<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px"><div id="yui_3_16_0_1_1454584111423_4105"><span>Thank you sir</span></div><div id="yui_3_16_0_1_1454584111423_4183"><span>I will try.</span></div><div><br><span></span></div><div id="yui_3_16_0_1_1454584111423_4184" dir="ltr"><span>regards</span></div><div id="yui_3_16_0_1_1454584111423_4104"> </div><div id="yui_3_16_0_1_1454584111423_4102" class="signature"><div id="yui_3_16_0_1_1454584111423_4101"><font face="comic sans ms" color="#ff007f"><font color="#c00000">Chaitanya</font> <font color="#0000ff">Varma</font> <font color="#7f003f">M</font></font></div> <div id="yui_3_16_0_1_1454584111423_4103"> </div></div> <div class="qtdSeparateBR"><br><br></div><div style="display: block;" class="yahoo_quoted"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;"> <div dir="ltr"><font face="Arial" size="2"> On Thursday, 4 February 2016 4:32 PM, "pw_forum-request@pwscf.org" <pw_forum-request@pwscf.org> wrote:<br></font></div> <br><br> <div class="y_msg_container">Send Pw_forum mailing list submissions to<br> <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br><br>To subscribe or unsubscribe via the World Wide Web, visit<br> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>or, via email, send a message with subject or body 'help' to<br> <a ymailto="mailto:pw_forum-request@pwscf.org" href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a><br><br>You can reach the person managing the list at<br> <a ymailto="mailto:pw_forum-owner@pwscf.org" href="mailto:pw_forum-owner@pwscf.org">pw_forum-owner@pwscf.org</a><br><br>When replying, please edit your Subject line so it is more specific<br>than "Re: Contents of Pw_forum digest..."<br><br><br>Today's Topics:<br><br> 1. ACBN0 pseudopotentil - regarding (chaitanya varma)<br> 2. Germanium bulk band structure (Michael Schofield)<br> 3. Re: ACBN0 pseudopotentil - regarding (Matteo Cococcioni)<br> 4. possible i/o bug in turbo_lanczos.x and turbo_davidson.x<br> 5.3.0 (Giuseppe Mattioli)<br> 5. Re: Germanium bulk band structure (Giuseppe Mattioli)<br><br><br>----------------------------------------------------------------------<br><br>Message: 1<br>Date: Thu, 4 Feb 2016 05:43:58 +0000 (UTC)<br>From: chaitanya varma <<a ymailto="mailto:chvar81@yahoo.co.in" href="mailto:chvar81@yahoo.co.in">chvar81@yahoo.co.in</a>><br>Subject: [Pw_forum] ACBN0 pseudopotentil - regarding<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <<a ymailto="mailto:975949975.1277567.1454564638372.JavaMail.yahoo@mail.yahoo.com" href="mailto:975949975.1277567.1454564638372.JavaMail.yahoo@mail.yahoo.com">975949975.1277567.1454564638372.JavaMail.yahoo@mail.yahoo.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>Respected Sir,I have seen in one paper Phys Rev X 5, 011006 (2015) that when ACBN0 pp is used for calculating band gap of ZnO with Hubbard U values UZn = 12.8eV and UO = 6.7eV, they got almost good value for band gap (2.91eV).I would like to know how to get ACBN0 pp for Mn, W and O for calculating electronic structure of MnWO4.