<div>Dear All </div>
<div> </div>
<div>Thnx for CuO help, it worked.</div>
<div> </div>
<div>Kind Regards</div>
<div>Ambesh Dixit<br><br></div>
<div class="gmail_quote">On Sun, Oct 2, 2011 at 8:25 AM, <span dir="ltr"><<a href="mailto:pw_forum-request@pwscf.org">pw_forum-request@pwscf.org</a>></span> wrote:<br>
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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. CuO bulk Error during compilation (ambesh dixit)<br> 2. Re: CuO bulk Error during compilation (GAO Zhe)<br>
3. Re: CuO bulk Error during compilation (Michael Sullivan)<br> 4. A Question about ILDOS on different planes (pari shok)<br><br><br>----------------------------------------------------------------------<br><br>Message: 1<br>
Date: Sun, 2 Oct 2011 16:38:53 +0530<br>From: ambesh dixit <<a href="mailto:ambesh.espresso@gmail.com">ambesh.espresso@gmail.com</a>><br>Subject: [Pw_forum] CuO bulk Error during compilation<br>To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>
Message-ID:<br> <CALTCNHkfGz8arJu0Bg0Wi_PMz=<a href="mailto:L%2B-Z6F1FOd-f-vk5uNcX8Yeg@mail.gmail.com">L+-Z6F1FOd-f-vk5uNcX8Yeg@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br>
<br>Dear all,<br><br> I tried to compile bulk CuO SCF calculation using following input file,<br>which i built.........<br><br>&CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br>
outdir = '/home/espresso/espresso-4.3.2/tmpCuO/' ,<br> pseudo_dir = '/home/espresso/espresso-4.3.2/pseudo/' ,<br> prefix = 'CuO' ,<br> tstress = .true. ,<br>
tprnfor = .true. ,<br> /<br> &SYSTEM<br> ibrav = 12,<br> celldm(1) = 5.137,<br> celldm(2) = 0.91356823,<br> celldm(3) = 0.66731555,<br>
celldm(4) = -0.165839393,<br> nat = 8,<br> ntyp = 2,<br> ecutwfc = 35 ,<br> ecutrho = 240.0 ,<br> nbnd = 50,<br>
occupations = 'smearing' ,<br> degauss = 0.01 ,<br> smearing = 'gaussian' ,<br> nspin = 2 ,<br> starting_magnetization(1) = 0.50,<br>
starting_magnetization(2) = -0.50,<br><br> /<br> &ELECTRONS<br> conv_thr = 1.0d-6 ,<br> mixing_mode = 'plain' ,<br> mixing_beta = 0.3 ,<br> mixing_fixed_ns = 0,<br>
/<br>ATOMIC_SPECIES<br> Cu1 63.546 Cu.pbe-paw_kj.UPF<br> Cu2 63.546 Cu.pbe-paw_kj.UPF<br> O1 15.99940 O.pbe-rrkjus.UPF<br><br>ATOMIC_POSITIONS crystal<br> Cu1 0.250000000 0.250000000 0.000000000<br>
Cu2 0.750000000 0.750000000 0.000000000<br> Cu2 0.750000000 0.250000000 0.500000000<br> Cu1 0.250000000 0.750000000 0.500000000<br> O1 0.000000000 0.419999987 0.250000000<br>
O1 0.000000000 0.580000043 0.750000000<br> O1 0.500000000 0.919999957 0.250000000<br> O1 0.500000000 0.080000013 0.750000000<br><br>K_POINTS automatic<br> 4 4 4 0 0 0<br>
<br>After running pw.x i got following error............<br><br>Warning: card O1 15.9994 O.PBE-RRKJUS.UPF ignored<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from read_cards : error # 5<br>
species O1 in ATOMIC_POSITIONS is nonexistent<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br><br>I dont understand why, evenwhen i visualize using VESTA or xcrysden, there<br>
is no problem in getting right monoclinic structure. Kindly suggest where is<br>problem.<br><br><br><br>Thanks<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20111002/46cf0120/attachment-0001.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20111002/46cf0120/attachment-0001.htm</a><br>
<br>------------------------------<br><br>Message: 2<br>Date: Sun, 2 Oct 2011 19:42:28 +0800 (CST)<br>From: "GAO Zhe" <<a href="mailto:flux_ray12@163.com">flux_ray12@163.com</a>><br>Subject: Re: [Pw_forum] CuO bulk Error during compilation<br>
To: "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a href="mailto:3bb1dcda.6c5c.132c4713efc.Coremail.flux_ray12@163.com">3bb1dcda.6c5c.132c4713efc.Coremail.flux_ray12@163.com</a>><br>
