[Pw_forum] q2r.x on rhomboheral
Adeagbo Waheed Adeniyi
adeagbo at thp.Uni-Duisburg.DE
Wed Oct 12 12:03:45 CEST 2005
Thank you Dr. Stefano. I will try it again.
But (ibrav=5) always ask for celldim(3) NOT celldim(4).
I will try celldim(4) instead celldim(3) by ignoring celldim(3) it
asks for.
Thanks.
It doesn't matter any value one supplies as celldim(3) or
celldim(4), these sets of values are always produced for 2 2 2
4
1 0.0000000 0.0000000 0.0000000 1.00
2 0.3535534 -0.2041241 0.2886751 3.00
3 0.3535534 0.2041241 0.5773503 3.00
4 0.0000000 0.0000000 0.8660254 1.00
***************************************************
* *
* Welcome to the special points world! *
*_________________________________________________*
* 1 = cubic p (sc ) 8 = orthor p (so ) *
* 2 = cubic f (fcc) 9 = orthor 1-(fco) *
* 3 = cubic i (bcc) 10 = orthor f (fco) *
* 4 = hex & trig p 11 = orthor i (bco) *
* 5 = trigonal r 12 = monoclinic p *
* 6 = tetrag p (st ) 13 = monocl 1-(fcm) *
* 7 = tetrag i (bct) 14 = triclinic p *
***************************************************
bravais lattice >> 5
filout [mesh_k] >> k222tri
enter celldm(3) >> 0.53954
mesh: n1 n2 n3 >> 2 2 2
mesh: k1 k2 k3 (0 no shift, 1 shifted) >> 0 0 0
write all k? [f] >>
# of k-points == 4 of 8
> Adeagbo
>
>
> Adeagbo Waheed Adeniyi wrote:
>
>
>> Thank you Dr Stefano,
>
>> It is the first time I encounter the error when I execute q2r.x in
>
>> particular for Rhombohedral structure which I am doing for the first
>
>> time.
>
>> I didn't have any problem with other systems (cubic/fcc) I have
>
>> calculated so far.
>
>>
>
>> Whenever I supplied any value for celldim(3) for Rhombohedral
> (ibrav=5)
>
> I guess the problem is that ibrav=5 requires the value of celldm(4)
> and
> not celldm(3)
>
> moreover the supplied value should be the same as the one used in the
>
> scf calculation.
>
>
> stefano
>
>
> On Tue, 11 Oct 2005, Adeagbo Waheed Adeniyi wrote:
>
>> Thank you Dr Stefano,
>> It is the first time I encounter the error when I execute q2r.x in
>> particular for Rhombohedral structure which I am doing for the first
>> time.
>> I didn't have any problem with other systems (cubic/fcc) I have calculated
>> so far.
>>
>> Whenever I supplied any value for celldim(3) for Rhombohedral (ibrav=5)
>> I always get the following when I execute kpoint.x for 2x2x2,
>> ========================
>> 4
>> 1 0.0000000 0.0000000 0.0000000 1.00
>> 2 0.3535534 -0.2041241 0.2886751 3.00
>> 3 0.3535534 0.2041241 0.5773503 3.00
>> 4 0.0000000 0.0000000 0.8660254 1.00
>> ===========================================
>> These are the set of values I used as q-vectors in the calculation of
>> phonons.
>> May be my input file is wrong. I have no idea
>> ===============
>> &CONTROL
>> calculation = 'phonon' ,
>> restart_mode = 'from_scratch' ,
>> outdir = 'tmp/' ,
>> pseudo_dir = '/home4/hes11/hes110/espresso/pseudo/'
>> ,
>> prefix = 'bi' ,
>> tstress = .true. ,
>> tprnfor = .true. ,
>> /
>> &SYSTEM
>> ibrav = 5,
>> celldm(1) = 8.9263,celldm(4)=0.53954
>> nat = 2,
>> ntyp = 1,
>> ecutwfc = 80.0 ,
>> ecutrho = 360.0 ,
>> occupations='smearing'
>> degauss = 0.02,
>> smearing = 'fermi-dirac'
>> nspin = 1,
>> starting_magnetization(1) = 0.0
>> /
>> &ELECTRONS
>> electron_maxstep = 60,
>> conv_thr = 1.0D-7 ,
>> startingpot = 'atomic' ,
>> startingwfc = 'random' ,
>> mixing_mode = 'plain' ,
>> diagonalization = 'david' ,
>> /
>> &phonon
>> xqq(1) = 0.3535534, xqq(2) =-0.2041241, xqq(3) =0.2886751
>> /
>> ATOMIC_SPECIES
>> Bi 208.98038 Bi.pbe_nc.UPF
>> ATOMIC_POSITIONS crystal
>> Bi 0.249929420 0.249929420 0.249929420
>> Bi 0.750070580 0.750070580 0.750070580
>> K_POINTS automatic
>> 16 16 16 1 1 1
>> ================================================================
>>
>>> Message: 2
>>> Date: Mon, 10 Oct 2005 13:48:37 +0200 (MESZ)
>>> From: Adeagbo Waheed Adeniyi <adeagbo at thp.Uni-Duisburg.DE>
>>> To: pw_forum at pwscf.org
>>> Subject: [Pw_forum] q2r.x on rhomboheral
>>> Reply-To: pw_forum at pwscf.org
>>>
>>> Dear PWSCF user,
>>>
>>> I came across the error message below while running q2r.x for
>>> rhomboheral structure of Bi after I have completed all the phonon
>>> calculations.
