[QE-users] Question for produced number of k-points

2019-03-23 Thread Hüseyin Yasin Uzunok 
Dear community,

I have got a question of the produced k-point numbers in the QE program.
When I use kpoints.x, I have obtain below results;


 ***
 * *
 *   Welcome to the special points world!  *
 * *
 *1 = cubic p (sc )  8 = orthor p (so )*
 *2 = cubic f (fcc)  9 = orthor base-cent. *
 *3 = cubic i (bcc) 10 = orthor face-cent. *
 *4 = hex & trig p  11 = orthor body-cent. *
 *5 = trigonal   r  12 = monoclinic  p *
 *6 = tetrag p (st )13 = monocl base-cent. *
 *7 = tetrag i (bct)14 = triclinic   p *
 ***

 bravais lattice  >> 4
 filout [mesh_k]  >> ll
 enter celldm(3)  >> 1.2544
 mesh: n1 n2 n3   >> 8 8 8
 mesh: k1 k2 k3 (0 no shift, 1 shifted) >> 0 0 0
 write all k? [f] >>

 # of k-points   ==50  of   512


On the other hand when I tried to calculate a similar hexagonal material
that is given in the attached file, it gave 60 k-points instead of 50. This
has happened time to time, but I could not figure how to overcome it. Is
there anyone know the reason or how to overcome it?

Thanks in advance.

Yasin

-- 
---


*Arş. Gör. Dr. H. Yasin UZUNOKRes. Asst. Dr. H. Yasin UZUNOK*


*Sakarya Üniversitesi Fizik Bölümü*
*Sakarya University Physics Department*

*Tel:+90 264 2956192*

*Gsm: +90 554 7300135*--


scf.in
Description: Binary data
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Re: [QE-users] Spin-polarized scf calculation without spin-orbit contribution

2018-08-27 Thread Hüseyin Yasin Uzunok 
Dear Hüsnü,

If you add "noncolin" and "lspinorb" values as true, you have to use
relativistic pseodopotentials and include spin orbit intetaction. I advice
you to remove these two ( noncolin and lspinorb) and resubmit again.

27 Ağu 2018 Pzt 15:23 tarihinde Hüsnü Kara  şunu
yazdı:

> Dear All,
>
> I want to make the scf calculation which is spin-polarized without
> spin-orbit contribution.
>
> When I try it like following:
>
>
> 
> 
> calculation = 'scf'
> pseudo_dir = '/truba/home/.../qe-6.0/pseudo/'
>  /
>  
> ibrav = 0
> nat = 128
> ntyp = 4
> starting_magnetization(1) = 1
> starting_magnetization(2) = 1
> starting_magnetization(3) = 1
> starting_magnetization(4) = 1
> nspin = 2
> occupations = 'smearing'
> smearing = 'gaussian'
> degauss = 0.01
> ecutwfc = 300.0
> noncolin = .true
> lspinorb = .true
>  /
>  
> diagonalization = 'david'
> conv_thr = 1.0d-4
> /
> K_POINTS automatic
>  1 1 1  1 1 1
> CELL_PARAMETERS bohr
> .. ..
> ATOMIC_SPECIES
> .. ..
> ATOMIC_POSITIONS crystal
> .. ..
>
>
> &&&
>
> The code gives error and enforces me to make the scf calculation with
> spin-orbit coupling.
>
> Please could you help me?
>
> Best Regards,
>
>
>
>
>
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Re: [Pw_forum] Reg: Plotting of phonon dispersion with inclusion of spin-orbit coupling

2017-12-26 Thread Hüseyin Yasin Uzunok 
Please use this attached one instead of yours.