Content-Type: text/plain; charset="gbk"<br><br>Since you defined there are 2 types of elements, but in ATOMIC_POSITIONS, you defined 3 kinds, i.e., Cu1, Cu2 and O1.<br>You have at least 2 choices. 1, remove the number behind elements' symble and combined Cu1 and Cu2 as one element, Cu; 2, change the parameter ntyp from 2 to 3.<br>
<br><br>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br><br><br>At 2011-10-02 19:08:53,"ambesh dixit" <<a href="mailto:ambesh.espresso@gmail.com">ambesh.espresso@gmail.com</a>> wrote:<br>Dear all,<br>
<br> I tried to compile bulk CuO SCF calculation using following input file, which i built.........<br><br>&CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br>
outdir = '/home/espresso/espresso-4.3.2/tmpCuO/' ,<br> pseudo_dir = '/home/espresso/espresso-4.3.2/pseudo/' ,<br> prefix = 'CuO' ,<br> tstress = .true. ,<br>
tprnfor = .true. ,<br> /<br> &SYSTEM<br> ibrav = 12,<br> celldm(1) = 5.137,<br> celldm(2) = 0.91356823,<br> celldm(3) = 0.66731555,<br>
celldm(4) = -0.165839393,<br> nat = 8,<br> ntyp = 2,<br> ecutwfc = 35 ,<br> ecutrho = 240.0 ,<br> nbnd = 50,<br>
occupations = 'smearing' ,<br> degauss = 0.01 ,<br> smearing = 'gaussian' ,<br> nspin = 2 ,<br> starting_magnetization(1) = 0.50,<br>
starting_magnetization(2) = -0.50,<br><br> /<br> &ELECTRONS<br> conv_thr = 1.0d-6 ,<br> mixing_mode = 'plain' ,<br> mixing_beta = 0.3 ,<br> mixing_fixed_ns = 0,<br>
/<br>ATOMIC_SPECIES<br> Cu1 63.546 Cu.pbe-paw_kj.UPF<br> Cu2 63.546 Cu.pbe-paw_kj.UPF<br> O1 15.99940 O.pbe-rrkjus.UPF<br><br>ATOMIC_POSITIONS crystal<br> Cu1 0.250000000 0.250000000 0.000000000<br>
Cu2 0.750000000 0.750000000 0.000000000<br> Cu2 0.750000000 0.250000000 0.500000000<br> Cu1 0.250000000 0.750000000 0.500000000<br> O1 0.000000000 0.419999987 0.250000000<br>
O1 0.000000000 0.580000043 0.750000000<br> O1 0.500000000 0.919999957 0.250000000<br> O1 0.500000000 0.080000013 0.750000000<br><br>K_POINTS automatic<br> 4 4 4 0 0 0<br>
<br>After running pw.x i got following error............<br><br>Warning: card O1 15.9994 O.PBE-RRKJUS.UPF ignored<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from read_cards : error # 5<br>
species O1 in ATOMIC_POSITIONS is nonexistent<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br><br>I dont understand why, evenwhen i visualize using VESTA or xcrysden, there is no problem in getting right monoclinic structure. Kindly suggest where is problem.<br>
<br><br><br>Thanks<br><br><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20111002/2d4bf0dd/attachment-0001.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20111002/2d4bf0dd/attachment-0001.htm</a><br>
<br>------------------------------<br><br>Message: 3<br>Date: Sun, 2 Oct 2011 19:45:00 +0800<br>From: Michael Sullivan <<a href="mailto:Michael@ihpc.a-star.edu.sg">Michael@ihpc.a-star.edu.sg</a>><br>Subject: Re: [Pw_forum] CuO bulk Error during compilation<br>
To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID: <<a href="mailto:155ADEEB-E51C-4D2E-87BD-9E9FEC338547@ihpc.a-star.edu.sg">155ADEEB-E51C-4D2E-87BD-9E9FEC338547@ihpc.a-star.edu.sg</a>><br>
Content-Type: text/plain; charset="us-ascii"<br><br>Hi,<br><br>Please be polite and sign your message with your name and affiliation.<br><br>I see one problem that you have ntyp=2 when it should be 3 since you have 3 things in ATOMIC_SPECIES.<br>
<br>Mike Sullivan<br>Institute of High Performance Computing, Singapore<br><a href="mailto:michael@ihpc.a-star.edu.sg">michael@ihpc.a-star.edu.sg</a><br><a href="http://www.sullivan.sg/" target="_blank">http://www.sullivan.sg/</a><br>
<br>On 02-Oct-2011, at 7:08 PM, ambesh dixit wrote:<br><br>> Dear all,<br>><br>> I tried to compile bulk CuO SCF calculation using following input file, which i built.........<br>><br>> &CONTROL<br>> calculation = 'scf' ,<br>
