[Pw_forum] Fw: diagonalization (ZHEGV*) failed when calculating raman intensity
Dear all, Recently I met an error during ph calculation. It works well when setting lraman=.false. and elop=.false. However when calculating the raman intensity by setting lraman=.ture., the error occurs as follows: Calling punch_plot_e Writing on file gai.drho Computing Pc [DH,Drho] |psi> Derivative coefficient: 0.001000Threshold: 1.00E-12 %% from cdiaghg : error #49 diagonalization (ZHEGV*) failed %% It seems useless to change pseudopotentials. Could anyone tell me how to deal with it? Here are my input files: scf run: &control calculation = 'scf' restart_mode='from_scratch', prefix='gai', tstress = .true. tprnfor = .true. pseudo_dir = '~/pp/', outdir='./trat/' / &system ibrav= 0, a=1, nat= 16, ntyp= 2, ecutwfc =50.0, / &electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Ga 70 Ga.pz-hgh.UPF I 127 I.pz-hgh.UPF CELL_PARAMETERS (alat= 1.88972613) 9.244229026 0.0 0.034762225 0.0 5.799589531 0.0 -3.446190829 0.0 10.754582689 ATOMIC_POSITIONS (crystal) K_POINTS automatic 3 3 2 0 0 0 ph run: phonons of gai at Gamma &inputph prefix='gai', amass(1)=70, amass(2)=127, tr2_ph=1.0d-19 alpha_mix=0.3, outdir='./trat/', fildyn='gai.dynG', trans=.true., lraman=.true., elop=.true., / 0.0 0.0 0.0 The version is QE4.3.2. Thanks a lot for your help! Yours, Peng Tao -- --- PH.D. Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] diagonalization (ZHEGV*) failed during ph calculation
Dear all, I met an error during ph calculation as follows: %% from cdiaghg : error #49 diagonalization (ZHEGV*) failed %% It seems useless to change pseudopotentials. Could anyone tell me how to deal with it? Here are my input files: scf run: &control calculation = 'scf' restart_mode='from_scratch', prefix='gai', tstress = .true. tprnfor = .true. pseudo_dir = '~/pp/', outdir='./trat/' / &system ibrav= 0, a=1, nat= 16, ntyp= 2, ecutwfc =50.0, / &electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Ga 70 Ga.pz-hgh.UPF I 127 I.pz-hgh.UPF CELL_PARAMETERS (alat= 1.88972613) 9.244229026 0.0 0.034762225 0.0 5.799589531 0.0 -3.446190829 0.0 10.754582689 ATOMIC_POSITIONS (crystal) K_POINTS automatic 3 3 2 0 0 0 ph run: phonons of gai at Gamma &inputph prefix='gai', amass(1)=70, amass(2)=127, tr2_ph=1.0d-19 alpha_mix=0.3, outdir='./trat/', fildyn='gai.dynG', trans=.true., lraman=.true., elop=.true., / 0.0 0.0 0.0 The version is QE4.3.2. Thanks a lot for your help! Yours, Peng Tao -- --- PH.D. Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] diagonalization (ZHEGV*) failed during ph calculation
Dear all, I met an error during ph calculation as follows: %% from cdiaghg : error #49 diagonalization (ZHEGV*) failed %% Could anyone tell me how to deal with it? Here are my input files: scf run: &control calculation = 'scf' restart_mode='from_scratch', prefix='gai', tstress = .true. tprnfor = .true. pseudo_dir = '~/pp/', outdir='./trat/' / &system ibrav= 0, a=1, nat= 16, ntyp= 2, ecutwfc =50.0, / &electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Ga 70 Ga.pz-hgh.UPF I 127 I.pz-hgh.UPF CELL_PARAMETERS (alat= 1.88972613) 9.244229026 0.0 0.034762225 0.0 5.799589531 0.0 -3.446190829 0.0 10.754582689 ATOMIC_POSITIONS (crystal) K_POINTS automatic 3 3 2 0 0 0 ph run: phonons of gai at Gamma &inputph prefix='gai', amass(1)=70, amass(2)=127, tr2_ph=1.0d-19 alpha_mix=0.3, outdir='./trat/', fildyn='gai.dynG', trans=.true., lraman=.true., elop=.true., / 0.0 0.0 0.0 The version is QE4.3.2. Thanks a lot for your help! Yours, Peng Tao -- --- PH.D. Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Can I use resluts of gamma point to calculate the phonon dispersion curve?
