[Pw_forum] convergence test for chromium
Dear Lorenzo paulatto I did not understand what you said but i am using ecutrho=10*ecutwfc. On Wed, Sep 30, 2009 at 9:30 PM, Lorenzo Paulatto wrote: > In data 30 settembre 2009 alle ore 17:48:41, udayagiri sai babu > ha scritto: > > > Dear all > > I did convergence tests for chromium. The ecut value i obtained for > > energy converged to 1mRyd is 60Ryd! which i believe is very high for an > > Ultra Soft PP can somebody tell me if i am doing something wrong. Given > > below are my > > sample input file and ecut vs total energy. > > Dear Udayagiri, > what about the cutoff for charge density? > One good procedure to find a nicely converged cutoff is to increase > ecutwfc until it converges than set ecutrho to 4*ecutwfc and reduce > ecutwfc keeping ecutrho fixed. > > Maybe you can fix ecutrho to 240 and see how low you can go with ecutwfc > > best regards > > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/> > > *** save italian brains *** > http://saveitalianbrains.wordpress.com/ > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- U.Saibabu PhD student, Deformation mechanisms modeling group, Materials engineering department, IISc Bangalore, India. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090930/6f5b1b29/attachment.htm
[Pw_forum] convergence test for chromium
Dear all
I did convergence tests for chromium. The ecut value i obtained for energy
converged to 1mRyd is 60Ryd! which i believe is very high for an Ultra Soft
PP can somebody tell me if i am doing something wrong. Given below are my
sample input file and ecut vs total energy.
calculation = 'scf',
restart_mode='from_scratch',
outdir='/home/sai/softwares/espresso-4.0.1/workspace/temp',
prefix='chromium'
pseudo_dir='/home/sai/softwares/espresso-4.0.1/pseudo/',
/
ibrav=3
celldm(1)=5.45,
nat=1,
ntyp=1
ecutwfc=15,
ecutrho=150,
occupations='smearing',
smearing='mp',
degauss=0.005000
/
conv_thr=1.D-8,
diagonalization='david',
mixing_mode='plain',
mixing_beta= 0.3
electron_maxstep=1000
/
ATOMIC_SPECIES
Cr 51.9961 Cr.pbe-sp-van.UPF
ATOMIC_POSITIONS (crystal)
Cr 0.0.0.
K_POINTS {automatic}
12 12 12 0 0 0
ecutenergy
15-171.52805273
20-173.85044031
25-174.14015464
30-174.15592557
35-174.16252481
40-174.17616814
45-174.18792735
50-174.19506225
55-174.19773267
60-174.19824847
--
U.Saibabu
PhD student,
Deformation mechanisms modeling group,
Materials engineering department,
IISc Bangalore,
India.
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[Pw_forum] convergence test for chromium
In data 30 settembre 2009 alle ore 17:48:41, udayagiri sai babu ha scritto: > Dear all > I did convergence tests for chromium. The ecut value i obtained for > energy converged to 1mRyd is 60Ryd! which i believe is very high for an > Ultra Soft PP can somebody tell me if i am doing something wrong. Given > below are my > sample input file and ecut vs total energy. Dear Udayagiri, what about the cutoff for charge density? One good procedure to find a nicely converged cutoff is to increase ecutwfc until it converges than set ecutrho to 4*ecutwfc and reduce ecutwfc keeping ecutrho fixed. Maybe you can fix ecutrho to 240 and see how low you can go with ecutwfc best regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
[Pw_forum] convergence test for chromium
Hi Lorenzo, I did exactly what you said and I got the same convergence chart on both tests... I'm working with g-alumina and ultrasoft pp... My first convergence test suggested an ecutwfc value between 50Ry-70Ry... Then I used ecutrho = 280Ry for the second test... It means that I can use ecutrho = 4*ecutwfc, right? []s Ary Junior On Wed, Sep 30, 2009 at 1:00 PM, Lorenzo Paulatto wrote: > In data 30 settembre 2009 alle ore 17:48:41, udayagiri sai babu > ha scritto: > > > Dear all > > I did convergence tests for chromium. The ecut value i obtained for > > energy converged to 1mRyd is 60Ryd! which i believe is very high for an > > Ultra Soft PP can somebody tell me if i am doing something wrong. Given > > below are my > > sample input file and ecut vs total energy. > > Dear Udayagiri, > what about the cutoff for charge density? > One good procedure to find a nicely converged cutoff is to increase > ecutwfc until it converges than set ecutrho to 4*ecutwfc and reduce > ecutwfc keeping ecutrho fixed. > > Maybe you can fix ecutrho to 240 and see how low you can go with ecutwfc > > best regards > > > -- > Lorenzo Paulatto > SISSA & DEMOCRITOS (Trieste) > phone: +39 040 3787 511 > skype: paulatz > www: http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/> > > *** save italian brains *** > http://saveitalianbrains.wordpress.com/ > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- http://lattes.cnpq.br/8221674673413336 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090930/8fc5ccc7/attachment.htm
[Pw_forum] convergence test for chromium
