[Pw_forum] Transformation from xtl to ATOMIC_POSITIONS (alat/crystal)
You may save your file in VASP format. Then, you can copy the atomic_positions. On Mon, Mar 3, 2014 at 8:11 PM, Winfred Mulwa wrote: > Dear all, > I have created a supercell using VESTA. my final file is in xtl > form. please tell me, how do i change this to atomic_positions > (alat/crystal). > Regards. > Mulwa Winfred. > D Phil Student, Computational Material Science Group, > University of Eldoret, > Eldoret, Kenya. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Yun Wang Research Fellow Centre for Clean Environment and Energy Griffith School of Environment Gold Coast Campus, Griffith University QLD 4222, Australia Tel:(61-7) 5552 8456 Fax:(61-7) 5552 8067 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140303/7ddc2bf5/attachment.html
[Pw_forum] Noncollinear magnetization and spin orbit coupling problem on Energy convergence and Spin
8
>> >> Bi 0.500045179 0.500045262 0.298539398
> >>> Se 0.666727117 0.63441 0.332477455
> >>> Se 0.166681746 0.63493 0.332477478
>> >> Se 0.166681629 0.833408578 0.332477478
>> >> Se 0.666726948 0.833408578 0.332477478
> >>> Bi 0.63498 0.166681691 0.366247219
> >>> Bi 0.833408983 0.166681691 0.366247219
>> >> Bi 0.833408867 0.666726943 0.366247219
>> >> Bi 0.63441 0.666726883 0.366247266
>> >> Se 3.44477E-08 0.500045237 0.394371017
>> >> Se 0.50004532 -1.51013E-070.394371017
>> >> Se 0.500045204 0.500045237 0.394371017
>> >> Se 5E-16 3E-16 0.394371148
>> >> Se 0.166681762 0.63525 0.438001919
>> >> Se 0.166681646 0.833408563 0.438001919
>> >> Se 0.666726916 0.833408563 0.438001919
>> >> Se 0.666727117 0.63441 0.438001924
>> >> Bi 0.63644 0.166681764 0.466101291
>> >> Bi 0.83340891 0.166681764 0.466101291
>> >> Bi 0.833408794 0.666726797 0.466101291
>> >> Bi 0.63441 0.666726883 0.466101294
>> >> Se 5E-16 4E-16 0.5
>> >> Se -1.1658E-07 0.500045162 0.5
>> >> Se 0.500045395 5E-16 0.5
>> >> Se 0.500045279 0.500045162 0.5
> >>> Bi 0.666727117 0.63441 0.533898706
> >>> Bi 0.166681764 0.63527 0.533898709
>> >> Bi 0.166681648 0.83340856 0.533898709
>> >> Bi 0.666726914 0.83340856 0.533898709
> >>> Se 0.63441 0.666726883 0.561998076
> >>> Se 0.63642 0.166681762 0.561998081
>> >> Se 0.833408912 0.166681762 0.561998081
>> >> Se 0.833408796 0.666726799 0.561998081
>> >> Se 7E-16 5E-16 0.605628852
>> >> Se -2.67539E-070.500045087 0.605628983
>> >> Se 0.50004547 1.51013E-07 0.605628983
>> >> Se 0.500045354 0.500045087 0.605628983
>> >> Bi 0.666727117 0.63441 0.633752734
>> >> Bi 0.166681691 0.63381 0.633752781
>> >> Bi 0.166681575 0.833408634 0.633752781
>> >> Bi 0.66672706 0.833408634 0.633752781
>> >> Se 0.6361 0.166681746 0.667522522
>> >> Se 0.833408928 0.166681746 0.667522522
>> >> Se 0.833408812 0.666726831 0.667522522
>> >> Se 0.63441 0.666726883 0.667522545
> >>> Bi -3.16627E-070.500045062 0.701460602
> >>> Bi 0.500045495 2.00018E-07 0.701460602
> >>> Bi 0.500045379 0.500045062 0.701460602
> >>> Bi 7E-16 6E-16 0.701460635
> >>> Se 0.166681597 0.63195 0.729493332
> >>> Se 0.166681481 0.833408728 0.729493332
> >>> Se 0.666727246 0.833408728 0.729493332
> >>> Se 0.666727117 0.63441 0.729493388
> >>> K_POINTS {automatic}
> >>> 3 3 1 0 0 0
> >>>
> >>>
> >>> I wonder has any meet this problem before and can give me some
> >>> suggestion on it?