I see, thank you Stefano. > -Original Messages- > From: "stefano de gironcoli" > Sent Time: Tuesday, September 24, 2013 > To: "PWSCF Forum" > Cc: > Subject: Re: [Pw_forum] Can I use resluts of gamma point to calculate the > phonon dispersion curve? > > in order to generate interatomic force constants that then give you > phonon dispersions you need to compute dynamical matrices for a grid of > q points (1d grid in your case i would say). gamma is a point always > present in the grid so you can reuse its data. > how many additional points you need to add depends on how far the > interatomic force constants extend and how large is your system. > for large systems even just gamma might be enough (need to be tested) > stefano > > On 09/24/2013 03:19 AM, Peng Tao wrote: > > Dear all, > > > > I have calculated the phonon frequencies of gamma point before, and now I'm > > planning to > > calculate its phonon dispersion curve. Can I use the results of gamma > > point? If not, phonon > > of the gamma point needs to be recalculated, which is really a waste of > > time. > > > > My system is quite large and one-dimensional, so the gamma point is > > exclusively important. > > If it is possible to make use of previous results, plenty of time will be > > saved. > > > > Thank you very much! > > > > > > Warmest regards, > > Peng Tao > > > > > > > > -- > > --- > > PH.D. candidate Peng Tao > > Magnetism and Magnetic Materials Division > > National Laboratory for Material Science > > Institute of Metal Research, Chinese Academy of Sciences > > Phone +86-024-83978751 > > --- > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 ---
[Pw_forum] Only the rotation mode has imaginary frequency in 1 dimensional system
Dear all, I calculated the phonon dispersion curve of one-dimensional system, finding that only rotational mode has imaginary frequency(about 180cm^-1). The frequencies are not located on gamma point. Could anyone tell me what does it mean? I make sure that my calculation reached good convergence with extremely large Ecutrho and K mesh. Thank you very much. Best regards, Peng Tao -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 ---
[Pw_forum] Can I use resluts of gamma point to calculate the phonon dispersion curve?
Dear all, I have calculated the phonon frequencies of gamma point before, and now I'm planning to calculate its phonon dispersion curve. Can I use the results of gamma point? If not, phonon of the gamma point needs to be recalculated, which is really a waste of time. My system is quite large and one-dimensional, so the gamma point is exclusively important. If it is possible to make use of previous results, plenty of time will be saved. Thank you very much! Warmest regards, Peng Tao -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 ---
[Pw_forum] "not orthogonal operation" during vc-relax when optimizing graphene
Dear all, Recently, I just want to putting 'vc-relax' to optimize the graphene structure, but it repots an error: %% from checkallsym : error # 2 not orthogonal operation %% And I set 'cell_dofree = xy' in the vc-relax run. I know, it is no need to apply vc-relax to graphene, and only relax can aquire my result. But if I want to relax bi-layer and mutilayer graphene and my ultimate goal is to get their phonon dispersion curves(so the symmetry should not be broken), how could I do? Is there any convienient method to relax them? Thanks a lot. Yours, Peng Tao -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 ---
[Pw_forum] The files for lambda.x are missing!
Dear all, In my e-ph calculation of an one-dimensional system, I find there is no file of " elph.***.***.*** ". So I cannot apply lambda.x to it. And other files such as " a2Fq2r.* ", " a2Fmatdyn.* " and "a2F.dos*" are already generated. Could any expert help me? Thanks a lot. Best regards, Peng Tao -- ------- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120820/ffdd1fba/attachment.htm
[Pw_forum] negative a2f(w) DOS
Dear all, I get the negative a2f(w) in the file "a2F.dos*" when run the example07. Is it a sign of not convergence? Thank you very much! Here is part of the output file a2F.dos1: 0.31 -0.0283 -0.0137 -0.0141 -0.0005 0.93 -0.7635 -0.3688 -0.3813 -0.0134 0.000155 -0.00035348 -0.00017074 -0.00017654 -0.0620 0.000217 -0.00096995 -0.00046851 -0.00048442 -0.1702 0.000279 -0.00206149 -0.00099575 -0.00102958 -0.3617 0.000341 -0.00376384 -0.00181802 -0.00187979 -0.6603 0.000403 -0.00621274 -0.00300090 -0.00310285 -0.00010899 0.000465 -0.04893506 -0.02435778 -0.02440985 -0.00016744 0.000527 -0.02731389 -0.01349134 -0.01357881 -0.00024374 0.000589 -0.03395255 -0.01641623 -0.01719604 -0.00034028 0.000651 -0.04039925 -0.01901221 -0.02092760 -0.00045944 0.000713 -0.04639784 -0.02108392 -0.02471030 -0.00060361 Best wishes, Peng Tao -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120806/a7da4040/attachment.htm