> restart_mode = 'from_scratch' ,<br>> outdir = '/home/espresso/espresso-4.3.2/tmpCuO/' ,<br>> pseudo_dir = '/home/espresso/espresso-4.3.2/pseudo/' ,<br>
> prefix = 'CuO' ,<br>> tstress = .true. ,<br>> tprnfor = .true. ,<br>> /<br>> &SYSTEM<br>> ibrav = 12,<br>
> celldm(1) = 5.137,<br>> celldm(2) = 0.91356823,<br>> celldm(3) = 0.66731555,<br>> celldm(4) = -0.165839393,<br>> nat = 8,<br>
> ntyp = 2,<br>> ecutwfc = 35 ,<br>> ecutrho = 240.0 ,<br>> nbnd = 50,<br>> occupations = 'smearing' ,<br>
> degauss = 0.01 ,<br>> smearing = 'gaussian' ,<br>> nspin = 2 ,<br>> starting_magnetization(1) = 0.50,<br>> starting_magnetization(2) = -0.50,<br>
><br>> /<br>> &ELECTRONS<br>> conv_thr = 1.0d-6 ,<br>> mixing_mode = 'plain' ,<br>> mixing_beta = 0.3 ,<br>> mixing_fixed_ns = 0,<br>
> /<br>> ATOMIC_SPECIES<br>> Cu1 63.546 Cu.pbe-paw_kj.UPF<br>> Cu2 63.546 Cu.pbe-paw_kj.UPF<br>> O1 15.99940 O.pbe-rrkjus.UPF<br>><br>> ATOMIC_POSITIONS crystal<br>> Cu1 0.250000000 0.250000000 0.000000000<br>
> Cu2 0.750000000 0.750000000 0.000000000<br>> Cu2 0.750000000 0.250000000 0.500000000<br>> Cu1 0.250000000 0.750000000 0.500000000<br>> O1 0.000000000 0.419999987 0.250000000<br>
> O1 0.000000000 0.580000043 0.750000000<br>> O1 0.500000000 0.919999957 0.250000000<br>> O1 0.500000000 0.080000013 0.750000000<br>><br>> K_POINTS automatic<br>
> 4 4 4 0 0 0<br>><br>> After running pw.x i got following error............<br>><br>> Warning: card O1 15.9994 O.PBE-RRKJUS.UPF ignored<br>><br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> from read_cards : error # 5<br>> species O1 in ATOMIC_POSITIONS is nonexistent<br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>><br>> stopping ...<br>
><br>><br>> I dont understand why, evenwhen i visualize using VESTA or xcrysden, there is no problem in getting right monoclinic structure. Kindly suggest where is problem.<br>><br>><br>><br>> Thanks<br>
><br>><br>> <ATT00001..c><br><br><br>"1991-2011 - Creating Growth, Enhancing Lives. Commemorating A*STAR's 20 Years of Science, Technology and Research in Singapore."<br><br>IHPC Values :: Impact :: Honesty :: Performance :: Co-operation<br>
This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.<br>
<br><br>------------------------------<br><br>Message: 4<br>Date: Sun, 2 Oct 2011 11:25:19 -0400<br>From: pari shok <<a href="mailto:parishok@gmail.com">parishok@gmail.com</a>><br>Subject: [Pw_forum] A Question about ILDOS on different planes<br>
To: <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a><br>Message-ID:<br> <CAK50=cPbtkJeoGHBooHym6_Xm8J53gg-EasMq=J4yq+=<a href="mailto:G24MbQ@mail.gmail.com">G24MbQ@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br>
<br>Dear All,<br>Hi.<br>I got obsessed with finding LDOS on parallel planes of a structure and I am<br>trying to find a way to get some results.<br>In the last attempt, I calculated ILDOS on the plane denoted by:<br> e1(1) = 1,<br>
e1(2) = 0,<br> e1(3) = 0,<br> e2(1) = 0,<br> e2(2) = 1,<br> e2(3) = 0,<br> e3(1) = 0,<br> e3(2) = 0,<br>
e3(3) = 0,<br>in the hope that I get the ILDOS on the plane at the bottom of the<br>structure, and the other time with:<br> e1(1) = 1,<br> e1(2) = 0,<br> e1(3) = 0,<br>
e2(1) = 0,<br> e2(2) = 1,<br> e2(3) = 0,<br> e3(1) = 0,<br> e3(2) = 0,<br> e3(3) = 0.5,<br>for getting ILDOS on the plane in the middle of the structure.<br>
However, to my surprise, the results are just the same for the same range of<br>the energy.<br>I was wondering whether the post possessing is working properly or I made a<br>mistake.<br>I really appreciate your help and suggestion.<br>
P. Shok<br>PhD candidate at UMD.<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20111002/bc310c19/attachment.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20111002/bc310c19/attachment.htm</a><br>
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