> >>>
> >>> PS: I've tried increase degauss to 0.05Ryd and decrease
>>>> mixing_beta to
> >>> 0.05 which doesn't help
> >>>
> >>> Best Regard
> >>>
>> >> Xiao Shi
>> >> Department of Chemistry
> >>> Princeton University
> >>>
>> >>
> >>>
> >>>
> >>>
> >> >___
>> >> Pw_forum mailing list
>> >> Pw_forum at pwscf.org
> >>> http://pwscf.org/mailman/listinfo/pw_forum
> >>>
> >>
> >>
> >>
> >>--
> >>Mulwa Winfred.
> >>D Phil Student, Computational Material Science Group,
> >>University of Eldoret,
> >>Eldoret, Kenya.
> >
> >
> >
> >
> >
> >
> >Best
> >Xiao Shi
> >Department of Chemistry
> >Princeton University
> >
> >
> >___
> >Pw_forum mailing list
> >Pw_forum at pwscf.org
> >http://pwscf.org/mailman/listinfo/pw_forum
>
>--
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] Fwd: Noncollinear magnetization and spin orbit
Hi Raul Did you mean the version of my QE? it's the 5.0.2 On Mon, 3 Mar 2014 07:20:44 Raul Escamilla Guerrero wrote: >Exist a upgrade EPW program? (higher that 2.3.6) > >Dr. Raul Escamilla Guerrero email: rauleg at unam.mx > Universidad Nacional Autonoma de Mexico Phone: +52 55 5622 4635 > Instituto de Investigaciones en Materiales FAX: +52 55 5616 1251 > Circuito Exterior, Ciudad Universitaria > Apartado Postal 70-360 > Mexico, D.F., 04510, MEXICO Best Xiao Shi Dept. of Chemstry, Princeton University -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140303/c59219a5/attachment.html
[Pw_forum] Fwd: Noncollinear magnetization and spin orbit
91
Bi 0.83340891 0.166681764 0.466101291
Bi 0.833408794 0.666726797 0.466101291
Bi 0.63441 0.666726883 0.466101294
Se 5E-16 4E-16 0.5
Se -1.1658E-07 0.500045162 0.5
Se 0.500045395 5E-16 0.5
Se 0.500045279 0.500045162 0.5
Bi 0.666727117 0.63441 0.533898706
Bi 0.166681764 0.63527 0.533898709
Bi 0.166681648 0.83340856 0.533898709
Bi 0.666726914 0.83340856 0.533898709
Se 0.63441 0.666726883 0.561998076
Se 0.63642 0.166681762 0.561998081
Se 0.833408912 0.166681762 0.561998081
Se 0.833408796 0.666726799 0.561998081
Se 7E-16 5E-16 0.605628852
Se -2.67539E-070.500045087 0.605628983
Se 0.50004547 1.51013E-07 0.605628983
Se 0.500045354 0.500045087 0.605628983
Bi 0.666727117 0.63441 0.633752734
Bi 0.166681691 0.63381 0.633752781
Bi 0.166681575 0.833408634 0.633752781
Bi 0.66672706 0.833408634 0.633752781
Se 0.6361 0.166681746 0.667522522
Se 0.833408928 0.166681746 0.667522522
Se 0.833408812 0.666726831 0.667522522
Se 0.63441 0.666726883 0.667522545
Bi -3.16627E-070.500045062 0.701460602
Bi 0.500045495 2.00018E-07 0.701460602
Bi 0.500045379 0.500045062 0.701460602
Bi 7E-16 6E-16 0.701460635
Se 0.166681597 0.63195 0.729493332
Se 0.166681481 0.833408728 0.729493332
Se 0.666727246 0.833408728 0.729493332
Se 0.666727117 0.63441 0.729493388
K_POINTS {automatic}
3 3 1 0 0 0
I wonder has any meet this problem before and can give me some suggestion on it?
