Re: [Phonopy-users] Phonon dispersion of Si[001] direction

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Hi,

I don't know well about pwscf, but I think it's just the difference of
the definitions.
In phonopy, you can see the special point and the respective k-vector
is set by the value given in the 'primitive' column shown in this web
service,
http://www.cryst.ehu.es/cryst/get_kvec.html
In your case, you can set 227 there.

Togo

2010/6/30 Xiaoliang Zhang <zha...@ie...>:
> OK, thanks, the result is consistant with pwscf's, but why the q points of
> QI and QF is not the same as pwscf, in which, QI = 0 0 0, QF = 0 0 1
>
>
>
>
>
>
>
>> Hi,
>
>>
>
>> I guess your q-path is not well chosen. If you want to set X
>
>> direction, it is [0.5, 0.5, 0] in phonopy.
>
>>
>
>> Togo
>
>>
>
>> 2010/6/28 Xiaoliang Zhang <zha...@ie...>:
>
>> > Why can't I get good result for phonon dispersion of Si[001] direction?
>
>> > The following is what I do,
>
>> > First, I prepare
>
>> >
>
>> > INPHON:
>
>> >
>
>> > ATOM_NAME = Si
>
>> > NDIM =?2 2 2
>
>> > LSUPER = .TRUE.
>
>> > ND = 1
>
>> > NPOINTS = 1000
>
>> > QI = 0.0 0.0 0.0
>
>> > QF = 0.0 0.0 1.0
>
>> >
>
>> > and
>
>> >
>
>> > POSCAR:
>
>> > Si
>
>> > 5.43
>
>> > 0.5 0.5 0.0
>
>> > 0.0 0.5 0.5
>
>> > 0.5 0.0 0.5
>
>> > 2
>
>> > Direct
>
>> > 0.0000000000000 0.00000000000 0.0000000000000
>
>> > 0.2500000000000 0.25000000000 0.2500000000000
>
>> >
>
>> > and then,
>
>> > [dwtang@LB270107 ~/phonopy/work/si]$ phonopy
>
>> >
>
>> > then I obtain
>
>> > SPOSCAR
>
>> > Si
>
>> > ?.0000000000000000
>
>> >  5.4299999999999997?5.4299999999999997?0.0000000000000000
>
>> >  0.0000000000000000?5.4299999999999997?5.4299999999999997
>
>> >  5.4299999999999997?0.0000000000000000?5.4299999999999997
>
>> > ?16
>
>> > Direct
>
>> > ?0.0000000000000000?0.0000000000000000?0.0000000000000000
>
>> > ?0.5000000000000000?0.0000000000000000?0.0000000000000000
>
>> > ?0.0000000000000000?0.5000000000000000?0.0000000000000000
>
>> > ?0.5000000000000000?0.5000000000000000?0.0000000000000000
>
>> > ?0.0000000000000000?0.0000000000000000?0.5000000000000000
>
>> > ?0.5000000000000000?0.0000000000000000?0.5000000000000000
>
>> > ?0.0000000000000000?0.5000000000000000?0.5000000000000000
>
>> > ?0.5000000000000000?0.5000000000000000?0.5000000000000000
>
>> > ?0.1250000000000000?0.1250000000000000?0.1250000000000000
>
>> > ?0.6250000000000000?0.1250000000000000?0.1250000000000000
>
>> > ?0.1250000000000000?0.6250000000000000?0.1250000000000000
>
>> > ?0.6250000000000000?0.6250000000000000?0.1250000000000000
>
>> > ?0.1250000000000000?0.1250000000000000?0.6250000000000000
>
>> > ?0.6250000000000000?0.1250000000000000?0.6250000000000000
>
>> > ?0.1250000000000000?0.6250000000000000?0.6250000000000000
>
>> > ?0.6250000000000000?0.6250000000000000?0.6250000000000000
>
>> > and
>
>> > POSCAR-001
>
>> > Si
>
>> > ?.0000000000000000
>
>> >  5.4299999999999997?5.4299999999999997?0.0000000000000000
>
>> >  0.0000000000000000?5.4299999999999997?5.4299999999999997
>
>> >  5.4299999999999997?0.0000000000000000?5.4299999999999997
>
>> > ?16
>
>> > Direct
>
>> > ?0.0013022224331244?0.0000000000000000?0.0000000000000000
>
>> > ?0.5000000000000000?0.0000000000000000?0.0000000000000000