2017-12-26 13:29 GMT+03:00 pachineela rambabu <rams@gmail.com>:

> Dear Uzunok,
>many thanks for the information. But I don't have any
> negative frequencies it seems. Here I am attaching the files, please see
> and tell me where am I wrong?
>
> thanks in advance,
>
> On Tue, Dec 26, 2017 at 1:36 PM, Hüseyin Yasin Uzunok <
> hyuzu...@sakarya.edu.tr> wrote:
>
>> That probably means you have negative values in your elph.in.1 file. Just
>> open it and change the values to zero and rerun the lambda.x again.
>>
>> 25 Ara 2017 22:14 tarihinde "pachineela rambabu" <rams@gmail.com>
>> yazdı:
>>
>> Hi, thanQ for your reply. I am getting phonon dispersion now. But getting
>>> problem in lambda.out file as follows:
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> * lambda = 0.919464 (NaN )  =  NaN K  N(Ef)=
>>> 6.988731 at degauss= 0.005 lambda = 0.942358 (NaN )  >> w>=  NaN K  N(Ef)=  7.622487 at degauss= 0.010 lambda = 0.966873
>>> (NaN )  =  NaN K  N(Ef)=  7.828849 at degauss= 0.015
>>> lambda = 0.975391 (NaN )  =  NaN K  N(Ef)=  7.866457 at
>>> degauss= 0.020 lambda = 0.978280 (NaN )  =  NaN K
>>> N(Ef)=  7.865753 at degauss= 0.025 lambda = 0.977141 (NaN )
>>> =  NaN K  N(Ef)=  7.844630 at degauss= 0.030 lambda =
>>> 0.972642 (NaN )  =  NaN K  N(Ef)=  7.804841 at degauss=
>>> 0.035 lambda = 0.965423 (NaN )  =  NaN K  N(Ef)=
>>> 7.747033 at degauss= 0.040 lambda = 0.955786 (NaN )  >> w>=  NaN K  N(Ef)=  7.672706 at degauss= 0.045 lambda = 0.944028
>>> (NaN )  =  NaN K  N(Ef)=  7.584531 at degauss=
>>> 0.050lambdaomega_log  T_c   0.91946
>>> NaNNaN   0.94236   NaNNaN
>>> 0.96687   NaNNaN   0.97539
>>> NaNNaN   0.97828   NaNNaN
>>> 0.97714   NaNNaN   0.97264
>>> NaNNaN   0.96542   NaNNaN
>>> 0.95579   NaNNaN   0.94403
>>> NaNNaN*
>>>
>>> Help in this regard is highly appreciated.
>>>
>>> thanks in advance,
>>>
>>> On Mon, Dec 25, 2017 at 6:47 PM, Vahid Askarpour <vh261...@dal.ca>
>>> wrote:
>>>
>>>> For GaN, I use the following q2r.in:
>>>>
>>>> 
>>>> fildyn=“peace.xml"
>>>> zasr='simple',
>>>> flfrc='gan.fc'
>>>> /
>>>> 6 6 6
>>>> 28
>>>> gan.dyn1
>>>> gan.dyn2
>>>> gan.dyn3
>>>> ….
>>>> ….
>>>> Gan.dyn28
>>>>
>>>> You may replace peace with your favourite word.
>>>>
>>>> For matdyn.in, I use the following matdyn.in:
>>>>
>>>>  
>>>> asr='simple',amass(1) = 69.723, amass(2) = 14.007,
>>>> flfrc='gan.fc.xml', flfrq='gan.crystal.freq',
>>>> q_in_cryst_coord=.true.
>>>>  /
>>>>  231
>>>>  0.000   0.000   0.000   0
>>>>  0.017  -0.008   0.000   0
>>>>  0.033  -0.017   0.000   0
>>>>  0.050  -0.025   0.000   0
>>>>  0.067  -0.033   0.000   0
>>>>  …..
>>>>  …..
>>>>
>>>> Cheers,
>>>>
>>>> Vahid
>>>>
>>>> Vahid Askarpour
>>>> Department of Physics and Atmospheric Science
>>>> Dalhousie University,
>>>> Halifax, NS, Canada
>>>>
>>>>
>>>> On Dec 25, 2017, at 3:40 AM, pachineela rambabu <rams@gmail.com>
>>>> wrote:
>>>>
>>>> Dear Forum,
>>>>  I have run a ph.x calculation for phonon dispersion
>>>> including spin-orbit coupling using 4x4x4 grid with qe5.4.0. version. At
>>>> the end of the calculation, I got dyn files in case.dyn.xml format instead
>>>> of case.dyn. Here I am unable to use this case.dyn.xml for further running
>>>> q2r.x and matdyn.x to

Re: [Pw_forum] Reg: Plotting of phonon dispersion with inclusion of spin-orbit coupling

2017-12-26 Thread Hüseyin Yasin Uzunok 
That probably means you have negative values in your elph.in.1 file. Just
open it and change the values to zero and rerun the lambda.x again.