PS: I've tried increase degauss to 0.05Ryd and decrease mixing_beta to 0.05
which doesn't help
-
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[Pw_forum] Constrained magnetic calculation
Dear all, I am doing spin polarized calculations on a multiferroic compound . In some cases I am doing constrained magnetic calculations to get the Low-spin and High-spin state . For this I am using constrained_magnetization='atomic' starting_magnetization(1) = 5.0 starting_magnetization(2) = -3.0 starting_magnetization(3) = 0.0 starting_magnetization(4) = 0.0 lambda =0,5,10,20,25,etc Atom 3 and 4 are non magnet. As I am increasing the Lambda value the energy increasing linearly although I am getting the correct total_mag but the absolute magnetization also increasing linearly both in Low-spin and High-spin case. So I do not understand how to choose a correct LAMBDA value in the constrained magnetisation. Any help will be highly appreciated. Regards Paresh Chandra Rout Research Scholar Indian Institute of Science education and research ,Bhopal -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140303/c9c35702/attachment.html
[Pw_forum] X crysden of ZrO2 from doped TiO2
Dear Ayedun Funmilayo,
Adding to the answer of Paolo - after I converted some special
characters into whitespace. What I was wondering, why do you have more k
points into the third direction when the corresponding real-space lattice
vector is the longest one? Shouldn't it be the opposite, this being more
or less an isotropic crystal? Maybe I have misunderstood something here
though.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
On Mon, 3 Mar 2014, funmi ayedun wrote:
> Dear all,
> I am working on rutile TiO2 for my PhD research work. I have gotten my band
> gap energy as well as viewing the structure using? Xcrysden? for this
> calculation. Then, I decide to dope TiO2 with Zr using this composition:
> $Ti_{1-x}Zr_ {x}O_{2}.$ I have successively gotten? my results for the
> values of x = 0.25, 0.50 and 0.75. Then, I proceeded to make my x = 1,
> where? I now have ZrO2. But I ran into trouble because I could not view this
> structure using xcrysden. please help me to get this problem solved. I have
> my input file below:
> &control
> calculation = 'scf',
> prefix='ZrO2'
> pseudo_dir='./',
> outdir='./',
> /
> &system
> ibrav=6, celldm(1)=? 9.072 celldm(3)= 1.2768,
> ? nat=12, ntyp=2,occupations='smearing', smearing='marzari-vanderbilt',
> degauss= 0.01
> ? ecutwfc= 100.0, ecutrho = 600.0
> ? /
> &electrons
> ?mixing_beta = 0.7
> ?diagonalization='davidson'
> conv_thr =? 1.0d-8
> /
> ATOMIC_SPECIES
> O? 15.994? O.pbe-n-kjpaw_psl.0.1.UPF
> Zr 91.224? Zr.pbe-spn-kjpaw_psl.0.2.3.UPF
> ATOMIC_POSITIONS
> Zr?? 0.0?? 0.0?? 0.090519367
> Zr?? 0.5?? 0.5?? 0.409433381
> O??? 0.300380806?? 0.300380806?? 0.090308778
> O??? 0.699619194?? 0.699619194?? 0.090308778
> O??? 0.199445385?? 0.800554615?? 0.409867331
> O??? 0.800554615?? 0.199445385?? 0.409867331
> Zr?? 0.0?? 0.0?? 0.728919716
> Zr?? 0.5?? 0.5?? 1.047902306
> O??? 0.300619301?? 0.300619301?? 0.728712349
> O??? 0.699380699?? 0.699380699?? 0.728712349
> O??? 0.199442876?? 0.800557124?? 1.047924157
> O??? 0.800557124?? 0.199442876?? 1.047924157
> K_POINTS (automatic)
> 5 5 14? 1? 1? 1
>
> While waiting for your response, I say big thanks.
> Mrs. Ayedun Funmilayo,
> Department of Physics,
> Federal University of Agriculture, Abeokuta,
> Ogun State ,
> Nigeria.