>>>
>>> ======================================================
>>> nqs= 1
>>> q= 0.00000000 0.00000000 0.00000000
>>> reading dyn.mat. from file
>>> dyn3
>>>
>>> nqs= 6
>>> q= 0.35355340 0.20412410 0.57735030
>>>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>> from init : error # 1
>>> q not allowed
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>> stopping ...
>>>
>>> =================================================
>>>
>>> I generated 2x2x2 grids of k-points using the k.points.x utililty by
>>> suppliying celldm(3) = 1.00 . I obtained these set of 4 k-points
>>>
>>> 1 0.0000000 0.0000000 0.0000000 1.00
>>> 2 0.3535534 -0.2041241 0.2886751 3.00
>>> 3 0.3535534 0.2041241 0.5773503 3.00
>>> 4 0.0000000 0.0000000 0.8660254 1.00
>>>
>>>
>>> which I used as q-vectors in the phonon calculation.
>>>
>>> I will appreciate any help to the problem.
>>>
>>>
>>> Thanks
>>
>>> --__--__--
>>>
>>> Message: 4
>>> Date: Mon, 10 Oct 2005 14:01:08 +0200
>>> From: Stefano de Gironcoli <degironc at sissa.it>
>>> To: pw_forum at pwscf.org
>>> Subject: Re: [Pw_forum] q2r.x on rhomboheral
>>> Reply-To: pw_forum at pwscf.org
>>>
>>> Are you specifying the grid 2x2x2 in the q2r.x input file ?
>>> is the value of celldm(3)=1.0 appropriate for your crystal structure ?
>>> stefano
>>>
>>> Adeagbo Waheed Adeniyi wrote:
>>>
>>>> Dear PWSCF user,
>>>>
>>>> I came across the error message below while running q2r.x for
>>>> rhomboheral structure of Bi after I have completed all the phonon
>>>> calculations.
>>>>
>>>> ======================================================
>>>> nqs= 1
>>>> q= 0.00000000 0.00000000 0.00000000
>>>> reading dyn.mat. from file
>>>> dyn3
>>>>
>>>> nqs= 6
>>>> q= 0.35355340 0.20412410 0.57735030
>>>>
>>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>>
>>>> from init : error # 1
>>>> q not allowed
>>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>>
>>>>
>>>> stopping ...
>>>>
>>>> =================================================
>>>>
>>>> I generated 2x2x2 grids of k-points using the k.points.x utililty by
>>>> suppliying celldm(3) = 1.00 . I obtained these set of 4 k-points
>>>>
>>>> 1 0.0000000 0.0000000 0.0000000 1.00
>>>> 2 0.3535534 -0.2041241 0.2886751 3.00
>>>> 3 0.3535534 0.2041241 0.5773503 3.00
>>>> 4 0.0000000 0.0000000 0.8660254 1.00
>>>>
>>>>
>>>> which I used as q-vectors in the phonon calculation.
>>>>
>>>> I will appreciate any help to the problem.
>>>>
>>>>
>>>> Thanks
>>>>
>>>>
>>
>
===================================================
ADEAGBO WAHEED ADENIYI
Institute of Physics, MC 328
University Duisburg-Essen
Lotharstr. 1
47048 Duisburg
Germany
====================================================
Phone: +49 203 379 1606
Fax: +49 203 379 3665
Present e-mail address: adeagbo at thp.uni-duisburg.de
Permanent e-mail address: wadeagbo at mail.skannet.com
http://www.thp.uni-duisburg.de
====================================================
"The intellect has little to do on the road to discovery. There comes
a leap in consciousness, call it intuition or what you will, and the
solution comes to you and you don't know how or why."
-- AlbertEinstein
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