[Pw_forum] big difference between "total magnetization" and "absolute magnetization" for 4f elements
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
-
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[Pw_forum] post-processing for band structure
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 (gamma_only) CALL errore('bands','gamma_only case not
implemented',1)
after line
CALL read_file()
recompile.
P.
--
Paolo Giannozzi, DCFA, Univ. Udine
[Pw_forum] Wave function files
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 elapsed time is checked by the >program before the end of the actual walltime of your batch job. This >amount depends on the time needed by the code to complete one iteration >within the self-consistent loop. > >In order to stop the job "interactively", you have to create a >$prefix.EXIT file in the directory where you started pw.x ($prefix should >be replaced with the actual value of that input variable). Anyway, the >program checks the presence of the file and the elapsed time at the same >moment, so this does not solve the above mentioned problem (i.e., the >code cannot be stop "immediately"). > >HTH > >GS > >> Dear PwSCF Users, >> >> I am sorry that I have one more question. Since the job I am running is >> for a very large metallic system, and I only run a scf calculation. The >> problem I have is that my job is constrained by the time limit (I use >> shared computing resource, which has 12 cores/node). When the time is >> met, my job is killed by administrator. Since the job is killed >>brutally, >> the wave functions are corrupted afetr a number of restarts. I want to >> interactively stop the job nicely before it is killed by administrator. >> I >> have used the option "max-seconds" as mentioned by instruction, but it >>did >> not work. Thus, I have to find a different way to stop the job without >> corrupting the wave function files. It will be helpful very much if you >> could suggest to me what is the best way to do so or which subroutines >>of >> the code that I should look at to modify in order to stop the job >>nicely. >> >> Thank you in advance very much, >> >> Trinh > > >? Gabriele Sclauzero, EPFL SB ITP CSEA > PH H2 462, Station 3, CH-1015 Lausanne > > > > > > > > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] big difference between "total magnetization" and "absolute magnetization" for 4f elements
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 0.25
Gd2 0.6667 0. 0.75
And I got the following results:
total magnetization = 7.55 Bohr mag/cell
absolute magnetization= 8.02 Bohr mag/cell
In this case, even the "absolute magnetization" is wrong. And the
magnetic moments on two atoms are 0.47, 7.08, respectively, which are
are away from the experimental results 7.8 for each atom.
I do not know the reason, perhaps there is a small bug in the code for
4f elements or due to some incorrect parameters in my input file. Any
suggestion is appreciated!
With regards,
Kun Tao
On 13 March 2013 12:35, mohnish pandey wrote:
> Did you try using different initial spin configurations? If your interested
> in FM ground state then may be you should try initial magnetic configuration
> as FM. e.g. +1, +1 for both.
>
>
> On Wed, Mar 13, 2013 at 9:03 PM, ?? wrote:
>>
>> 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 question is that why "total magnetization" and "absolute
>> magnetization" differs so much if I want to force two atoms into a
>> ferromagnetic configuration.
>>
>> Any suggestions? Thanks!
>>
>> With regards,
>> Kun Tao
>>
>>
>> On 13 March 2013 11:14, Andrei Malashevich
>> wrote:
>> > If you want to model antiferromagnetic structure, you should define two
>> > types of atoms, Gd1 and Gd2.
>> > Change ntyp to 2. Use, e.g.,
>> > 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 0.25
>> > Gd2 0.6667 0. 0.75
>> >
>> >
>> > On Wed, Mar 13, 2013 at 11:05 AM, ?? wrote:
>> >>
>> >> Hi,
>> >>
>> >> Yes, the bulk Gd without Hubbard U is antiferromagnetic. If I set the
>> >> two atoms in the unit cell to be antiferromagnetic, the "total
>> >> magnetization" should be equal to zero, and the "absolute
>> >> magnetization" is what I have gotten. Now, however, the "total
>> >> magnetization" is not zero. Could you give me some suggestions?
>> >> Thanks!