>
>> > ?0.0000000000000000?0.5000000000000000?0.0000000000000000
>
>> > ?0.5000000000000000?0.5000000000000000?0.0000000000000000
>
>> > ?0.0000000000000000?0.0000000000000000?0.5000000000000000
>
>> > ?0.5000000000000000?0.0000000000000000?0.5000000000000000
>
>> > ?0.0000000000000000?0.5000000000000000?0.5000000000000000
>
>> > ?0.5000000000000000?0.5000000000000000?0.5000000000000000
>
>> > ?0.1250000000000000?0.1250000000000000?0.1250000000000000
>
>> > ?0.6250000000000000?0.1250000000000000?0.1250000000000000
>
>> > ?0.1250000000000000?0.6250000000000000?0.1250000000000000
>
>> > ?0.6250000000000000?0.6250000000000000?0.1250000000000000
>
>> > ?0.1250000000000000?0.1250000000000000?0.6250000000000000
>
>> > ?0.6250000000000000?0.1250000000000000?0.6250000000000000
>
>> > ?0.1250000000000000?0.6250000000000000?0.6250000000000000
>
>> > ?0.6250000000000000?0.6250000000000000?0.6250000000000000
>
>> > then
>
>> > I use pwscf software to compute force, and got file
>
>> > FORCE
>
>> > 1
>
>> > 1?0.0013022224331244?0.0000000000000000?0.0000000000000000
>
>> >  -0.093268087606915 -0.093268087606915 -0.001578915041816
>
>> > ?0.006596681847888?0.006596681847888 -0.000052193413693
>
>> >  -0.006085289237862?0.003157315862808?0.003559179437203
>
>> > ?0.003145488783843 -0.006067548619414 -0.003403884748185
>
>> > ?0.003157315862808 -0.006085289237862?0.003559179437203
>
>> >  -0.006067548619414?0.003145488783843 -0.003403884748185
>
>> >  -0.000335271977614 -0.000335271977614 -0.000058621174000
>
>> > ?0.000878289168351?0.000878289168351 -0.000055792959465
>
>> > ?0.039713531391302?0.039713531391302?0.031223231356966
>
>> > ?0.038737026045459?0.038737026045459 -0.030079861353553
>
>> > ?0.008524752829582?0.008673105537468?0.000179463067772
>
>> >  -0.001857365618316 -0.001860708053676?0.000051936303281
>
>> > ?0.008673105537468?0.008524752829582?0.000179463067772
>
>> >  -0.001860708053676 -0.001857365618316?0.000051936303281
>
>> > ?0.000020054612158?0.000020054612158 -0.001943240496018
>
>> > ?0.000027767924526?0.000027767924526?0.001772262071851
>
>> > and then
>
>> > I modify the INPHON to be
>
>> > ATOM_NAME = Si
>
>> > NDIM =?2 2 2
>
>> > LSUPER = .false.
>
>> > ND = 1
>
>> > NPOINTS = 1000
>
>> > QI = 0.0 0.0 0.0
>
>> > QF = 0.0 0.0 1.0
>
>> >
>
>> > and then
>
>> > [dwtang@LB270107 ~/phonopy/work/si]$ phonopy -p -s
>
>> >
>
>> > So I get the phonon dispersion of Si along [0 0 0] direction, but why is it
>
>> > so strange?
>
>> >
>
>> > phonopy.jpgs what form phonopy as above.
>
>> > sw.jpg is from SW potential, which is so different form phonopy's result.
>
>> >
>
>> >
>
>> >
>
>> >
>
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>
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>> > _______________________________________________
>
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>
>> > Pho...@li...
>
>> > https://lists.sourceforge.net/lists/listinfo/phonopy-users
>
>> >
>
>> >
>
>>
>
>>
>
>>
>
>> --
>
>> Atsushi Togo
>
>> http://atztogo.users.sourceforge.net/
>
>> atz...@gm...
>
>>
>
>
>
>
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-- 
Atsushi Togo
http://atztogo.users.sourceforge.net/
atz...@gm...