25 Ara 2017 22:14 tarihinde "pachineela rambabu"  yazdı:

> Hi, thanQ for your reply. I am getting phonon dispersion now. But getting
> problem in lambda.out file as follows:
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> * lambda = 0.919464 (NaN )  =  NaN K  N(Ef)=
> 6.988731 at degauss= 0.005 lambda = 0.942358 (NaN )   w>=  NaN K  N(Ef)=  7.622487 at degauss= 0.010 lambda = 0.966873
> (NaN )  =  NaN K  N(Ef)=  7.828849 at degauss= 0.015
> lambda = 0.975391 (NaN )  =  NaN K  N(Ef)=  7.866457 at
> degauss= 0.020 lambda = 0.978280 (NaN )  =  NaN K
> N(Ef)=  7.865753 at degauss= 0.025 lambda = 0.977141 (NaN )
> =  NaN K  N(Ef)=  7.844630 at degauss= 0.030 lambda =
> 0.972642 (NaN )  =  NaN K  N(Ef)=  7.804841 at degauss=
> 0.035 lambda = 0.965423 (NaN )  =  NaN K  N(Ef)=
> 7.747033 at degauss= 0.040 lambda = 0.955786 (NaN )   w>=  NaN K  N(Ef)=  7.672706 at degauss= 0.045 lambda = 0.944028
> (NaN )  =  NaN K  N(Ef)=  7.584531 at degauss=
> 0.050lambdaomega_log  T_c   0.91946
> NaNNaN   0.94236   NaNNaN
> 0.96687   NaNNaN   0.97539
> NaNNaN   0.97828   NaNNaN
> 0.97714   NaNNaN   0.97264
> NaNNaN   0.96542   NaNNaN
> 0.95579   NaNNaN   0.94403
> NaNNaN*
>
> Help in this regard is highly appreciated.
>
> thanks in advance,
>
> On Mon, Dec 25, 2017 at 6:47 PM, Vahid Askarpour  wrote:
>
>> For GaN, I use the following q2r.in:
>>
>> 
>> fildyn=“peace.xml"
>> zasr='simple',
>> flfrc='gan.fc'
>> /
>> 6 6 6
>> 28
>> gan.dyn1
>> gan.dyn2
>> gan.dyn3
>> ….
>> ….
>> Gan.dyn28
>>
>> You may replace peace with your favourite word.
>>
>> For matdyn.in, I use the following matdyn.in:
>>
>>  
>> asr='simple',amass(1) = 69.723, amass(2) = 14.007,
>> flfrc='gan.fc.xml', flfrq='gan.crystal.freq', q_in_cryst_coord=.true.
>>  /
>>  231
>>  0.000   0.000   0.000   0
>>  0.017  -0.008   0.000   0
>>  0.033  -0.017   0.000   0
>>  0.050  -0.025   0.000   0
>>  0.067  -0.033   0.000   0
>>  …..
>>  …..
>>
>> Cheers,
>>
>> Vahid
>>
>> Vahid Askarpour
>> Department of Physics and Atmospheric Science
>> Dalhousie University,
>> Halifax, NS, Canada
>>
>>
>> On Dec 25, 2017, at 3:40 AM, pachineela rambabu 
>> wrote:
>>
>> Dear Forum,
>>  I have run a ph.x calculation for phonon dispersion
>> including spin-orbit coupling using 4x4x4 grid with qe5.4.0. version. At
>> the end of the calculation, I got dyn files in case.dyn.xml format instead
>> of case.dyn. Here I am unable to use this case.dyn.xml for further running
>> q2r.x and matdyn.x to obtain case.fc and case.freq. Please help me in this
>> regard.
>>
>> thanks in advance,
>> --
>> *P. Rambabu*
>> PhD Scholor
>> Department of Physics, IIT Hyderabad,
>> Kandi, SangaReddy, Telangana, India.
>> Mobile: 9074508220 <(907)%20450-8220>.
>> ___
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>>
>>
>>
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>
>
>
> --
> *P. Rambabu*
> PhD Scholor
> Physics, IIT Hyderabad
> Mobile: 9074508220 <(907)%20450-8220>.
>
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Re: [Pw_forum] Tetrahedron and alpha2f.x problem