>
>
[Pw_forum] Fixing atoms in vc-relax
Hello, I am trying to fix some atoms in a vc-relax simulation, i.e., I want the relative positions of these atoms to remain the same during vc-relaxation. I specified 0 0 0 next to the atomic positions of these atoms. However their relative positions do change. I have tried giving the coordinates of these atoms in both crystal and angstrom units with no luck. Their relative positions do remain constant in a relax simulation but not in a vc-relax simulation. Does anyone know what might be the problem? Thanks, Sridhar Purdue University, West Lafayette, IN 47906 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140303/2ec5ee9c/attachment.html
[Pw_forum] Transformation from xtl to ATOMIC_POSITIONS (alat/crystal)
Dear Mulwa Winfred, Adding to Yun Wang's answer, you can also use VESTA to save the structure in the "p1" format, so far as I remember. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935 On Mon, 3 Mar 2014, Winfred Mulwa wrote: > Dear all, > I have created a supercell using VESTA. my final file is in xtl > form. please tell me, how do i change this to atomic_positions > (alat/crystal). > Regards. > Mulwa Winfred. > D Phil Student, Computational Material Science Group, > University of Eldoret, > Eldoret, Kenya. >
[Pw_forum] Constrained magnetic calculation
On 03/03/2014 12:39 PM, paresh rout wrote: > Dear all, > I am doing spin polarized calculations on a multiferroic > compound . In some cases I am doing constrained magnetic calculations > to get the Low-spin and High-spin state . For this I am using > constrained_magnetization='atomic' > starting_magnetization(1) = 5.0 > starting_magnetization(2) = -3.0 > starting_magnetization(3) = 0.0 > starting_magnetization(4) = 0.0 > lambda =0,5,10,20,25,etc > + Variable: starting_magnetization(i), i=1,ntyp Type: REAL Description:starting spin polarization on atomic type 'i' in a spin polarized calculation.*Values range between -1 (all spins** ** down for the valence electrons of atom type 'i') to 1** ** (all spins up)*. Breaks the symmetry and provides a starting point for self-consistency. The default value is zero, BUT a value MUST be specified for AT LEAST one atomic type in spin polarized calculations, unless you constrain the magnetization (see "tot_magnetization" and "constrained_magnetization"). Note that if you start from zero initial magnetization, you will invariably end up in a nonmagnetic (zero magnetization) state. If you want to start from an antiferromagnetic state, you may need to define two different atomic species corresponding to sublattices of the same atomic type. starting_magnetization is ignored if you are performing a non-scf calculation, if you are restarting from a previous run, or restarting from an interrupted run. If you fix the magnetization with "tot_magnetization", you should not specify starting_magnetization. + kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5 -- next part ------ An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140303/af19e86e/attachment.html
[Pw_forum] Transformation from xtl to ATOMIC_POSITIONS (alat/crystal)
Dear all, I have created a supercell using VESTA. my final file is in xtl form. please tell me, how do i change this to atomic_positions (alat/crystal). Regards. Mulwa Winfred. D Phil Student, Computational Material Science Group, University of Eldoret, Eldoret, Kenya. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140303/5f53351c/attachment.html
[Pw_forum] Noncollinear magnetization and spin orbit coupling problem on Energy convergence and Spin
What happens without the O2 molecule? P.
On Sat, 2014-03-01 at 19:30 +, Xiao Shi wrote:
> Hi Mulwa and other PW users
>
>
>
>
> Thanks for your advise. However, the same problem still happens.
>
>
> Has anyone met this kind of situation before? I'm wondering if this is
> the problem of the system or I didn't set the correct parameters.
>
>
>
>
> On Wed, 26 Feb 2014 2:56pm Winfred Mulwa
> wrote
>
>
> >Try to set conv_thr = 1.0 d -4 in the namelist electrons
> >On Tue, Feb 25, 2014 at 11:41 PM, Xiao Shi
> wrote:
> >
> >> Dear PW users
> >>
> >> I'm doing calculations on Bi2Se3 system and get some problem with
> the
> >> magnetization of this system.