[Pw_forum] My solution to "q not allowed" in a2F run while using q2r.x
I'm very sorry to Mr. Giannozzi. Your name should be written in capital letters, I made a mistake. I just copied your name from the email address. Yours sincerely, Peng Tao -Original Messages- From: "Peng Tao" Sent Time: Saturday, July 21, 2012 To: giannozz at democritos.it, flux_ray12 at 163.com, pw_forum Cc: Subject: [Pw_forum] My solution to "q not allowed" in a2F run while using q2r.x Dear all professors: About half a month ago I happened to meet a problem in q2r run: The ordinary phonon q2r was OK, but the subsequent a2F q2r run showed "q not allowed". I tried to solve it for many times, and in lots of different ways. And I found those phenomenon: 1. When I restarted my calculation in a new folder(NF), it ran with no error. 2. And then I copied these new input files to the old folder(OF), and ran e-ph( dense scf - scf - elph - q2r, the whole run) in OF, error appeared again. 3. When I copied all the files in NF to the OF and ran e-ph in OF, no error appeared. 4. I read q2r.f90, and realized It must be the fault of "a2Fq2r.*". So I deleted "a2Fq2r.*" and ran with the old input files in OF, it turned OK. 5. I copied the wrong "a2Fq2r.51" in the OF (I did a backup) to the NF, and ran e-ph in NF, and the error appeared. Thus I find as soon as the files "a2Fq2r.*" are generated, they are not likely to update with new elph calculations(the whole e-ph calculation). Or, perhaps, they inherit some results of the first calculation. That is why I always meet the same error without delete "a2Fq2r.*", no matter how I changed the input files and deleted the tmp folders. To delete all files and begin with zero is the best choice! And thanks in advance, Mr. giannozz and Mr. Gao. Yours sincerely, Peng Tao -- ------- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- ------- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120721/007448c2/attachment-0001.htm
[Pw_forum] My solution to "q not allowed" in a2F run while using q2r.x
Dear all professors: About half a month ago I happened to meet a problem in q2r run: The ordinary phonon q2r was OK, but the subsequent a2F q2r run showed "q not allowed". I tried to solve it for many times, and in lots of different ways. And I found those phenomenon: 1. When I restarted my calculation in a new folder(NF), it ran with no error. 2. And then I copied these new input files to the old folder(OF), and ran e-ph( dense scf - scf - elph - q2r, the whole run) in OF, error appeared again. 3. When I copied all the files in NF to the OF and ran e-ph in OF, no error appeared. 4. I read q2r.f90, and realized It must be the fault of "a2Fq2r.*". So I deleted "a2Fq2r.*" and ran with the old input files in OF, it turned OK. 5. I copied the wrong "a2Fq2r.51" in the OF (I did a backup) to the NF, and ran e-ph in NF, and the error appeared. Thus I find as soon as the files "a2Fq2r.*" are generated, they are not likely to update with new elph calculations(the whole e-ph calculation). Or, perhaps, they inherit some results of the first calculation. That is why I always meet the same error without delete "a2Fq2r.*", no matter how I changed the input files and deleted the tmp folders. To delete all files and begin with zero is the best choice! And thanks in advance, Mr. giannozz and Mr. Gao. Yours sincerely, Peng Tao -- ------- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120721/3f99bd4e/attachment.htm
[Pw_forum] q not allowed when running q2r.x