2017-09-17 Thread Hüseyin Yasin Uzunok 
Dr. Mitsuaki Kawamura,

When I choose  tetrahedron occupation, it strangely changed my celldm3
parameter for tetragonal structure in phonon calculation after the scf
calculation. In SCF.out file it is written as;

  celldm(1)=   8.592849  celldm(2)=   0.00  celldm(3)=   2.257000
 celldm(4)=   0.00  celldm(5)=   0.00  celldm(6)=   0.00

for my cell parameters. But in the ph.out file it is written as;

celldm(1)=8.59285  celldm(2)=0.0  celldm(3)=9.69703
 celldm(4)=0.0  celldm(5)=0.0  celldm(6)=0.0

What could cause this, do you have any idea? My input file is as follows;


**
#!/bin/sh
export CPUNUMBER=24

cat > scf.in << EOF
SrPtGe3
SrPtGe3
 
calculation='scf'
restart_mode='from_scratch',
tstress = .true.
tprnfor = .true.
prefix='SrPtGe3',
pseudo_dir ='$HOME/espresso-5.2.1/pseudo/',
outdir='$HOME/murx/SrPtGe3/',
 /
 
ibrav= 7,
celldm(1)=   8.592849,
celldm(3)=   2.257000,
nat= 5, ntyp= 3,
ecutwfc= 60.0,
ecutrho= 480.0,
occupations='tetrahedra_opt',
/
 
/
ATOMIC_SPECIES
Sr87.62000  Sr.pbe-spn-rrkjus_psl.0.2.3.UPF
Pt195.0780  Pt.pbe-n-rrkjus_psl.0.1.UPF
Ge72.61000  Ge.pbe-dn-rrkjus_psl.0.2.2.UPF
ATOMIC_POSITIONS {crystal}
Sr   0.0   0.0   0.0
Pt   0.0   0.643586498   0.643586498
Ge   0.0   0.400158073   0.400158073
Ge  -0.5   0.754094097   0.254094097
Ge   0.5   0.254094097  -0.245905903
K_POINTS automatic
8 8 8  0 0 0
EOF

mpirun -np $CPUNUMBER -machinefile ./nodes $HOME/qe-6.1/bin/pw.x
 $PARA_POSTFIX < scf.in > SCF.out 2>&1

cat > ph.in << EOF
Phonons in SrPtGe3

   prefix = 'SrPtGe3',
   outdir = '$HOME/murx/SrPtGe3/',
   fildyn = 'SrPtGe3.dyn'
 fildvscf = 'dv',
  fildrho = 'drho',
ldisp = .true.,
 lshift_q = .false.,
  nq1 = 2,
  nq2 = 2,
  nq3 = 2,
/
EOF

mpirun -np $CPUNUMBER -machinefile ./nodes $HOME/qe-6.1/bin/ph.x
 $PARA_POSTFIX < ph.in > ph.out 2>&1


cat > elph.in << EOF
Electron-phonon in SrPtGe3

  prefix = 'SrPtGe3',
  outdir = '$HOME/murx/SrPtGe3/',
  fildyn = 'SrPtGe3.dyn'
fildvscf = 'dv',
 fildrho = 'drho',
   ldisp = .true.,
lshift_q = .false.,
 nq1 = 2,
 nq2 = 2,
 nq3 = 2,
 electron_phonon = "lambda_tetra"
 nk1 = 16,
 nk2 = 16,
 nk3 = 16,
/
EOF


mpirun -np $CPUNUMBER -machinefile ./nodes $HOME/qe-6.1/bin/ph.x
 $PARA_POSTFIX < elph.in > elph.out 2>&1

***********
thanks in advance.


2017-09-16 17:18 GMT+03:00 Hüseyin Yasin Uzunok <hyuzu...@sakarya.edu.tr>:

> Thank you very much for your help. Have a nice day.
>
> 2017-09-16 16:45 GMT+03:00 Mitsuaki Kawamura <mkawam...@issp.u-tokyo.ac.jp
> >:
>
>> Dera Dr. UZUNOK
>>
>> The reference output is also modified.
>> https://github.com/QEF/q-e/tree/master/PHonon/examples/tetra
>> _example/reference
>>
>> Best regards,
>> Mitsuaki Kawamura
>>
>> From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
>> Behalf Of Huseyin Yasin Uzunok
>> Sent: Saturday, September 16, 2017 7:13 PM
>> To: PWSCF Forum <pw_forum@pwscf.org>
>> Subject: Re: [Pw_forum] Tetrahedron and alpha2f.x problem
>>
>> Thank you Dr. Mitsuaki Kawamura. New input was quite a help. But it does
>> not gave the same results in the references file. it it normal?
>>
>> 2017-09-16 8:13 GMT+03:00 Mitsuaki Kawamura <mkawam...@issp.u-tokyo.ac.jp
>> >:
>> Dear Dr. UZUNOK
>>
>> Hello,
>>
>> I am sorry, the input-file format of alpha2f.x program was modified and
>> the script for the example does not work correctly.
>> The correct run_example script is included in the developing version of
>> QE. It is available here:
>>
>> https://github.com/QEF/q-e/blob/master/PHonon/examples/tetra
>> _example/run_example
>>
>> I am sorry for the inconvenience.
>>
>> Best regards,
>> Mitsuaki Kawamura
>>
>> --
>> --
>> Dr. Mitsuaki Kawamura
>> Software Advancement Team
>> Supercomputer Section
>> Materials Design and Characterization Laboratory
>> The Institute for Solid State Physics, Kashiwa, Japan
>> e-mail : mkawam...@issp.u-tokyo.ac.jp
>> --
>>
>> From: pw_forum-boun...@pws

Re: [Pw_forum] Tetrahedron and alpha2f.x problem

2017-09-16 Thread Hüseyin Yasin Uzunok 
Thank you very much for your help. Have a nice day.

2017-09-16 16:45 GMT+03:00 Mitsuaki Kawamura :

> Dera Dr. UZUNOK
>
> The reference output is also modified.
> https://github.com/QEF/q-e/tree/master/PHonon/examples/
> tetra_example/reference
>
> Best regards,
> Mitsuaki Kawamura
>
> From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
> Behalf Of Huseyin Yasin Uzunok
> Sent: Saturday, September 16, 2017 7:13 PM
> To: PWSCF Forum 
> Subject: Re: [Pw_forum] Tetrahedron and alpha2f.x problem
>
> Thank you Dr. Mitsuaki Kawamura. New input was quite a help. But it does
> not gave the same results in the references file. it it normal?
>
> 2017-09-16 8:13 GMT+03:00 Mitsuaki Kawamura 
> :
> Dear Dr. UZUNOK
>
> Hello,
>
> I am sorry, the input-file format of alpha2f.x program was modified and
> the script for the example does not work correctly.
> The correct run_example script is included in the developing version of
> QE. It is available here:
>
> https://github.com/QEF/q-e/blob/master/PHonon/examples/
> tetra_example/run_example
>
> I am sorry for the inconvenience.
>
> Best regards,
> Mitsuaki Kawamura
>
> --
> --
> Dr. Mitsuaki Kawamura
> Software Advancement Team
> Supercomputer Section
> Materials Design and Characterization Laboratory
> The Institute for Solid State Physics, Kashiwa, Japan
> e-mail : mkawam...@issp.u-tokyo.ac.jp
> --
>
> From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
> Behalf Of Huseyin Yasin Uzunok
> Sent: Saturday, September 16, 2017 3:18 AM
> To: PWSCF Forum 
> Subject: [Pw_forum] Tetrahedron and alpha2f.x problem
>
> Dear QE community,
>
> I have tried to run tetra_example in the qe-6.1/Examples/PHonon directory
> for Aluminum. At first in the phonon calculation, it gave an error. So I
> recompiled it as suggested in this link;
>
> http://qe-forge.org/pipermail/pw_forum/2017-April/112600.html
>
> With this, I can able to do phonon and electron phonon calculations with
> tetrahedron occupation. But I could not able to run alpha2f.x execution. I
> follow the suggestions and I found this entry;
>
>
> http://qe-forge.org/pipermail/pw_forum/2017-April/112604.html
>
> I took the files in the links and tried to recompile the PHonon. (By the
> way, In the "Makefile" there is an UtilXlib that normally noy included. ı
> have found it at the internet but it was no use.) I have compiled the
> alpha2f.x and tried the tetre_example again. I have an error massage as
> follow;
>
> 
> %%
>  task # 0
>  from phq_readin : error # 1
>  reading inputph namelist
>  
> %%
>
> Is this error caused by the phq_readin.f90 or is it about my executable
> file? Thanks in advance.
> --
> ---
> Arş. Gör. H. Y. UZUNOK
> Sakarya Üniversitesi Fizik Bölümü
> Tel:+90 264 2956192
> Gsm: +90 554 7300135
> --
>
> ___
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>
>
>
>
> --
> ---
> Arş. Gör. H. Yasin UZUNOK
> Sakarya Üniversitesi Fizik Bölümü
> Tel:+90 264 2956192
> Gsm: +90 554 7300135
> --
>
>
> ___
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>