> >> As Bi2Se3 is a topological insulator, I need large spin orbit
> coupling
> >> effect which means I need to do noncollinear calculation.
> >>
> >> After adding O2 molecule on the surface, I did spin polarization
> >> calculation where the energy doesn't converge and the system goes
> into
> >> anti-ferromagnetic like shown below:
> >>
> >>
> >> total energy = -5045.36386241 Ry
> >> Harris-Foulkes estimate = -5045.36391863 Ry
> >> estimated scf accuracy< 0.1751 Ry
> >>
> >> total magnetization =-0.00 0.00 2.00 Bohr
> mag/cell
> >> absolute magnetization= 3.42 Bohr mag/cell
> >>
> >>
> >> If I continue for more steps, it will grows into very large
> >> anti-ferromagnetic like 20 Bohr mag/cell for absolute magnetization
> which
> >> is unphysical. The O2 I placed is far away from the surface and
> there
> >> shouldn't be any spin polarization for pristine surface in reality.
> Also
> >> the total energy doesn't change monotonically.
> >>
> >>
> >> The input file is listed below:
> >> This is a supercell system of Bi2Se3 with 2*2 in the hcp lattice
> and there
> >> are 15 layers of atom for the slab with vacuum larger than 20ans
> (O2 is at
> >> least 10ans away from the slab)
> >>
> >> &system
> >>ibrav=4,
> >>celldm(1)=15.992,
> >>celldm(3)=6.555356882,
> >>nat=62,
> >>ntyp=3,
> >>ecutwfc=30.0,
> >>ecutrho=300.0,
> >>occupations='smearing',
> >>degauss=0.002,
> >>noncolin=.true.,
> >>lspinorb=.true.,
> >>starting_magnetization(1)=-0.001,
> >>starting_magnetization(2)=0.001,
> >>starting_magnetization(3)=0.5,
> >>london=.true.
> >>starting_spin_angle=.true.
> >>nosym=.true.
> >> /
> >> &electrons
> >> mixing_beta=0.2
> >>
> >> ATOMIC_SPECIES
> >> Bi 208.98 Bi.rel-pbe-dn-rrkjus.UPF
> >> Se 78.96 Se.rel-pbe-n-rrkjus_psl.0.2.UPF
> >> O 16.00 O.rel-pbe-n-rrkjus_psl.0.1.UPF
> >> ATOMIC_POSITIONS {crystal}
> >> O 0.582808125 0.518307602 0.030071968
> >> O 0.438796581 0.511316952 0.033700923
> >> Se 0.63441 0.666726883 0.270506612
> >> Se 0.63312 0.166681597 0.270506668
> >> Se 0.833409077 0.166681597 0.270506668
> >> Se 0.833408961 0.666727129 0.270506668
> >> Bi 4E-16 3E-16 0.298539365
> >> Bi 8.34671E-08 0.500045262 0.298539398
> >> Bi 0.500045295 -2.00018E-070.298539398
> >> Bi 0.500045179 0.500045262 0.298539398
> >> Se 0.666727117 0.63441 0.332477455
> >> Se 0.166681746 0.63493 0.332477478
> >> Se 0.166681629 0.833408578 0.332477478
> >> Se 0.666726948 0.833408578 0.332477478
> >> Bi 0.63498 0.166681691 0.366247219
> >> Bi 0.833408983 0.166681691 0.366247219
> >> Bi 0.833408867 0.666726943 0.366247219
> >> Bi 0.63441 0.666726883 0.366247266
> >> Se 3.44477E-08 0.500045237 0.394371017
> >> Se 0.50004532 -1.51013E-070.394371017
> >> Se 0.500045204 0.500045237 0.394371017
> >> Se 5E-16 3E-16 0.394371148
> >> Se 0.166681762 0.63525 0.438001919
> >> Se 0.166681646 0.833408563 0.438001919
> >> Se 0.666726916 0.833408563 0.438001919
> >> Se 0.666727117 0.63441 0.438001924
> >> Bi 0.63644 0.166681764 0.466101291
> >> Bi 0.83340891 0.166681764 0.466101291
> >> Bi 0.833408794 0.666726797 0.466101291
> >> Bi 0.63441 0.666726883 0.466101294
> >> Se 5E-16 4E-16 0.5
> >> Se -1.1658E-07 0.500045162 0.5
> >> Se 0.500045395 5E-16 0.5
> >> Se 0.500045279 0.500045162 0.5
> >> Bi 0.666727117 0.63441 0.533898706
> >> Bi 0.166681764 0.63527 0.533898709
> >> Bi 0.166681648 0.83340856 0.533898709
