<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Thanks Duy. <br>That means if i want to plot the magnetic moments of those with a -ve sign i can take them as positive values and plot. Am i right? <br><br>Regards<br>Padmaja Patnaik<br>
Research Scholar<br>
Dept of Physics<br>
IIT Bombay<br>
Mumbai, India<br><br>--- On <b>Mon, 23/8/10, pw_forum-request@pwscf.org <i><pw_forum-request@pwscf.org></i></b> wrote:<br><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br><div class="plainMail">-----------------------------<br><br>Message: 3<br>Date: Sun, 22 Aug 2010 14:16:21 -0400<br>From: Duy Le <<a ymailto="mailto:ttduyle@gmail.com" href="/mc/compose?to=ttduyle@gmail.com">ttduyle@gmail.com</a>><br>Subject: Re: [Pw_forum] Local magnetic moment<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <AANLkTi=o=SHb_dv1zYZJ=aja6VDpt=Rchcw6eom0=<a ymailto="mailto:Uzk@mail.gmail.com" href="/mc/compose?to=Uzk@mail.gmail.com">Uzk@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>If an electron has negative Sz, its magnetic moment would be negative. Sz
of<br>majority spin electrons in your system is negative.<br>Just flip the molecule (system) 180o (change direction of z coordinate) you<br>will get positive magnetic moments (but you don't have to).<br>--------------------------------------------------<br>Duy Le<br>PhD Student<br>Department of Physics<br>University of Central Florida.<br><br>"Men don't need hand to do things"<br><br><br>On Sun, Aug 22, 2010 at 2:02 PM, Padmaja Patnaik <<br><a ymailto="mailto:padmaja_patnaik@yahoo.co.uk" href="/mc/compose?to=padmaja_patnaik@yahoo.co.uk">padmaja_patnaik@yahoo.co.uk</a>> wrote:<br><br>> Dear all<br>> I have a doubt in the value obtained for local magnetic moment of the<br>> atoms. The pdos.out file, towards its end shows the value of polarization on<br>> each atom of the sample which gives us the value of local magnetic moment of<br>> each atom. Many of these values are found to be negative in my calculations.<br>> What does it
mean? How can a magnetic moment value be negative?<br>><br>><br>> Regards<br>> Padmaja Patnaik<br>> Research Scholar<br>> Dept of Physics<br>> IIT Bombay<br>> Mumbai, India<br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><br>><br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20100822/e4b2498d/attachment-0001.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20100822/e4b2498d/attachment-0001.htm</a> <br><br>------------------------------<br><br>Message: 4<br>Date: Sun, 22 Aug 2010 17:10:02
-0400<br>From: Guda Karthik <<a ymailto="mailto:karthik.guda@gmail.com" href="/mc/compose?to=karthik.guda@gmail.com">karthik.guda@gmail.com</a>><br>Subject: [Pw_forum] error while running in diff versions with the same<br> input file<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <AANLkTinD85qRefKu4WBJNmZxSN+pNGk=6B7m8uzrz-=<a ymailto="mailto:1@mail.gmail.com" href="/mc/compose?to=1@mail.gmail.com">1@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Hi,<br><br> I am trying to run the following input file in *version 4.1.2 *as well<br>as *version 4.2.1*. While running version 4.1.2, I get the error *reading<br>namelist cell #error* but in 4.2.1 I get no error. Please help. Are there<br>any changes in the input format?<br><br>Input