Sorry, I assumed you are trying to calculate elph. -Original Messages- From: "Peng Tao" Sent Time: Monday, July 16, 2012 To: "PWSCF Forum" Cc: Subject: Re: [Pw_forum] q not allowed when running q2r.x Where is the "elph=.true." ? No elph means no q in la2F run. > -Original Messages- > From: "\"Alejandro R?bola\"" > Sent Time: Monday, July 16, 2012 > To: pw_forum at pwscf.org > Cc: > Subject: [Pw_forum] q not allowed when running q2r.x > > Dear all, > > I'm trying to calculate the phonon dispersion for STO. I ran successfully > the ph.x code for a grid of q points. Then I'm trying to get the force > constants in real space by using the q2r.x code, but I keep getting the > following error: > > from init : error # 1 > q not allowed > > First I thought it was due to some problem with the recovery mode, my > calculation had been interrupted and then resumed, but then I ran a full > calculation, and I got the same error when running q2r.x. I'm using the > 4.3.2 version. > The phonon input card I'm using is: > > phonons of STO > &inputph > tr2_ph=1.0d-14, > ldisp=.true., > nq1=4, nq2=4, nq3=4 > amass(1)=87.62, > amass(2)=47.867, > amass(3)=15.9994, > epsil=.true. > prefix='sto', > fildyn='sto.dyn', > / > > This runs successfully. > The input for the q2r.x code is simply: > > &input >fildyn='sto.dyn', zasr='simple', flfrc='sto.fc' > / > > and then I get the "q not allowed" message. > > Does anybody know what the problem could be? > > Thank you in advance, > > Alejandro > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120716/2cd781c0/attachment-0001.htm
[Pw_forum] q not allowed when running q2r.x
Where is the "elph=.true." ? No elph means no q in la2F run. > -Original Messages- > From: "\"Alejandro R?bola\"" > Sent Time: Monday, July 16, 2012 > To: pw_forum at pwscf.org > Cc: > Subject: [Pw_forum] q not allowed when running q2r.x > > Dear all, > > I'm trying to calculate the phonon dispersion for STO. I ran successfully > the ph.x code for a grid of q points. Then I'm trying to get the force > constants in real space by using the q2r.x code, but I keep getting the > following error: > > from init : error # 1 > q not allowed > > First I thought it was due to some problem with the recovery mode, my > calculation had been interrupted and then resumed, but then I ran a full > calculation, and I got the same error when running q2r.x. I'm using the > 4.3.2 version. > The phonon input card I'm using is: > > phonons of STO > &inputph > tr2_ph=1.0d-14, > ldisp=.true., > nq1=4, nq2=4, nq3=4 > amass(1)=87.62, > amass(2)=47.867, > amass(3)=15.9994, > epsil=.true. > prefix='sto', > fildyn='sto.dyn', > / > > This runs successfully. > The input for the q2r.x code is simply: > > &input >fildyn='sto.dyn', zasr='simple', flfrc='sto.fc' > / > > and then I get the "q not allowed" message. > > Does anybody know what the problem could be? > > Thank you in advance, > > Alejandro > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120716/2ceee1e9/attachment.htm
[Pw_forum] q not allowed in example07
My mentor said perhaps the damage of evironmental parameters caused this
problem.
-Original Messages-
From: "GAO Zhe"
Sent Time: Friday, July 13, 2012
To: "PWSCF Forum"
Cc:
Subject: Re: [Pw_forum] q not allowed in example07
I tried PHonon/examples/example03, for the el-ph calculation of FCC-Al,
everything shows fine:
running the scf calculation with dense k-point grid... done
running the scf calculation... done
running the el-ph calculation... done
running q2r... done
running matdyn for frequency calculation... done
running matdyn for a2F(omega) calculation... done
running lambda.x for lambda calculation... done
I also tried it by QE v4.3.2 half year ago, also no any problem occurred.
"q-point not allowed" is usually given from the non-high-symmetry point in the
q-points mesh, such as doing vc-relax instead of scf before phonon calculation.
You can verify it in your *.dyn0 file.
--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
At 2012-07-12 20:49:53,"Peng Tao" wrote:
I'm sure there is something wrong I've never been aware. I copied everything in
the file of run_example today, and what a pity it still cannot run. I am so
frustrated. Please help me!
Peng Tao
-Original Messages-
From: "Peng Tao"
Sent Time: Thursday, July 12, 2012
To: "PWSCF Forum" , giannozz at democritos.it
Cc:
Subject: Re: [Pw_forum] q not allowed in example07-Original
Messages-From: "Paolo Giannozzi" Sent Time:
Wednesday, July 11, 2012To: "PWSCF Forum" Cc: Subject:
Re: [Pw_forum] q not allowed in example07On Jul 11, 2012, at 13:50 , Peng Tao
wrote:
> The error did not happen when I tried to calculate the example07 > for the
> first time> about one year ago.
and if you try now? without changing anything in example07?
Yes,I have tried for several times yesterday (The words "right now" I've
chosen), copied the file of run_example with nothing changed.
> -Original Messages-
> From: "Peng Tao"
> Sent Time: Wednesday, July 11, 2012
> To: giannozz at democritos.it, "PWSCF Forum"
> Cc:
> Subject: Re: [Pw_forum] q not allowed in example07
>
> Thank you for your reply!