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---



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*Tel:+90 264 2956192*

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Re: [Pw_forum] Tetrahedron and alpha2f.x problem

2017-09-16 Thread Hüseyin Yasin Uzunok 
Thank you Dr. Mitsuaki Kawamura. New input was quite a help. But it does
not gave the same results in the references file. it it normal?

2017-09-16 8:13 GMT+03:00 Mitsuaki Kawamura :

> Dear Dr. UZUNOK
>
> Hello,
>
> I am sorry, the input-file format of alpha2f.x program was modified and
> the script for the example does not work correctly.
> The correct run_example script is included in the developing version of
> QE. It is available here:
>
> https://github.com/QEF/q-e/blob/master/PHonon/examples/
> tetra_example/run_example
>
> I am sorry for the inconvenience.
>
> Best regards,
> Mitsuaki Kawamura
>
> --
> --
> Dr. Mitsuaki Kawamura
> Software Advancement Team
> Supercomputer Section
> Materials Design and Characterization Laboratory
> The Institute for Solid State Physics, Kashiwa, Japan
> e-mail : mkawam...@issp.u-tokyo.ac.jp
> --
>
> From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On
> Behalf Of Huseyin Yasin Uzunok
> Sent: Saturday, September 16, 2017 3:18 AM
> To: PWSCF Forum 
> Subject: [Pw_forum] Tetrahedron and alpha2f.x problem
>
> Dear QE community,
>
> I have tried to run tetra_example in the qe-6.1/Examples/PHonon directory
> for Aluminum. At first in the phonon calculation, it gave an error. So I
> recompiled it as suggested in this link;
>
> http://qe-forge.org/pipermail/pw_forum/2017-April/112600.html
>
> With this, I can able to do phonon and electron phonon calculations with
> tetrahedron occupation. But I could not able to run alpha2f.x execution. I
> follow the suggestions and I found this entry;
>
>
> http://qe-forge.org/pipermail/pw_forum/2017-April/112604.html
>
> I took the files in the links and tried to recompile the PHonon. (By the
> way, In the "Makefile" there is an UtilXlib that normally noy included. ı
> have found it at the internet but it was no use.) I have compiled the
> alpha2f.x and tried the tetre_example again. I have an error massage as
> follow;
>
> 
> %%
>  task # 0
>  from phq_readin : error # 1
>  reading inputph namelist
>  
> %%
>
> Is this error caused by the phq_readin.f90 or is it about my executable
> file? Thanks in advance.
> --
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[Pw_forum] Tetrahedron and alpha2f.x problem

2017-09-15 Thread Hüseyin Yasin Uzunok 
Dear QE community,

I have tried to run tetra_example in the qe-6.1/Examples/PHonon directory
for Aluminum. At first in the phonon calculation, it gave an error. So I
recompiled it as suggested in this link;

http://qe-forge.org/pipermail/pw_forum/2017-April/112600.html

With this, I can able to do phonon and electron phonon calculations with
tetrahedron occupation. But I could not able to run alpha2f.x execution. I
follow the suggestions and I found this entry;

http://qe-forge.org/pipermail/pw_forum/2017-April/112604.html

I took the files in the links and tried to recompile the PHonon. (By the
way, In the "Makefile" there is an UtilXlib that normally noy included. ı
have found it at the internet but it was no use.) I have compiled the
alpha2f.x and tried the tetre_example again. I have an error massage as
follow;