file:<br><br>&CONTROL<br> calculation = "vc-relax",<br> dt = 30.D0,<br> tstress = TRUE,<br> forc_conv_thr = 2.0D-4,<br> pseudo_dir =<br>"/scratch/scratch95/k/kgudavis/PATH/quantumespresso/espresso-4.2.1/pseudo",<br> outdir =<br>"/scratch/scratch95/k/kgudavis/PATH/quantumespresso/B2/tmp19",<br>/<br>&SYSTEM<br> ibrav = 0,<br> nat = 4,<br> ntyp = 2,<br> ecutwfc = 80.D0,<br> occupations = "smearing",<br> smearing = "methfessel-paxton",<br> degauss = 0.05D0,<br> ecutrho = 800.D0,<br> nbnd = 30,<br>/<br>&ELECTRONS<br> conv_thr = 1.D-10,<br> mixing_beta =
0.3D0,<br>/<br>&IONS<br> bfgs_ndim = 3,<br>/<br>&CELL<br> cell_dofree = xyz,<br>/<br>ATOMIC_SPECIES<br>Ti 47.9D0 Ti.pbe-sp-van_ak.UPF<br>Ni 58.7D0 Ni.pbe-nd-rrkjus.UPF<br>CELL_PARAMETERS<br> 5.688090737 0.000000000 0.000000000<br> 0.000000000 8.044175065 0.000000000<br> 0.000000000 0.000000000 8.044175065<br>ATOMIC_POSITIONS { crystal }<br> Ti 0.0000000000 0.0000000000 0.0000000000<br> Ni 0.5000000000 0.0000000000 0.5000000000<br> Ti 0.0000000000 0.5000000000 0.5000000000<br> Ni 0.5000000000 0.5000000000
0.0000000000<br>K_POINTS automatic<br> 14 10 10 0 0 0<br><br><br><br>><br>regards,<br><br>-- <br>Karthik Guda<br>Graduate Student<br>Materials Engineering<br>Purdue University<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20100822/25e14e6f/attachment-0001.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20100822/25e14e6f/attachment-0001.htm</a> <br><br>------------------------------<br><br>Message: 5<br>Date: Sun, 22 Aug 2010 16:46:48 -0500<br>From: Han Hsu <<a ymailto="mailto:hsuhan@umn.edu" href="/mc/compose?to=hsuhan@umn.edu">hsuhan@umn.edu</a>><br>Subject: Re: [Pw_forum] error while running in diff versions with the<br> same input file<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org"
href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <AANLkTinMtKGoq=Qn9Sb0sf8aWbjAgAWEnYh=<a ymailto="mailto:rE9A1xck@mail.gmail.com" href="/mc/compose?to=rE9A1xck@mail.gmail.com">rE9A1xck@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>you might want to try<br><br>cell_dofree= 'xyz'<br><br>instead of<br><br>cell_dofree= xyz<br><br>Han<br><br>On Sun, Aug 22, 2010 at 4:10 PM, Guda Karthik <<a ymailto="mailto:karthik.guda@gmail.com" href="/mc/compose?to=karthik.guda@gmail.com">karthik.guda@gmail.com</a>>wrote:<br><br>> Hi,<br>><br>> I am trying to run the following input file in *version 4.1.2 *as well<br>> as *version 4.2.1*. While running version 4.1.2, I get the error *reading<br>> namelist cell #error* but in 4.2.1 I get no error. Please help. Are there<br>> any changes in the input format?<br>><br>> Input
file:<br>><br>><br>> &CELL<br>> cell_dofree = xyz,<br>> /<br>><br>> regards,<br>><br>> --<br>> Karthik Guda<br>> Graduate Student<br>> Materials Engineering<br>> Purdue University<br>><br>><br>><br><br><br>-- <br>*************************************************************************<br>Han Hsu, Ph.D.<br>Postdoctoral Associate<br>Department of Chemical Engineering & Materials Science<br>University of Minnesota<br><a href="http://www.cems.umn.edu/%7Ehsuhan" target="_blank">http://www.cems.umn.edu/~hsuhan</a> <<a href="http://www.cems.umn.edu/%7Ehsuhan" target="_blank">http://www.cems.umn.edu/%7Ehsuhan</a>><br>*************************************************************************<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20100822/7e07d8a7/attachment-0001.htm"