>
> My QE version is 4.3.2. "wf_collect=.true." is just set to run parallel, and
> I keep other parameters unchanged.
> And I find that the error always exists in both serial and parallel cases.
> The error did not happen when I tried to
> calculate the example07 for the first time about one year ago.
>
> Right now I copy the file of run_example, and run the example in serial.
> Unfortunately the same error occurs again:
>
> Preparing gamma for a2F
>
>
>
> %%
> from init : error # 1
> q not allowed
>
> %%
> stopping ...
>
> And my input files copied from example(keeping everything unchanged except
> ppdir and outdir):
> --
> al.scf.fit.in
> --
> &control
> calculation='scf'
> restart_mode='from_scratch',
> prefix='al',
> pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',
> outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'
> /
> &system
> ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,
> ecutwfc =15.0,
> occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
> la2F = .true.,
> /
> &electrons
> conv_thr = 1.0d-8
> mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> Al 26.98 Al.pz-vbc.UPF
> ATOMIC_POSITIONS
> Al 0.00 0.00 0.00
> K_POINTS {automatic}
> 16 16 16 0 0 0
>
> al.scf.in
> &control
> calculation='scf'
> restart_mode='from_scratch',
> prefix='al',
> pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',
> outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'
> /
> &system
> ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,
> ecutwfc =15.0,
> occupations='smearing', smearing='methfessel-paxton', degauss=0.05
> /
> &electrons
> conv_thr = 1.0d-8
> mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> Al 26.98 Al.pz-vbc.
[Pw_forum] q not allowed when running q2r.x
We meet the same problem. Could anyone give some advice? > -Original Messages- > From: "\"Alejandro R?bola\"" > Sent Time: Monday, July 16, 2012 > To: pw_forum at pwscf.org > Cc: > Subject: [Pw_forum] q not allowed when running q2r.x > > Dear all, > > I'm trying to calculate the phonon dispersion for STO. I ran successfully > the ph.x code for a grid of q points. Then I'm trying to get the force > constants in real space by using the q2r.x code, but I keep getting the > following error: > > from init : error # 1 > q not allowed > > First I thought it was due to some problem with the recovery mode, my > calculation had been interrupted and then resumed, but then I ran a full > calculation, and I got the same error when running q2r.x. I'm using the > 4.3.2 version. > The phonon input card I'm using is: > > phonons of STO > &inputph > tr2_ph=1.0d-14, > ldisp=.true., > nq1=4, nq2=4, nq3=4 > amass(1)=87.62, > amass(2)=47.867, > amass(3)=15.9994, > epsil=.true. > prefix='sto', > fildyn='sto.dyn', > / > > This runs successfully. > The input for the q2r.x code is simply: > > &input >fildyn='sto.dyn', zasr='simple', flfrc='sto.fc' > / > > and then I get the "q not allowed" message. > > Does anybody know what the problem could be? > > Thank you in advance, > > Alejandro > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120716/70d16309/attachment.htm
[Pw_forum] q not allowed in example07
I'm sure there is something wrong I've never been aware. I copied everything in
the file of run_example today, and what a pity it still cannot run. I am so
frustrated. Please help me!
Peng Tao
-Original Messages-----
From: "Peng Tao"
Sent Time: Thursday, July 12, 2012
To: "PWSCF Forum" , giannozz at democritos.it
Cc:
Subject: Re: [Pw_forum] q not allowed in example07-Original
Messages-From: "Paolo Giannozzi" Sent Time:
Wednesday, July 11, 2012To: "PWSCF Forum" Cc: Subject:
Re: [Pw_forum] q not allowed in example07On Jul 11, 2012, at 13:50 , Peng Tao
wrote:
> The error did not happen when I tried to calculate the example07 > for the
> first time> about one year ago.
and if you try now? without changing anything in example07?
Yes,I have tried for several times yesterday (The words "right now" I've
chosen), copied the file of run_example with nothing changed.
> -Original Messages-
> From: "Peng Tao"
> Sent Time: Wednesday, July 11, 2012
> To: giannozz at democritos.it, "PWSCF Forum"
> Cc:
> Subject: Re: [Pw_forum] q not allowed in example07
>
> Thank you for your reply!
>
> My QE version is 4.3.2. "wf_collect=.true." is just set to run parallel, and
> I keep other parameters unchanged.
> And I find that the error always exists in both serial and parallel cases.
> The error did not happen when I tried to
> calculate the example07 for the first time about one year ago.
>
> Right now I copy the file of run_example, and run the example in serial.