>> >>
>> >> With regards,
>> >> Kun Tao
>> >>
>> >> On 13 March 2013 10:48, Stefano de Gironcoli wrote:
>> >> > 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
>> >> >> values of "total magnetization" and "absolute magnetization" should
>> >> >> be
>> >> >> nearly the same. However, in my output file, I found a big
>> >> >> difference
>> >> >> between them as following:
>> >> >>
>> >> >> total magnetization = 8.00 Bohr mag/cell
>> >> >> absolute magnetization=15.72 Bohr mag/cell
>> >> >>
>> >> >> The good news is that the "absolute magnetization" is close to the
>> >> >> experimental results (7.86 Bohr mag/atom), the bad news is that the
>> >> >> "total magnetization" is wrong. Moreover, when I try to calculate
>> >> >> the
>> >> >> magnetic moment on each atom with projwfc.x program, I got about 4.1
>> >> >> Bohr mag/atom.
>> >> >>
>> >> >> Could you give me some suggestions? Any advice are appreciated,
>> >> >> thanks!
>> >> >>
>> >> >> Regards,
>> >> >> Kun Tao
>> >> >>
>> >> >>
>> >> >> Attached below is the input file:
>> >> >>
>> >> >>
>> >> >> calculation='scf'
>> >> >> restart_mode='from_scratch',
>> >> >> prefix='Gd',
>> >> >> pseudo_dir = './'
>> >> >> outdir='./',
>> >> >> /
>> >> >>
>> >> >> ibrav= 4, celldm(1)= 6.96, celldm(3)= 1.59,
>> >> >> nat= 2, ntyp=1,
>> >> >> nspin = 2,
>> >> >> starting_magnetization(1)=1.0,
>> >> >> ecutwfc=55.0,
>> >> >> ecutrho=220.0,
>> >> >> occupations ='smearing',
>> >> >> smearing ='gauss',
>> >> >> degauss = 0.01,
>> >> >> /
>> >> >>
>> >> >> diagonalization='david',
>> >> >> mixing_beta = 0.3,
>> >> >> conv_thr = 1.0d-8,
>> >> >> /
>> >> >> ATOMIC_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] problem with bands.x and iotk
Dear Users When I am trying to get band structure of example file for si ( http://www.vlab.msi.umn.edu/events/download/tutorial_pwscf_ex.pdf), in nscf step I am getiing this problem. [scs1 at srtmun examples_pwscf_ex]$ pw.x si.nscf.out & [1] 8096 [scs1 at srtmun examples_pwscf_ex]$ # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=1) # ERROR IN: iotk_scan_end (iotk_scan.f90:241) # CVS Revision: 1.23 # foundl # ERROR IN: iotk_close_read (iotk_files.f90:746) # CVS Revision: 1.20 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 [1]+ Exit 1 pw.x < si.nscf.in > si.nscf.out [scs1 at srtmun examples_pwscf_ex]$ >From forum searching, I found that it is due to mismatch of compiler version and latest version of compilers will solve this issue. I have compiled espresso-5.0-GPU on CentOS release 5.5 by using intel-composer_xe_2013.1.117 vesion with gfortan-4.1.2 as secondary compiler. But still I am getting this problem. Can anybody suggest something to overcome this problem? -- With Best Regards Dr. G. Krishna Chaitanya Assistant Professor School of Chemical Sciences SRTM University Nanded-431 606 India. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130313/beb954ce/attachment.html
[Pw_forum] Negative phonon frequencies in rotational modes
Hello everyone, I am making a phonon calculation using ph.x. I have a 2D structure with 5 atoms in the unitcell. I use perodic bounday conditions. My phonon results are all perfectly fine except for one (almost) horizontal band apperaing in the negative region. In the quantum espresso web site I read a notice saying that negative frequencies can arrive for rotational modes of a molecule. When I look at the details of the negative band, it is at the irreducible representation corresponding to A mode, which suggests that it is a rotational mode (I think?) My question is, what is the reason of such an artifact? My structure is not a single molecule but a supercell, so does it also apply to my calculation? Or should I look for something else? Any kind of help is appreciated. Veli -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130313/2bcda8ba/attachment.html
[Pw_forum] big difference between "total magnetization" and "absolute magnetization" for 4f elements
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
> values of "total magnetization" and "absolute magnetization" should be
> nearly the same. However, in my output file, I found a big difference
> between them as following:
>
> total magnetization = 8.00 Bohr mag/cell
> absolute magnetization=15.72 Bohr mag/cell
>
> The good news is that the "absolute magnetization" is close to the
> experimental results (7.86 Bohr mag/atom), the bad news is that the
> "total magnetization" is wrong. Moreover, when I try to calculate the
> magnetic moment on each atom with projwfc.x program, I got about 4.1
> Bohr mag/atom.