target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20100822/7e07d8a7/attachment-0001.htm</a> <br><br>------------------------------<br><br>Message: 6<br>Date: Mon, 23 Aug 2010 02:22:37 -0400<br>From: Guda Karthik <<a ymailto="mailto:karthik.guda@gmail.com" href="/mc/compose?to=karthik.guda@gmail.com">karthik.guda@gmail.com</a>><br>Subject: Re: [Pw_forum] ambiguous results with vc-relax<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>>, Stefano de Gironcoli<br> <<a ymailto="mailto:degironc@sissa.it" href="/mc/compose?to=degironc@sissa.it">degironc@sissa.it</a>><br>Message-ID:<br> <AANLkTi=7xkG4=<a ymailto="mailto:FH5C8yL0iAJ0h4rUBz-p_Op1Bg2Lfv8@mail.gmail.com" href="/mc/compose?to=FH5C8yL0iAJ0h4rUBz-p_Op1Bg2Lfv8@mail.gmail.com">FH5C8yL0iAJ0h4rUBz-p_Op1Bg2Lfv8@mail.gmail.com</a>><br>Content-Type:
text/plain; charset="iso-8859-1"<br><br>Hi,<br><br> The total energy doesn't converge till 80 Ryd of ecutwfc. I am using Ni<br>and Ti USPPs (Ti.pbe-sp-van_ak.UPF, Ni.pbe-nd-rrkjus.UPF). My calculations<br>become very slow while using such a large kinetic energy cutoff. am I doing<br>something wrong here?<br><br>regards,<br>Karthik<br><br>On Tue, Aug 17, 2010 at 4:46 PM, Stefano de Gironcoli <<a ymailto="mailto:degironc@sissa.it" href="/mc/compose?to=degironc@sissa.it">degironc@sissa.it</a>>wrote:<br><br>> please note that the two outputs that you submitted ARE NOT examples of<br>> vc-relaxation but of structural relaxation of the internal coordinates<br>> only. Your question is anyway legittimate...<br>> Are you sure to have converged the total energy of your system with<br>> respect to cutoff to a sufficient level ?<br>> when comparing different volumes one is using different basis sets in<br>> the two
cases. If convergence w.r.t. cutoff is not sufficient this can<br>> lead to sudden decreases of the energy when increasing the volume.<br>><br>> stefano<br>> SISSA and DEMOCRITOS<br>><br>> Guda Karthik wrote:<br>> > Hi,<br>> ><br>> > Here are the input and output files.<br>> ><br>> > b19_Acklatpos_new.* - original structure<br>> ><br>> > b19_pwscf.* - scf calculation with a structure obtained after<br>> vc-relax<br>> ><br>> > Please have a look if they are of help.<br>> ><br>> > regards,<br>> > Karthik<br>> ><br>> > On Sat, Aug 14, 2010 at 6:27 AM, Paolo Giannozzi <<a ymailto="mailto:giannozz@democritos.it" href="/mc/compose?to=giannozz@democritos.it">giannozz@democritos.it</a><br>> >wrote:<br>> ><br>> ><br>> >> On Aug
4, 2010, at 4:41 , Guda Karthik wrote:<br>> >><br>> >><br>> >>> I am trying to relax an orthorhombic structure using vc-relax<br>> >>> (celldofree - xyz). I start with a structure which is at a Pressure<br>> >>> of -20.5 Kbar and at the end of the vc-relax I get a structure<br>> >>> which is at a pressure of -0.21 Kbar. Surprisingly, the structure<br>> >>> at pressure closer to zero is higher in energy than the original<br>> >>> structure by 8 * 10^-4 eV/formula unit. All the symmetry elements<br>> >>> have been conserved during relaxation and the initial and final<br>> >>> structures are the same. I am not able to make sense of this<br>> >>> result. I observe this inconsistency in my B2 structure as well.<br>> >>> Please help regarding this.<br>> >>><br>> >> hard to help without input and
output<br>> >><br>> >> P.<br>> >> ---<br>> >> Paolo Giannozzi, Dept of Physics, University of Udine<br>> >> via delle Scienze 208, 33100 Udine, Italy<br>> >> Phone +39-0432-558216, fax +39-0432-558222<br>> >><br>> >><br>> >><br>> >> _______________________________________________<br>> >> Pw_forum mailing list<br>> >> <a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> >> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>> >><br>> >><br>> ><br>> ><br>> ><br>> ><br>> > ------------------------------------------------------------------------<br>> ><br>> > _______________________________________________<br>> > Pw_forum mailing list<br>>
