachment-0005.obj> > > ------------------------------ > > Message: 3 > Date: Sat, 12 Oct 2019 23:35:05 +0330 > From: mehrdad zamzamian <mehrdad.zamzam...@gmail.com> > To: Quantum Espresso users Forum <users@lists.quantum-espresso.org> > Subject: [QE-users] Dissociation energy of vacancies in solids > Message-ID: > <CABt7jF=4ryvuaomhmd61jwyzt0aececsvypn7kxl0_awti0...@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191012/ec6f86db/attachment-0001.html> > > ------------------------------ > > Message: 4 > Date: Sat, 12 Oct 2019 23:24:20 +0200 > From: Stefano de Gironcoli <degir...@sissa.it> > To: users@lists.quantum-espresso.org > Subject: Re: [QE-users] What Is Estimated SCF Accuracy > Message-ID: <c5c57372-2bb6-1996-48e2-362ee1945...@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 <bcom...@gatech.edu >>>>> <mailto:bcom...@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 <bcom...@gatech.edu >>>>>> <mailto:bcom...@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 >>>>>>> <bcom...@gatech.edu <mailto:bcom...@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@lists.quantum-espresso.org >>>>>>> <mailto: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 >>>>>>> <http://www.max-centre.eu/quantum-espresso>) >>>>>>> users mailing listus...@lists.quantum-espresso.org >>>>>>> <mailto: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 >>>>>> <http://www.max-centre.eu/quantum-espresso>) >>>>>> users mailing list users@lists.quantum-espresso.org >>>>>> <mailto: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 >>>>>> <http://www.max-centre.eu/quantum-espresso>) >>>>>> users mailing listus...@lists.quantum-espresso.org >>>>>> <mailto: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 listus...@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 listus...@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191012/b574be39/attachment-0001.html> > > ------------------------------ > > Message: 5 > Date: Sat, 12 Oct 2019 19:05:28 -0400 > From: Hari Paudyal <hpaud...@binghamton.edu> > To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> > Subject: Re: [QE-users] Fwd: a weird problem to run pw.x in QE6.4.1 > Message-ID: > <cafujs7uhiv6av6lsts1y70mnx3rbikr0+2yhumfnucnr69f...@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 ??? <wanghongwei0...@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@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191012/b7b597d9/attachment-0001.html> > > ------------------------------ > > Message: 6 > Date: Sat, 12 Oct 2019 22:02:02 -0400 > From: Brendan Smith <bsmit...@buffalo.edu> > To: users@lists.quantum-espresso.org > Subject: [QE-users] NV0 Center - Absolute Magnetization > Message-ID: > <caontlzsg966vg9hseodbinjpbzsw5s-2fhszpbep-yvxxya...@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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191012/577de8c6/attachment-0001.html> > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: x0.scf_smear.out > Type: application/octet-stream > Size: 57160 bytes > Desc: not available > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191012/577de8c6/attachment-0003.obj> > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: x0.scf_fixed.out > Type: application/octet-stream > Size: 60611 bytes > Desc: not available > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191012/577de8c6/attachment-0004.obj> > -------------- next part -------------- > A non-text attachment was scrubbed... > Name: x0.scf.in > Type: application/octet-stream > Size: 13443 bytes > Desc: not available > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191012/577de8c6/attachment-0005.obj> > > ------------------------------ > > Message: 7 > Date: Sun, 13 Oct 2019 10:42:19 +0330 > From: Mohammad Moaddeli <mohammad.moadd...@gmail.com> > To: Quantum ESPRESSO users Forum <users@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+ocyq9cqj...@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 ??? <wanghongwei0...@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@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191013/7b7c62a4/attachment-0001.html> > > ------------------------------ > > Message: 8 > Date: Sun, 13 Oct 2019 09:39:05 +0200 > From: Paolo Giannozzi <p.gianno...@gmail.com> > To: Quantum ESPRESSO users Forum <users@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-2nw...@mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > On Sun, Oct 13, 2019 at 9:13 AM Mohammad Moaddeli < > mohammad.moadd...@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 ??? <wanghongwei0...@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@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 > > > > -- > 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 > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191013/e4b8aac1/attachment-0001.html> > > ------------------------------ > > Message: 9 > Date: Sun, 13 Oct 2019 00:58:59 +0400 > From: Maxim Arsentev <arsen...@isc.nw.ru> > To: users@lists.quantum-espresso.org > Subject: [QE-users] low band gap for heavy element containing compound > Message-ID: <18c7f33c-639b-0cba-33fa-e66599087...@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 > > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > <http://lists.quantum-espresso.org/pipermail/users/attachments/20191013/8e1332c9/attachment-0001.html> > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > ------------------------------ > > 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/ * * * D I S C L A I M E R * * * This e-mail may contain privileged information and is intended solely for the individual named. 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