>
> Could you give me some suggestions? Any advice are appreciated, thanks!
>
> Regards,
> Kun Tao
>
>
> Attached below is the input file:
>
>
> calculation='scf'
> restart_mode='from_scratch',
> prefix='Gd',
> pseudo_dir = './'
> outdir='./',
> /
>
> ibrav= 4, celldm(1)= 6.96, celldm(3)= 1.59,
> nat= 2, ntyp=1,
> nspin = 2,
> starting_magnetization(1)=1.0,
> ecutwfc=55.0,
> ecutrho=220.0,
> occupations ='smearing',
> smearing ='gauss',
> degauss = 0.01,
> /
>
> diagonalization='david',
> mixing_beta = 0.3,
> conv_thr = 1.0d-8,
> /
> ATOMIC_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] post-processing for band structure
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 structure...-- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 0. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -- done running plotband.x to generate sibands.ps...STOP Error reading file header done /home/user/Desktop/newQE/PP/examples/example01: done I got CRASH report with following message: task # 0 from bands : error # 1 gamma_only case not implemented Only reason I did this example is because I had similar error when I tried to do bands.x for my own example.And got same crash report and of course nothing happened.I cannot produce bands.dat. So I tried to do example to see if I made some error in input files or something like that. Can someone please give me advice, what am I doing wrong? Jelena Pesic
[Pw_forum] problem with bands.x and iotk
> From: giannozz at democritos.it > To: pw_forum at pwscf.org > Date: Fri, 30 Nov 2012 12:48:55 +0100 > Subject: Re: [Pw_forum] ERROR IN: iotk_scan_end (iotk_scan.f90:241) > > On Fri, 2012-11-30 at 16:27 +0530, Bramha Pandey wrote: > > > # FROM IOTK LIBRARY, VERSION 1.2.0 > > # UNRECOVERABLE ERROR (ierr=1) > > # ERROR IN: iotk_scan_end (iotk_scan.f90:241) > > as mentioned no less than 1001 times: this is almost invariably a > gfortran bug. The only solution is to upgrade the compiler. > > P. > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > Date: Wed, 13 Mar 2013 17:35:12 +0530 From: krishnachaitanya.gunt...@gmail.com To: pw_forum at pwscf.org Subject: [Pw_forum] problem with bands.x and iotk Dear Users When I am trying to get band structure of example file for si (http://www.vlab.msi.umn.edu/events/download/tutorial_pwscf_ex.pdf), in nscf step I am getiing this problem. [scs1 at srtmun examples_pwscf_ex]$ pw.x si.nscf.out &[1] 8096[scs1 at srtmun examples_pwscf_ex]$ # FROM IOTK LIBRARY, VERSION 1.2.0# UNRECOVERABLE ERROR (ierr=1)# ERROR IN: iotk_scan_end (iotk_scan.f90:241)# CVS Revision: 1.23 # foundl# ERROR IN: iotk_close_read (iotk_files.f90:746) # CVS Revision: 1.20 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 [1]+ Exit 1 pw.x < si.nscf.in > si.nscf.out[scs1 at srtmun examples_pwscf_ex]$ >From forum searching, I found that it is due to mismatch of compiler version >and latest version of compilers will solve this issue. I have compiled >espresso-5.0-GPU on CentOS release 5.5 by using intel-composer_xe_2013.1.117 >vesion with gfortan-4.1.2 as secondary compiler. But still I am getting this >problem. Can anybody suggest something to overcome this problem? -- With Best Regards Dr. G. Krishna Chaitanya Assistant Professor School of Chemical Sciences SRTM University Nanded-431 606 India. ___ 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/20130313/4ce6fc7c/attachment.html
[Pw_forum] is it orthorhombic or triclinic?