> <a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><br><br><br><br>-- <br>Karthik Guda<br>Graduate Student<br>Materials Engineering<br>Purdue University<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20100823/e0ed091c/attachment-0001.htm"
target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20100823/e0ed091c/attachment-0001.htm</a> <br><br>------------------------------<br><br>Message: 7<br>Date: Mon, 23 Aug 2010 02:30:01 -0400<br>From: Guda Karthik <<a ymailto="mailto:karthik.guda@gmail.com" href="/mc/compose?to=karthik.guda@gmail.com">karthik.guda@gmail.com</a>><br>Subject: Re: [Pw_forum] error while running in diff versions with the<br> same input file<br>To: PWSCF Forum <<a ymailto="mailto:pw_forum@pwscf.org" href="/mc/compose?to=pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br>Message-ID:<br> <AANLkTinvnA2cpPGsohikBk_0xBi_-USUw07+<a ymailto="mailto:hJ26vLFN@mail.gmail.com" href="/mc/compose?to=hJ26vLFN@mail.gmail.com">hJ26vLFN@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"<br><br>Thank you very much. Its working now.<br><br>On Sun, Aug 22, 2010 at 5:46 PM, Han Hsu <<a
ymailto="mailto:hsuhan@umn.edu" href="/mc/compose?to=hsuhan@umn.edu">hsuhan@umn.edu</a>> wrote:<br><br>> you might want to try<br>><br>> cell_dofree= 'xyz'<br>><br>> instead of<br>><br>> cell_dofree= xyz<br>><br>> Han<br>><br>> On Sun, Aug 22, 2010 at 4:10 PM, Guda Karthik <<a ymailto="mailto:karthik.guda@gmail.com" href="/mc/compose?to=karthik.guda@gmail.com">karthik.guda@gmail.com</a>>wrote:<br>><br>>> Hi,<br>>><br>>> I am trying to run the following input file in *version 4.1.2 *as<br>>> well as *version 4.2.1*. While running version 4.1.2, I get the error *reading<br>>> namelist cell #error* but in 4.2.1 I get no error. Please help. Are there<br>>> any changes in the input format?<br>>><br>>> Input file:<br>>><br>>><br>>> &CELL<br>>> cell_dofree = xyz,<br>>><br>>>
/<br>>><br>>> regards,<br>>><br>>> --<br>>> Karthik Guda<br>>> Graduate Student<br>>> Materials Engineering<br>>> Purdue University<br>>><br>>><br>>><br>><br>><br>> --<br>> *************************************************************************<br>> Han Hsu, Ph.D.<br>> Postdoctoral Associate<br>> Department of Chemical Engineering & Materials Science<br>> University of Minnesota<br>> <a href="http://www.cems.umn.edu/%7Ehsuhan" target="_blank">http://www.cems.umn.edu/~hsuhan</a> <<a href="http://www.cems.umn.edu/%7Ehsuhan" target="_blank">http://www.cems.umn.edu/%7Ehsuhan</a>><br>> *************************************************************************<br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org"
href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><br>><br><br><br>-- <br>Karthik Guda<br>Graduate Student<br>Materials Engineering<br>Purdue University<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20100823/cbf9c8e4/attachment.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20100823/cbf9c8e4/attachment.htm</a> <br><br>------------------------------<br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="/mc/compose?to=Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum"
target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br>End of Pw_forum Digest, Vol 38, Issue 49<br>****************************************<br></div></blockquote></td></tr></table><br>