<br>Thank you<br>regards?Chaitanya Varma M ?Assistant ProfessorDept of PhysicsGITGITAM UniversityVisakhapatnam, India<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20160204/cc17389b/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20160204/cc17389b/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 2<br>Date: Thu, 4 Feb 2016 12:12:32 +0530<br>From: Michael Schofield <<a ymailto="mailto:fwhite308@gmail.com" href="mailto:fwhite308@gmail.com">fwhite308@gmail.com</a>><br>Subject: [Pw_forum] Germanium bulk band structure<br>To: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID:<br> <CAP7uPMjyDL8fSvfeObytjnYqu1gGqsVEYRk6gHUStnmNK+<a ymailto="mailto:u0LQ@mail.gmail.com" href="mailto:u0LQ@mail.gmail.com">u0LQ@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>Dear sir/madam,<br><br>I am trying to calculate the bulk band structure for Germanium using GGA<br>exchange-correlation with PAW basis, but the band gap is coming out to be<br>almost zero. I know DFT underestimates the band gap but it is coming almost<br>zero (~0.03eV). Is there any means by which I can get more accurate band<br>gap.<br><br>My input script is here:<br><br><br>&control<br> calculation = 'nscf',<br> verbosity = 'high',<br> restart_mode = 'from_scratch',<br> prefix = 'Ge_bulk_nscf',<br> tstress = .false.,<br> tprnfor = .false.,<br> pseudo_dir = '/home/Software/QE/pseudopotentials/upf_files/',<br> outdir = './output/'<br>/<br><br>&system<br> ibrav=2,<br> celldm(1) = 10.690937,<br> nat=2, ntyp=1,<br> nbnd = 12,<br> ecutwfc=60,<br> ecutrho= 600,<br>/<br><br>&electrons<br> diagonalization='david',<br> mixing_mode = 'plain',<br> mixing_beta = 0.7,<br> conv_thr = 1.0d-6,<br> electron_maxstep = 500,<br>/<br><br>ATOMIC_SPECIES<br> Ge 72.640000 Ge.pbe-kjpaw.UPF<br><br>ATOMIC_POSITIONS crystal<br> Ge 0.000000 0.000000 0.000000<br> Ge 0.250000 0.250000 0.250000<br><br>K_POINTS crystal_b<br>6<br>0.0 0.0 0.0 100<br>0.0 0.5 0.0 100<br>0.0 0.375 -0.375 100<br>-0.25 0.25 -0.5 100<br>-0.5 0.0 -0.5 100<br>0.0 0.0 0.0 1<br> -----------------------------------------------------------------<br>PFA the band structure I am getting from it.<br><br>Any help/suggestions will be helpful.<br><br><br><br><br>Thanks<br>Priyank<br>Dept. of EE<br>IIT Kanpur, India<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20160204/55df8d0d/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20160204/55df8d0d/attachment-0001.html </a><br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: Ge_bulk_GGA_BS.pdf<br>Type: application/pdf<br>Size: 40188 bytes<br>Desc: not available<br>Url : <a href="http://pwscf.org/pipermail/pw_forum/attachments/20160204/55df8d0d/attachment-0001.pdf" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20160204/55df8d0d/attachment-0001.pdf </a><br><br>------------------------------<br><br>Message: 3<br>Date: Thu, 4 Feb 2016 09:26:36 +0100<br>From: Matteo Cococcioni <<a ymailto="mailto:matteo@umn.edu" href="mailto:matteo@umn.edu">matteo@umn.edu</a>><br>Subject: Re: [Pw_forum] ACBN0 pseudopotentil - regarding<br>To: chaitanya varma <<a ymailto="mailto:chvar81@yahoo.co.in" href="mailto:chvar81@yahoo.co.in">chvar81@yahoo.co.in</a>>, PWSCF Forum<br> <<a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <<a ymailto="mailto:CAMZASgE82oFinYPNbaU_vwVWFJQe1NhxV4G3c2h8DJX17WeT9A@mail.gmail.com" href="mailto:CAMZASgE82oFinYPNbaU_vwVWFJQe1NhxV4G3c2h8DJX17WeT9A@mail.gmail.com">CAMZASgE82oFinYPNbaU_vwVWFJQe1NhxV4G3c2h8DJX17WeT9A@mail.gmail.com</a>><br>Content-Type: text/plain; charset="utf-8"<br><br>Dear Varma<br><br>you may have to ask the authors of the paper for a more consistent help. As<br>far as I know/understand from the paper you mention, the ACBN0 is a method<br>to compute the value of the Hubbard U (based on an ancillary calculation<br>performed on a gaussian basis set) but does not modifies the<br>pseudopotential. So I guess it can work with any kind of PP (just like the<br>normal LDA+U does, independently on how you choose U). However, the value<br>of U has to be determined with the same PP you plan to use it with, for a<br>good numerical consistency.