I cannot answer about Materials Studio (few people can afford it). I think it is not just a matter of lattice parameters. The unit cell may be orthorhombic, but the basis may not be invariant for the symmetry operations of orthorhombic space groups. l giorno 06/mar/2013, alle ore 09.50, Krishna chaitanya ha scritto: Dear users I am trying to get optimized geometry of (201) plane of Bi2O3 with three layers. When I cleaved the tetragonal geometry of Bi2O3 crystal through (201) plane, Material Studio software is showing it as triclinic geometry with lattice constants a=13.8295, b=15.4760, c=34.1069 (of which 20angstroms is vacuum), alpha=beta=gamma=90 degrees. But according to crystallographic systems, these constants should belong to orthorhombic rather than triclinic. A triclinic cell with all angles equal to 90? will result in an orthorhombic cell. You can describe it with ibrav=8, celldm(1)=a, celldm(2)=b/a, celldm(3)=c/a. Then how Material studio is showing it as triclinic? -- Eduardo Menendez Proupin Departamento de Fisica, Facultad de Ciencias, Universidad de Chile URL: http://fisica.ciencias.uchile.cl/~emenendez * * -- next part -- 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
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 question is that why "total magnetization" and "absolute
magnetization" differs so much if I want to force two atoms into a
ferromagnetic configuration.
Any suggestions? Thanks!
With regards,
Kun Tao
On 13 March 2013 11:14, Andrei Malashevich
wrote:
> If you want to model antiferromagnetic structure, you should define two
> types of atoms, Gd1 and Gd2.
> Change ntyp to 2. Use, e.g.,
> 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 0.25
> Gd2 0.6667 0. 0.75
>
>
> On Wed, Mar 13, 2013 at 11:05 AM, ?? wrote:
>>
>> Hi,
>>
>> Yes, the bulk Gd without Hubbard U is antiferromagnetic. If I set the
>> two atoms in the unit cell to be antiferromagnetic, the "total
>> magnetization" should be equal to zero, and the "absolute
>> magnetization" is what I have gotten. Now, however, the "total
>> magnetization" is not zero. Could you give me some suggestions?
>> Thanks!
>>
>> With regards,
>> Kun Tao
>>
>> On 13 March 2013 10:48, Stefano de Gironcoli wrote:
>> > 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
>> >> values of "total magnetization" and "absolute magnetization" should be
>> >> nearly the same. However, in my output file, I found a big difference
>> >> between them as following:
>> >>
>> >> total magnetization = 8.00 Bohr mag/cell
>> >> absolute magnetization=15.72 Bohr mag/cell
>> >>
>> >> The good news is that the "absolute magnetization" is close to the
>> >> experimental results (7.86 Bohr mag/atom), the bad news is that the
>> >> "total magnetization" is wrong. Moreover, when I try to calculate the
>> >> magnetic moment on each atom with projwfc.x program, I got about 4.1
>> >> Bohr mag/atom.
>> >>
>> >> Could you give me some suggestions? Any advice are appreciated, thanks!
>> >>
>> >> Regards,
>> >> Kun Tao
>> >>
>> >>
>> >> Attached below is the input file:
>> >>
>> >>
>> >> calculation='scf'
>> >> restart_mode='from_scratch',
>> >> prefix='Gd',
>> >> pseudo_dir = './'
>> >> outdir='./',
>> >> /
>> >>
>> >> ibrav= 4, celldm(1)= 6.96, celldm(3)= 1.59,
>> >> nat= 2, ntyp=1,
>> >> nspin = 2,
>> >> starting_magnetization(1)=1.0,
>> >> ecutwfc=55.0,
>> >> ecutrho=220.0,
>> >> occupations ='smearing',
>> >> smearing ='gauss',
>> >> degauss = 0.01,
>> >> /
>> >>
>> >> diagonalization='david',
>> >> mixing_beta = 0.3,
>> >> conv_thr = 1.0d-8,
>> >> /
>> >> ATOMIC_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] big difference between "total magnetization" and "absolute magnetization" for 4f elements
If you want to model antiferromagnetic structure, you should define two
types of atoms, Gd1 and Gd2.
Change ntyp to 2. Use, e.g.,
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 0.25
Gd2 0.6667 0. 0.75
On Wed, Mar 13, 2013 at 11:05 AM, ?? wrote:
> Hi,
>
> Yes, the bulk Gd without Hubbard U is antiferromagnetic. If I set the
> two atoms in the unit cell to be antiferromagnetic, the "total
> magnetization" should be equal to zero, and the "absolute
> magnetization" is what I have gotten. Now, however, the "total
> magnetization" is not zero. Could you give me some suggestions?
> Thanks!