Hi, The USPP which includes sp semicore could lead you to that such ecut if it is not a very good PP. Ecutrho should be about 10-14*ecut and you should also make sure that the k-point sampling is good enough. Good luck. On Wed, Sep 30, 2009 at 2:15 PM, Ary Junior wrote: > Hi Lorenzo, I did exactly what you said and I got the same convergence > chart on both tests... I'm working with g-alumina and ultrasoft pp... My > first convergence test suggested an ecutwfc value between 50Ry-70Ry... Then > I used ecutrho = 280Ry for the second test... It means that I can use > ecutrho = 4*ecutwfc, right? > > []s > > Ary Junior > > > On Wed, Sep 30, 2009 at 1:00 PM, Lorenzo Paulatto wrote: > >> In data 30 settembre 2009 alle ore 17:48:41, udayagiri sai babu >> ha scritto: >> >> > Dear all >> > I did convergence tests for chromium. The ecut value i obtained for >> > energy converged to 1mRyd is 60Ryd! which i believe is very high for an >> > Ultra Soft PP can somebody tell me if i am doing something wrong. Given >> > below are my >> > sample input file and ecut vs total energy. >> >> Dear Udayagiri, >> what about the cutoff for charge density? >> One good procedure to find a nicely converged cutoff is to increase >> ecutwfc until it converges than set ecutrho to 4*ecutwfc and reduce >> ecutwfc keeping ecutrho fixed. >> >> Maybe you can fix ecutrho to 240 and see how low you can go with ecutwfc >> >> best regards >> >> >> -- >> Lorenzo Paulatto >> SISSA & DEMOCRITOS (Trieste) >> phone: +39 040 3787 511 >> skype: paulatz >> www: http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/> >> >> *** save italian brains *** >> http://saveitalianbrains.wordpress.com/ >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > -- > http://lattes.cnpq.br/8221674673413336 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- -- Duy Le PhD Student Department of Physics University of Central Florida. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090930/ccf4fc30/attachment-0001.htm
[Pw_forum] Re : electro-optic properties
Hi 2 All, i have sent this mail some days ago but i didnt get any reply from the forum . Please have a look on my question and advice. Thanks in advance, Take care, Dev sharma, University of Delhi, I want to know that can we calculate the dielectric constant , electro-optic coefficient as a function of external electric field. Like if i want to increase electric field in Z direction gradually , what is change in dielectric constant , electro optic properties and non linear optical properties which parameters to apply ?? which inputs to be added ??? Sir what i think, i have to do the following things 1) Scf with these extra parameters tefield=.true., edir = 3 (Z dierection) emaxpos= 0.5D0,(it means that electric field is maximum at c/2 where c is the lattice constant along z axis) eopreg=0.1D0 (I dident get the Zone meaning) eamp= 1.9 *(10 raise to power -15) V/m,( only this electric field i have to vary and calculate optical properties at diffrent values) 2) pw.x with calculation =phonon with above same parameters 3) Ph.x (phonon at gamma) Please advice, Thanks, Take care Dev Sharma, Univeristy of Delhi -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090930/53116b0f/attachment.htm
[Pw_forum] spin orbital structure in crystal
Thanks for your reply ,I will try it . 2009/9/28 Gabriele Sclauzero > > yumin qian wrote: > > Is there anyone konw how to draw a picture of spin or d orbit > > orientation on a crystal lattice . > > The spin orientation can be plotted via pp.x using plot_num=6 for collinear > LSDA, or > plot_num=13 for noncollinear calculations. > > For orbital ordering you can devise something to visualize in a way that > you like the > information given by projwfc.x, which projects KS eigenstates onto atomic > wave-functions > (including the 5 d orbitals on the atoms which have those orbitals in > valence). > > HTH > > GS > > > > Is there any tool that can be used. > >Many thanks . > > > > -- > > Sincerely Y. M. Qian > > Lab.of Condensed Matter Theory and Materials Computation > > Institute of Physics > > Chinese Academy of Sciences > > Tel: + 8610 8264 9147 > > E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com> E-Mail%3Ayuminqian at gmail.com <E-Mail%253Ayuminqian at gmail.com>> > > P.O.Box 603 Beijing 100190 > > China > > > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > -- > > > o o > | Gabriele Sclauzero, PhD Student | > | c/o: SISSA & CNR-INFM Democritos, | > |via Beirut 2-4, 34014 Trieste (Italy) | > | email: sclauzer at sissa.it | > | phone: +39 040 3787 511 | > | skype: gurlonotturno | > o o > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Sincerely Y. M. Qian Lab.of Condensed Matter Theory and Materials Computation Institute of Physics Chinese Academy of Sciences Tel: + 8610 8264 9147 E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com> P.O.Box 603 Beijing 100190 China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090930/ba121585/attachment.htm
[Pw_forum] defect symmetry
Hi Does anyone knows how to determine the symmetry of the defect state introduced in gap or how to join the the relaxation of atoms around the defect by the changing point group? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090930/f76f567f/attachment.htm
[Pw_forum] symmetry of defect state
Hi Does anyone knows how to determine the symmetry of the defect state introduced in gap or how to join the the relaxation of atoms around the defect by the changing point group? thanks a lot Ali Kazempour Physics department, Isfahan University of Technology 84156 Isfahan, Iran.Tel-1: +98 311 391 3733 Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090930/0725c58b/attachment.htm