<br><br>Regards,<br><br>Matteo<br><br>On Thu, Feb 4, 2016 at 6:43 AM, chaitanya varma <<a ymailto="mailto:chvar81@yahoo.co.in" href="mailto:chvar81@yahoo.co.in">chvar81@yahoo.co.in</a>> wrote:<br><br>> Respected Sir,<br>> I have seen in one paper Phys Rev X 5, 011006 (2015) that when ACBN0 pp is<br>> used for calculating band gap of ZnO with Hubbard U values UZn = 12.8eV and<br>> UO = 6.7eV, they got almost good value for band gap (2.91eV).<br>> I would like to know how to get ACBN0 pp for Mn, W and O for calculating<br>> electronic structure of MnWO4.<br>><br>> Thank you<br>><br>> regards<br>><br>> Chaitanya Varma M<br>> Assistant Professor<br>> Dept of Physics<br>> GIT<br>> GITAM University<br>> Visakhapatnam, India<br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://pwscf.org/pipermail/pw_forum/attachments/20160204/89a6b3b4/attachment-0001.html" target="_blank">http://pwscf.org/pipermail/pw_forum/attachments/20160204/89a6b3b4/attachment-0001.html </a><br><br>------------------------------<br><br>Message: 4<br>Date: Thu, 04 Feb 2016 11:34:32 +0100<br>From: Giuseppe Mattioli <<a ymailto="mailto:giuseppe.mattioli@ism.cnr.it" href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>Subject: [Pw_forum] possible i/o bug in turbo_lanczos.x and<br> turbo_davidson.x 5.3.0<br>To: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID: <<a ymailto="mailto:1594501.uQkUqr61UH@amore2" href="mailto:1594501.uQkUqr61UH@amore2">1594501.uQkUqr61UH@amore2</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br><br>Dear All<br>I'm having problems when performing nontrivial runs of turbo_davidson.x and turbo_lanczos.x with 5.2.1 and 5.3.0 versions of QE.<br>Let me say first that "trivial" runs (CH4 molecule with same pseudopotentials and cutoffs but a smaller 30 a.u.^3 cubic cell) work fine with all the <br>tested versions.<br>However, the input files for a nontrivial case that leads to crash should run on a decent pc in about 1 hr, so they provide a significant but not huge <br>test. *Note* that if I run the same input files with the 5.1.1 version (compiled against the very same environment) everything goes (more slowly but) <br>fine! The 5.3.0 (and 5.2.1) crashes have been reproduced on two different machines (intel 8 cores 16GB RAM, amd 32 cores 64 GB RAM), so they should not <br>be considered as erratic.<br><br>here is the pw.x run. The PPs are quite old and can be found in the online library (or provided by me on demand).<br><br> &control<br> calculation = 'scf'<br> restart_mode='from_scratch',<br> prefix='l0-5.3.0',<br> pseudo_dir = '/home/mattioligi/PP_UPF/',<br> outdir='/home/mattioligi/cocat/test_tddft/5.2.1/l0/5.3.0/run/tmp/',<br> nstep=300,<br> max_seconds=80000,<br> disk_io='low',<br> tprnfor=.true.,<br> /<br> &system<br> ibrav=1, celldm(1)=40.000000,<br> nat=42, ntyp=4, nbnd=75,<br> ecutwfc = 40.0,<br> ecutrho = 320.0,<br> nspin=1,<br> /<br> &electrons<br> diagonalization='david',<br> mixing_mode='plain'<br> mixing_beta=0.1<br> conv_thr=1.0d-8<br> electron_maxstep=100<br> /<br> &ions<br> /<br>ATOMIC_SPECIES<br>O 15.999 O_pbe.van.UPF<br>N 14.007 N.pbe-van_bm.UPF<br>C 12.011 C_pbe.van.UPF<br>H 1.008 H_pbe.van.UPF<br>ATOMIC_POSITIONS {angstrom}<br>C 4.815369179 12.355337788 8.111406911<br>C 5.639537337 12.072210478 7.018248617<br>C 6.373883049 10.886794669 6.974735758<br>H 5.707874252 12.778745273 6.179910928<br>C 4.734413944 11.441350355 9.166316558<br>H 4.235443595 13.287281698 8.140567718<br>C 6.304598307 9.977077773 8.041477142<br>H 7.012644682 10.659891408 6.111132336<br>C 5.477180541 10.260422385 9.138835842<br>H 