%%
 task # 0
 from phq_readin : error # 1
 reading inputph namelist
 %%

Is this error caused by the phq_readin.f90 or is it about my executable
file? Thanks in advance.
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Re: [Pw_forum] Phonon Restarting From Killed Job

2016-11-19 Thread Hüseyin Yasin Uzunok 
Did you try to write "recover = .true.," under the "" and restart
the calculation again? Normally in my calculations, it was resume the point
that it has broken.

2016-11-19 13:16 GMT+03:00 MICHALCHUK Adam :

> Dear Paolo,
>
>
> Thanks for this - at least it is my understanding that with subsequent use
> of the DMs in the D3Q code, this approach is not compatible. Perhaps I am
> mistaken, however?
>
>
> Many thanks,
>
> Adam
> --
> *De :* pw_forum-boun...@pwscf.org  de la part
> de Paolo Giannozzi 
> *Envoyé :* samedi 19 novembre 2016 08:32:41
> *À :* PWSCF Forum
> *Objet :* Re: [Pw_forum] Phonon Restarting From Killed Job
>
> Variables start_q and last_q mght be what you need
>
> Paolo
>
> On Fri, Nov 18, 2016 at 11:25 AM, MICHALCHUK Adam <
> adam.michalc...@ed.ac.uk> wrote:
>
>> Hello,
>>
>>
>> I've tried to hunt through the forums for an answer, and tried the few
>> suggestions that were there (removing restart* files, etC), but nothing is
>> working - if there is a forum entry I missed please let me know!
>>
>>
>> I am running phonon calculations across an n*n*n grid. After the first
>> few q-points have been successfully calculated, the job was killed (not
>> using the max_seconds command). On restarting, I get the
>> iotk_scan_tag error, which has been chalked up previously to a gfortran
>> error. However, if the calculation does make it to the max_seconds, there
>> is no problem in restarting. Is there any other way to make the code
>> recognise at least the q-points that have already been calculated? At
>> present I must restart the entire calculation.
>>
>>
>> Very many thanks for any assistance,
>>
>>
>> Best wishes,
>>
>> Adam
>>
>>
>> --
>>
>> University of Edinbrugh
>>
>> The University of Edinburgh is a charitable body, registered in
>> Scotland, with registration number SC005336.
>>
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>
>
> --
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> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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Re: [Pw_forum] can not install parallel run of QE

2016-09-12 Thread Hüseyin Yasin Uzunok 
Dear Tao,
Make sure that you have some parallel libraries like openmpi or mpich with
their development libraries like mpicc, mpif90. if you don't have them, QE
won't recognise system as a parallel one.

2016-09-13 0:20 GMT+03:00 Yu, Tao :

> What of parallel environment is required? like MPI, or something else?
>
>
> I just want to make sure with that, only serial QE can run. Can we
> still run QE with 8 cores, not crossing nodes? Or that means I can only run
> QE with 1 core.
>
>
> Tao
> --
> *From:* pw_forum-boun...@pwscf.org  on behalf
> of Paolo Giannozzi 
> *Sent:* Monday, September 12, 2016 2:52:36 PM
> *To:* PWSCF Forum
> *Subject:* Re: [Pw_forum] can not install parallel run of QE
>
> It is explained in some detail in the user guide: "configure" did not
> detect your parallel environment, for one out 1001 possible reasons
>
> Paolo
>
> On Mon, Sep 12, 2016 at 9:49 PM, Yu, Tao  wrote:
>
>> Hi,
>>
>>
>> During the installation process, after running ./configure, it returned a
>> piece of information,
>>
>>
>> Parallel environment not detected \(is this a parallel machine?\).\
>> Configured for compilation of serial executables.
>>
>>
>> What happened there? Does this mean I can only run with 1CPU? How to fix
>> that?
>>
>>
>> Many thanks,
>>
>>
>> Tao
>>
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>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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Re: [Pw_forum] Resuming Electron-phonon calculations after calculation's unintentional end

2016-05-01 Thread Hüseyin Yasin Uzunok 
Thank you very much.. ıt was quite helpful.