>
> With regards,
> Kun Tao
>
> On 13 March 2013 10:48, Stefano de Gironcoli wrote:
> > 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
> >> values of "total magnetization" and "absolute magnetization" should be
> >> nearly the same. However, in my output file, I found a big difference
> >> between them as following:
> >>
> >> total magnetization = 8.00 Bohr mag/cell
> >> absolute magnetization=15.72 Bohr mag/cell
> >>
> >> The good news is that the "absolute magnetization" is close to the
> >> experimental results (7.86 Bohr mag/atom), the bad news is that the
> >> "total magnetization" is wrong. Moreover, when I try to calculate the
> >> magnetic moment on each atom with projwfc.x program, I got about 4.1
> >> Bohr mag/atom.
> >>
> >> Could you give me some suggestions? Any advice are appreciated, thanks!
> >>
> >> Regards,
> >> Kun Tao
> >>
> >>
> >> Attached below is the input file:
> >>
> >>
> >> calculation='scf'
> >> restart_mode='from_scratch',
> >> prefix='Gd',
> >> pseudo_dir = './'
> >> outdir='./',
> >> /
> >>
> >> ibrav= 4, celldm(1)= 6.96, celldm(3)= 1.59,
> >> nat= 2, ntyp=1,
> >> nspin = 2,
> >> starting_magnetization(1)=1.0,
> >> ecutwfc=55.0,
> >> ecutrho=220.0,
> >> occupations ='smearing',
> >> smearing ='gauss',
> >> degauss = 0.01,
> >> /
> >>
> >> diagonalization='david',
> >> mixing_beta = 0.3,
> >> conv_thr = 1.0d-8,
> >> /
> >> ATOMIC_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
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[Pw_forum] big difference between "total magnetization" and "absolute magnetization" for 4f elements
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
between them as following:
total magnetization = 8.00 Bohr mag/cell
absolute magnetization=15.72 Bohr mag/cell
The good news is that the "absolute magnetization" is close to the
experimental results (7.86 Bohr mag/atom), the bad news is that the
"total magnetization" is wrong. Moreover, when I try to calculate the
magnetic moment on each atom with projwfc.x program, I got about 4.1
Bohr mag/atom.
Could you give me some suggestions? Any advice are appreciated, thanks!
Regards,
Kun Tao
Attached below is the input file:
calculation='scf'
restart_mode='from_scratch',
prefix='Gd',
pseudo_dir = './'
outdir='./',
/
ibrav= 4, celldm(1)= 6.96, celldm(3)= 1.59,
nat= 2, ntyp=1,
nspin = 2,
starting_magnetization(1)=1.0,
ecutwfc=55.0,
ecutrho=220.0,
occupations ='smearing',
smearing ='gauss',
degauss = 0.01,
/
diagonalization='david',
mixing_beta = 0.3,
conv_thr = 1.0d-8,
/
ATOMIC_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] bands_FS.x Unknown----ferimi surface problem
During the fermi surface plot , in the last step of bands_FS.x , I found a problem as follows, could you give some hints ? forrtl: severe (59): list-directed I/O syntax error, unit 5, file stdin Image PCRoutineLineSource bands_FS.x 004890FD Unknown Unknown Unknown bands_FS.x 00487C05 Unknown Unknown Unknown I?am looking forward to your kindly suggestions. Xiaoqiu The last step in the script is : . cat kvecs_$Sysname >>$name.nscf.in $MPIDIR/mpirun -np $NP -machinefile $CURDIR/.nodelist $EXEDIR/pw.x< $name.nscf.in >$name.nscf.out ###(using bands_FS.x to transform the kpoints and their eigenvalues to the .bxsf form for xcrysden## # prepare input data (input_FS, Bands.out)for bands_FS mv $name.nscf.out Bands_NSP.out cat > input_FS <bands_fs.out mv Bands_FS.bxsf $name.fs_NSP.bxsf #$ECHO " Fermi surface plot: use 'xcrysden --bxsf $name.fs_NSP.bxsf' to plot ...\c" #$ECHO" done" ### -- 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
Dear all users, Recently I have done some PDOS calculation on graphane, The problem is that for those occupied states, the total PDOS of all atoms equals well with that given in the .pdos.pdos.tot, while, for those unoccupied states, the total PDOS of all atoms is about half 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 part -- A non-text attachment was scrubbed... Name: dos.eps Type: application/octet-stream Size: 61448 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130313/f9ecda42/attachment.obj