4.092409998 11.653694694 10.031778418<br>H 5.418528381 9.546881383 9.971310698<br>N 7.058612774 8.759574945 8.006208499<br>C 6.384981399 7.544139013 8.340645249<br>C 6.997532612 6.588483316 9.168188787<br>C 5.084708421 7.308024697 7.864810575<br>C 6.325550737 5.410241765 9.493833204<br>H 8.006262126 6.776794433 9.557919083<br>C 4.414663626 6.134355690 8.210976959<br>H 4.597637090 8.055249046 7.224770074<br>C 5.030975670 5.176070562 9.020776666<br>H 6.819890970 4.670618768 10.138154855<br>H 3.397721512 5.964689741 7.832306200<br>H 4.503298572 4.249946635 9.284425745<br>C 8.412602212 8.773905175 7.652414992<br>C 9.197305040 9.938168667 7.841458619<br>C 9.043381168 7.634703664 7.098599788<br>C 10.533008285 9.972397555 7.486007356<br>H 8.740413757 10.828552107 8.290447985<br>C 10.383506998 7.674400214 6.758021800<br>H 8.466388332 6.717306584 6.931252215<br>C 11.175184928 8.838234071 6.927523312<br>H 11.098162573 10.894629696 7.663657304<br>H 10.849606517 6.778483121 6.322529487<br>C 12.554045113 8.768090174 6.529797787<br>C 13.538745611 9.729179498 6.474718127<br>H 12.882286114 7.769870632 6.203237321<br>C 13.338246843 11.096686263 6.810664645<br>N 13.160471613 12.223162736 7.083088078<br>C 14.914360413 9.407055683 6.034105289<br>O 15.832284936 10.221452163 5.956798921<br>O 15.091537629 8.085358800 5.710801225<br>H 16.043983143 8.016066678 5.436328923<br>K_POINTS {gamma}<br><br>And here are the turbo_lanczos.x and turbo davidson.x input files<br><br>lanczos<br><br>&lr_input<br> prefix="l0-5.3.0",<br> outdir='/state/partition1/mattioligi/34339',<br> wfcdir='/state/partition1/mattioligi/34339',<br> restart_step=6,<br> restart=.false.<br>/<br>&lr_control<br> itermax=12,<br> ipol=4,<br>/<br><br>davidson<br><br>&lr_input<br> prefix="l0-5.3.0",<br> outdir='/state/partition1/mattioligi/34340',<br> restart=.false.<br>/<br>&lr_dav<br> num_eign=2<br> num_init=4<br> num_basis_max=10<br> residue_conv_thr=1.0E-4<br> start=0.1<br> finish=1.5<br> step=0.0002<br> broadening=0.005<br> reference=0.2<br> p_nbnd_occ=5<br> p_nbnd_virt=5<br> poor_of_ram=.false.<br> poor_of_ram2=.false.<br>/<br><br>In both cases and on both machines the CRASH report is something like<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 1<br> from davcio : error # 20<br> error while writing from file "/state/partition1/mattioligi/34340/l0-5.3.0.d0psi.32"<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>I suppose that it is some kind of I/O error, but I warmly require your opinion...:-)<br>Thank you in advance<br>Giuseppe<br><br>********************************************************<br>- Article premier - Les hommes naissent et demeurent<br>libres et ?gaux en droits. Les distinctions sociales<br>ne peuvent ?tre fond?es que sur l'utilit? commune<br>- Article 2 - Le but de toute association politique<br>est la conservation des droits naturels et <br>imprescriptibles de l'homme. Ces droits sont la libert?,<br>la propri?t?, la s?ret? et la r?sistance ? l'oppression.<br>********************************************************<br><br> Giuseppe Mattioli <br> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br> v. Salaria Km 29,300 - C.P. 10 <br> I 00015 - Monterotondo Stazione (RM), Italy <br> Tel + 39 06 90672836 - Fax +39 06 90672316 <br> E-mail: <<a ymailto="mailto:giuseppe.mattioli@ism.cnr.it" href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br> <a href="http://www.ism.cnr.it/english/staff/mattiolig" target="_blank">http://www.ism.cnr.it/english/staff/mattiolig</a><br> ResearcherID: F-6308-2012<br><br><br><br>------------------------------<br><br>Message: 