2016-05-01 0:44 GMT+03:00 Sridhar Sadasivam <sridh...@gmail.com>:

> You can set recover = .true. to restart the calculation.
>
> Sridhar
> Purdue University
>
> On Sat, Apr 30, 2016 at 4:57 AM, Hüseyin Yasin Uzunok <
> hyuzu...@sakarya.edu.tr> wrote:
>
>> Dear All,
>> While I was calculating dynamical matrices an accident has occured and i
>> ended unintentionally at the 25th mode. So I need to resume  the
>> calculation where it ended before, but i couldn't find it how. Could you
>> help me to resume the calculation? My input file is mentioned below.
>> Yours.
>>
>>
>>
>>
>>
>> cat > elph.in <> el-phonons in  La
>>  
>>tr2_ph=1.0d-14,
>>alpha_mix(1)=0.200,
>>prefix='La'
>>fildvscf='La.dv',
>>trans=.true.,
>>electron_phonon='interpolated',
>>el_ph_sigma=0.002,
>>el_ph_nsigma=10,
>>amass(1)= 138.91,
>>  outdir='$HOME/murx/La/'
>>fildyn='La.dyn5'
>>  /
>> 0.250E+00  -0.500E+00   0.108648413733159E+00
>>
>>
>> --
>> ---
>>
>>
>>
>> *Arş. Gör. H. Yasin UZUNOK*
>>
>>
>> *Sakarya Üniversitesi Fizik Bölümü*
>> *tel:0.264.295 6192*
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>>
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[Pw_forum] Resuming Electron-phonon calculations after calculation's unintentional end

2016-04-30 Thread Hüseyin Yasin Uzunok 
Dear All,
While I was calculating dynamical matrices an accident has occured and i
ended unintentionally at the 25th mode. So I need to resume  the
calculation where it ended before, but i couldn't find it how. Could you
help me to resume the calculation? My input file is mentioned below.
Yours.





cat > elph.in <___
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Re: [Pw_forum] So many atomic wfc

2016-02-05 Thread Hüseyin Yasin Uzunok 
Thank you very much. It is quite helpfull.

2016-02-02 22:48 GMT+02:00 Paolo Giannozzi <p.gianno...@gmail.com>:

> Well, no, line 412 and following (noncolinear/spinorbit case); line 161
> and following is the standard case, in which it is unlikely to have more
> than 10 atomic wavefunctions
>
> Paolo
>
> On Tue, Feb 2, 2016 at 9:40 PM, Paolo Giannozzi <p.gianno...@gmail.com>
> wrote:
>
>> On Tue, Feb 2, 2016 at 1:11 PM, Hüseyin Yasin Uzunok <
>> hyuzu...@sakarya.edu.tr> wrote:
>>
>>>  from partialdos_nc : error #31
>>>  file extension not supporting so many atomic wfc
>>>
>>> I guess that the problem is upcoming from the number of allowed wfc
>>>
>>
>> no, it is a rather dumb problem with file names and formats. You have to
>> modify this part (line 161 and following in PP/src/partialdos.f90):
>> WRITE (filextension(c_tab:),'(")_wfc#",i1,"(",a1,")")')  &
>>  nlmchi(nwfc)%n, l_label(nlmchi(nwfc)%l)
>> to account for the case nlmchi(nwfc)%n > 9 (note the format i1)
>>
>> Paolo
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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[Pw_forum] So many atomic wfc

2016-02-02 Thread Hüseyin Yasin Uzunok 
Dear QE developers,

While i tried to calculate partial dos with spin-orbit interaction i had
received an error message as follows;

 %%
 task # 0
 from partialdos_nc : error #31
 file extension not supporting so many atomic wfc
 %%

I guess that the problem is upcoming from the number of allowed wfc but i
could not find any way to increase it. I would appreciate any help that you
can suggest.
Yours.

P.S. the partial dos input is  as following;


cat > pdos.in <___
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