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