5<br>Date: Thu, 04 Feb 2016 11:39 +0100<br>From: Giuseppe Mattioli <<a ymailto="mailto:giuseppe.mattioli@ism.cnr.it" href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>Subject: Re: [Pw_forum] Germanium bulk band structure<br>To: <a ymailto="mailto:pw_forum@pwscf.org" href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID: <<a ymailto="mailto:1992907.DB95Hb0orL@amore2" href="mailto:1992907.DB95Hb0orL@amore2">1992907.DB95Hb0orL@amore2</a>><br>Content-Type: text/plain; charset="ISO-8859-1"<br><br><br>Dear Priyank<br>Short answer: use an hybrid functional such as HSE. Bulk Ge is a metal with every flavour of GGA.<br>HTH<br>Giuseppe<br><br><br>On Thursday, February 04, 2016 12:12:32 PM Michael Schofield wrote:<br>> Dear sir/madam,<br>> <br>> I am trying to calculate the bulk band structure for Germanium using GGA<br>> exchange-correlation with PAW basis, but the band gap is coming out to be<br>> almost zero. I know DFT underestimates the band gap but it is coming almost<br>> zero (~0.03eV). Is there any means by which I can get more accurate band<br>> gap.<br>> <br>> My input script is here:<br>> <br>> <br>> &control<br>> calculation = 'nscf',<br>> verbosity = 'high',<br>> restart_mode = 'from_scratch',<br>> prefix = 'Ge_bulk_nscf',<br>> tstress = .false.,<br>> tprnfor = .false.,<br>> pseudo_dir = '/home/Software/QE/pseudopotentials/upf_files/',<br>> outdir = './output/'<br>> /<br>> <br>> &system<br>> ibrav=2,<br>> celldm(1) = 10.690937,<br>> nat=2, ntyp=1,<br>> nbnd = 12,<br>> ecutwfc=60,<br>> ecutrho= 600,<br>> /<br>> <br>> &electrons<br>> diagonalization='david',<br>> mixing_mode = 'plain',<br>> mixing_beta = 0.7,<br>> conv_thr = 1.0d-6,<br>> electron_maxstep = 500,<br>> /<br>> <br>> ATOMIC_SPECIES<br>> Ge 72.640000 Ge.pbe-kjpaw.UPF<br>> <br>> ATOMIC_POSITIONS crystal<br>> Ge 0.000000 0.000000 0.000000<br>> Ge 0.250000 0.250000 0.250000<br>> <br>> K_POINTS crystal_b<br>> 6<br>> 0.0 0.0 0.0 100<br>> 0.0 0.5 0.0 100<br>> 0.0 0.375 -0.375 100<br>> -0.25 0.25 -0.5 100<br>> -0.5 0.0 -0.5 100<br>> 0.0 0.0 0.0 1<br>> -----------------------------------------------------------------<br>> PFA the band structure I am getting from it.<br>> <br>> Any help/suggestions will be helpful.<br>> <br>> <br>> <br>> <br>> Thanks<br>> Priyank<br>> Dept. of EE<br>> IIT Kanpur, India<br><br>********************************************************<br>- Article premier - Les hommes naissent et demeurent<br>libres et ?gaux en droits. Les distinctions sociales<br>ne peuvent ?tre fond?es que sur l'utilit? commune<br>- Article 2 - Le but de toute association politique<br>est la conservation des droits naturels et <br>imprescriptibles de l'homme. Ces droits sont la libert?,<br>la propri?t?, la s?ret? et la r?sistance ? l'oppression.<br>********************************************************<br><br> Giuseppe Mattioli <br> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br> v. Salaria Km 29,300 - C.P. 10 <br> I 00015 - Monterotondo Stazione (RM), Italy <br> Tel + 39 06 90672836 - Fax +39 06 90672316 <br> E-mail: <<a ymailto="mailto:giuseppe.mattioli@ism.cnr.it" href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br> <a href="http://www.ism.cnr.it/english/staff/mattiolig" target="_blank">http://www.ism.cnr.it/english/staff/mattiolig</a><br> ResearcherID: F-6308-2012<br><br><br><br>------------------------------<br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br><br>End of Pw_forum Digest, Vol 103, Issue 4<br>****************************************<br><br><br></div> </div> </div> </div></div></body></html>