[Pw_forum] big difference between "total magnetization" and "absolute magnetization" for 4f elements

2013-03-13 Thread mohnish pandey
C_SPECIES > >> >> Gd 1.0 Gd.GGA-PBE-paw.UPF > >> >> ATOMIC_POSITIONS {crystal} > >> >> Gd 0. 0.6667 0.25 > >> >> Gd 0.6667 0. 0.75 > >> >> K_POINTS {automatic} > >> >> 4 4 4 0 0 0 > >> >> ___ > >> >> Pw_forum mailing list > >> >> Pw_forum at pwscf.org > >> >> http://pwscf.org/mailman/listinfo/pw_forum > >> > > >> > ___ > >> > Pw_forum mailing list > >> > Pw_forum at pwscf.org > >> > http://pwscf.org/mailman/listinfo/pw_forum > >> > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Regards, MOHNISH, - Mohnish Pandey, PhD Student, Center for Atomic Scale Materials Design, Department of Physics, Technical University of Denmark - -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130313/1b9514f7/attachment.html

[Pw_forum] post-processing for band structure

2013-03-13 Thread Paolo Giannozzi
On Wed, 2013-03-13 at 15:24 +0100, yelena wrote: > from bands : error # 1 > gamma_only case not implemented it's a known problem, explained several times and fixed in the patches: http://www.quantum-espresso.org/?p=1616 Quick solution: edit PP/src/bands.f90, move line IF

[Pw_forum] Wave function files

2013-03-13 Thread Vo, Trinh (388C)
Dear Gabriele, Thank you very much. I'll try what you suggest. Trinh On 3/12/13 5:48 AM, "Gabriele Sclauzero" wrote: > >I don't see why the max_seconds option should not work. >You might just need to decrease the max_seconds value by a proper amount >of time, in order to be sure that the

[Pw_forum] big difference between "total magnetization" and "absolute magnetization" for 4f elements

2013-03-13 Thread 琨陶
I try to force two Gd atom into ferromagnetic with following parameters: nat= 2, ntyp=2, starting_magnetization(1)=1.0, starting_magnetization(2)=1.0, ATOMIC_SPECIES Gd1 1.0 Gd.GGA-PBE-paw.UPF Gd2 1.0 Gd.GGA-PBE-paw.UPF ATOMIC_POSITIONS {crystal} Gd1 0. 0.6667

[Pw_forum] problem with bands.x and iotk

2013-03-13 Thread Krishna chaitanya
.. URL: http://pwscf.org/pipermail/pw_forum/attachments/20130313/beb954ce/attachment.html

[Pw_forum] Negative phonon frequencies in rotational modes

2013-03-13 Thread neclaoz
/pipermail/pw_forum/attachments/20130313/2bcda8ba/attachment.html

[Pw_forum] big difference between "total magnetization" and "absolute magnetization" for 4f elements

2013-03-13 Thread Stefano de Gironcoli
are you sure you are defining the correct magnetic structure ? is Gd maybe antiferromagnetic ? stefano On 03/13/2013 03:19 PM, ?? wrote: > Dear everyone, > > I want to calculate the magnetic properties of bulk Gd whose magnetic > moment is about 8 Bohr magneto/atom. Usually, in the output file >

[Pw_forum] post-processing for band structure

2013-03-13 Thread yelena
Hello everyone! I've been experiencing some problems with post-processing for band structure I tried to run example01 from PP folder and error occurred: . running the band-structure calculation for Si... done running the post-processing for band

[Pw_forum] problem with bands.x and iotk

2013-03-13 Thread Ali KACHMAR
-- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130313/4ce6fc7c/attachment.html

[Pw_forum] is it orthorhombic or triclinic?

2013-03-13 Thread Eduardo Ariel Menendez Proupin
-- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130313/b022a2e5/attachment.html

[Pw_forum] big difference between "total magnetization" and "absolute magnetization" for 4f elements

2013-03-13 Thread 琨陶
Thank you for your suggestions. When I set two atoms in the unit cell to be antiferromagnetic, the "total magnetization" is nearly zero, and the "absolute magnetization" is about 14.67. And the magnetic moment for two atoms are about 7.16 and -7.18, which is more or less acceptable. Now, the

[Pw_forum] big difference between "total magnetization" and "absolute magnetization" for 4f elements

2013-03-13 Thread Andrei Malashevich
0. 0.75 > >> K_POINTS {automatic} > >> 4 4 4 0 0 0 > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130313/3a12e109/attachment.html

[Pw_forum] big difference between "total magnetization" and "absolute magnetization" for 4f elements

2013-03-13 Thread 琨陶
Dear everyone, I want to calculate the magnetic properties of bulk Gd whose magnetic moment is about 8 Bohr magneto/atom. Usually, in the output file values of "total magnetization" and "absolute magnetization" should be nearly the same. However, in my output file, I found a big difference

[Pw_forum] bands_FS.x Unknown----ferimi surface problem

2013-03-13 Thread Small
# -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130313/882e809f/attachment.html

[Pw_forum] The problem on PDOS

2013-03-13 Thread Cao TF
of that given in .pdos.pdos.tot. Does anyone encounter similar problems ? Any suggestions will be greatly appreciated. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130313/f9ecda42/attachment.html -- next