> >> Bi 0.666726914 0.83340856 0.533898709
> >> Se 0.63441 0.666726883 0.561998076
> >> Se 0.63642 0.166681762 0.561998081
> >> Se 0.833408912 0.166681762 0.561998081
> >> Se 0.833408796 0.666726799 0.561998081
> >> Se
[Pw_forum] Fixing atoms in vc-relax
Dear Sridhar Sadasivam, Fixing atoms by specifying trailing zeros leads to fixing atomic coordinates within the cell, i.e., their fractional coordinates. When doing 'relax' type of calculation, keeping fractional coordinates unchanged is equivalent to keeping Cartesian coordinates the same, thus distances between the fixed atoms are preserved. Situation becomes different in case of 'vc-relax', now the cell parameters may change, and even if the fractional coordinates of some atoms remain unchanged, their Cartesian coordinates are likely to change as well as the distances between the 'fixed' atoms. HTH, Maxim. 2014-03-03 10:14 GMT+01:00 Sridhar Sadasivam : > Hello, > > I am trying to fix some atoms in a vc-relax simulation, i.e., I want the > relative positions of these atoms to remain the same during vc-relaxation. > I specified 0 0 0 next to the atomic positions of these atoms. However > their relative positions do change. I have tried giving the coordinates of > these atoms in both crystal and angstrom units with no luck. > > Their relative positions do remain constant in a relax simulation but not > in a vc-relax simulation. Does anyone know what might be the problem? > > Thanks, > Sridhar > Purdue University, > West Lafayette, IN 47906 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Best regards, Dr. Maxim N. Popov Materials center Leoben (MCL), Leoben, Austria. -- next part ------ An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140303/16ee9945/attachment.html
[Pw_forum] electron-phonon coupling for specific modes
Dear All, I am trying to figure out how to calculate the electron-phonon coupling coefficient for specific modes of surface adsorbates. I tested the bulk materials, and espresso works perfectly. Since I am only interested in some modes of surface adsorbates, I need to specify the mode to calculate. But the calculator skips the electron-phonon coupling part right after the linear response calculation of phonon modes. What I did is to give nat_todo=1 and specify the atom index in the input file for ph.x to calculate the coupling coefficient. I went the source code of elphon.f90, and found that it was hard coded that it will exit from the elphon calculation if not all of the modes are calculated (IF (.NOT.done_elph(irr)) RETURN). So the question is whether there is a way to specify the mode I need. It does not make sense to calculate all the modes for substrate atoms. Thanks, Hongliang -- Hongliang Xin Postdoc SUNCAT SLAC National Accelerator Laboratory Stanford University Phone: (734) 474-3629 E-mail: hxin at slac.stanford.edu hongliang06 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140303/0ea6e3da/attachment.html
[Pw_forum] X crysden of ZrO2 from doped TiO2
On Mon, 2014-03-03 at 00:15 -0800, funmi ayedun wrote: > But I ran into trouble because I could not view this structure using > xcrysden. please help me to get this problem solved. I have my input > file below: it works for me (xcrysden v.1.5.53 contained in debian 7.4) P. > > &control > calculation = 'scf', > prefix='ZrO2' > pseudo_dir='./', > outdir='./', > / > &system > ibrav=6, celldm(1)= 9.072 celldm(3)= 1.2768, > nat=12, ntyp=2,occupations='smearing', > smearing='marzari-vanderbilt', degauss= 0.01 > ecutwfc= 100.0, ecutrho = 600.0 > / > &electrons > mixing_beta = 0.7 > diagonalization='davidson' > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > O 15.994 O.pbe-n-kjpaw_psl.0.1.UPF > Zr 91.224 Zr.pbe-spn-kjpaw_psl.0.2.3.UPF > ATOMIC_POSITIONS > Zr 0.0 0.0 0.090519367 > Zr 0.5 0.5 0.409433381 > O0.300380806 0.300380806 0.090308778 > O0.699619194 0.699619194 0.090308778 > O0.199445385 0.800554615 0.409867331 > O0.800554615 0.199445385 0.409867331 > Zr 0.0 0.0 0.728919716 > Zr 0.5 0.5 1.047902306 > O0.300619301 0.300619301 0.728712349 > O0.699380699 0.699380699 0.728712349 > O0.199442876 0.800557124 1.047924157 > O0.800557124 0.199442876 1.047924157 > K_POINTS (automatic) > 5 5 14 1 1 1 > > > While waiting for your response, I say big thanks. > Mrs. Ayedun Funmilayo, > Department of Physics, > Federal University of Agriculture, Abeokuta, > Ogun State , > Nigeria. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Fwd: Noncollinear magnetization and spin orbit coupling problem on Energy convergence and Spin
Exist a upgrade EPW program? (higher that 2.3.6) Dr. Raul Escamilla Guerrero email: rauleg at unam.mx Universidad Nacional Autonoma de Mexico Phone: +52 55 5622 4635 Instituto de Investigaciones en Materiales FAX: +52 55 5616 1251 Circuito Exterior, Ciudad Universitaria Apartado Postal 70-360 Mexico, D.F., 04510, MEXICO -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140303/d7f89373/attachment.html
[Pw_forum] X crysden of ZrO2 from doped TiO2
Dear all,
I am working on rutile TiO2 for my PhD research work. I have gotten my
band gap energy as well as viewing the structure using? Xcrysden? for this
calculation. Then, I decide
to dope TiO2 with Zr using this composition: $Ti_{1-x}Zr_ {x}O_{2}.$ I have
successively gotten? my results for the values of x = 0.25, 0.50 and 0.75.
Then, I proceeded to make my x = 1, where? I now have ZrO2. But I ran into
trouble because I could not view this structure using xcrysden. please help me
to get this
problem solved. I have my input file below:
&control
calculation = 'scf',
prefix='ZrO2'
pseudo_dir='./',
outdir='./',
/
&system
ibrav=6, celldm(1)=? 9.072 celldm(3)= 1.2768,
? nat=12, ntyp=2,occupations='smearing', smearing='marzari-vanderbilt',
degauss= 0.01
? ecutwfc= 100.0, ecutrho = 600.0
? /
&electrons
?mixing_beta = 0.7
?diagonalization='davidson'
conv_thr =? 1.0d-8
/
ATOMIC_SPECIES
O? 15.994? O.pbe-n-kjpaw_psl.0.1.UPF
Zr 91.224? Zr.pbe-spn-kjpaw_psl.0.2.3.UPF
ATOMIC_POSITIONS
Zr?? 0.0?? 0.0?? 0.090519367
Zr?? 0.5?? 0.5?? 0.409433381
O??? 0.300380806?? 0.300380806?? 0.090308778
O??? 0.699619194?? 0.699619194?? 0.090308778
O??? 0.199445385?? 0.800554615?? 0.409867331
O??? 0.800554615?? 0.199445385?? 0.409867331
Zr?? 0.0?? 0.0?? 0.728919716
Zr?? 0.5?? 0.5?? 1.047902306
O??? 0.300619301?? 0.300619301?? 0.728712349
O??? 0.699380699?? 0.699380699?? 0.728712349
O??? 0.199442876?? 0.800557124?? 1.047924157
O??? 0.800557124?? 0.199442876?? 1.047924157
K_POINTS (automatic)
5 5 14? 1? 1? 1
While waiting for your response, I say big thanks.
Mrs. Ayedun Funmilayo,
Department of Physics,
Federal University of Agriculture, Abeokuta,
Ogun State ,
Nigeria.
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