> Unfortunately the same error occurs again:
>
> Preparing gamma for a2F
>
>
>
> %%
> from init : error # 1
> q not allowed
>
> %%
> stopping ...
>
> And my input files copied from example(keeping everything unchanged except
> ppdir and outdir):
> --
> al.scf.fit.in
> --
> &control
> calculation='scf'
> restart_mode='from_scratch',
> prefix='al',
> pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',
> outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'
> /
> &system
> ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,
> ecutwfc =15.0,
> occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
> la2F = .true.,
> /
> &electrons
> conv_thr = 1.0d-8
> mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> Al 26.98 Al.pz-vbc.UPF
> ATOMIC_POSITIONS
> Al 0.00 0.00 0.00
> K_POINTS {automatic}
> 16 16 16 0 0 0
>
> al.scf.in
> &control
> calculation='scf'
> restart_mode='from_scratch',
> prefix='al',
> pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',
> outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'
> /
> &system
> ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,
> ecutwfc =15.0,
> occupations='smearing', smearing='methfessel-paxton', degauss=0.05
> /
> &electrons
> conv_thr = 1.0d-8
> mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> Al 26.98 Al.pz-vbc.UPF
> ATOMIC_POSITIONS
> Al 0.00 0.00 0.00
> K_POINTS {automatic}
> 8 8 8 0 0 0
>
> al.elph.in
> ---
> Electron-phonon coefficients for Al
> &inputph
> tr2_ph=1.0d-10,
> prefix='al',
> fildvscf='aldv',
> amass(1)=26.98,
> outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/',
> fildyn='al.dyn',
> elph=.true.,
> trans=.true.,
> ldisp=.true.
> nq1=4, nq2=4, nq3=4
> /
>
> q2r.in
> --------
> &input
> zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true.
> /
>
> --
> Please help me! Thanks in advance.
>
> Warmest regards,
> Peng Tao
>
>
>
>
>
>
>
>
>
>
&g
[Pw_forum] q not allowed in example07
Yes,I have tried for several times yesterday (The words "right now" I've
chosen), copied the file of run_example with nothing changed.
> -Original Messages-----
> From: "Peng Tao"
> Sent Time: Wednesday, July 11, 2012
> To: giannozz at democritos.it, "PWSCF Forum"
> Cc:
> Subject: Re: [Pw_forum] q not allowed in example07
>
> Thank you for your reply!
>
> My QE version is 4.3.2. "wf_collect=.true." is just set to run parallel, and
> I keep other parameters unchanged.
> And I find that the error always exists in both serial and parallel cases.
> The error did not happen when I tried to
> calculate the example07 for the first time about one year ago.
>
> Right now I copy the file of run_example, and run the example in serial.
> Unfortunately the same error occurs again:
>
> Preparing gamma for a2F
>
>
>
> %%
> from init : error # 1
> q not allowed
>
> %%
> stopping ...
>
> And my input files copied from example(keeping everything unchanged except
> ppdir and outdir):
> --
> al.scf.fit.in
> --
> &control
> calculation='scf'
> restart_mode='from_scratch',
> prefix='al',
> pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',
> outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'
> /
> &system
> ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,
> ecutwfc =15.0,
> occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
> la2F = .true.,
> /
> &electrons
> conv_thr = 1.0d-8
> mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> Al 26.98 Al.pz-vbc.UPF
> ATOMIC_POSITIONS
> Al 0.00 0.00 0.00
> K_POINTS {automatic}
> 16 16 16 0 0 0
>
> al.scf.in
> &control
> calculation='scf'
> restart_mode='from_scratch',
> prefix='al',
> pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',
> outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'
> /
> &system
> ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,
> ecutwfc =15.0,
> occupations='smearing', smearing='methfessel-paxton', degauss=0.05
> /
> &electrons
> conv_thr = 1.0d-8
> mixing_beta = 0.7
> /
> ATOMIC_SPECIES
> Al 26.98 Al.pz-vbc.UPF
> ATOMIC_POSITIONS
> Al 0.00 0.00 0.00
> K_POINTS {automatic}
> 8 8 8 0 0 0
>
> al.elph.in
> ---
> Electron-phonon coefficients for Al
> &inputph
> tr2_ph=1.0d-10,
> prefix='al',
> fildvscf='aldv',
> amass(1)=26.98,
> outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/',
> fildyn='al.dyn',
> elph=.true.,
> trans=.true.,
> ldisp=.true.
> nq1=4, nq2=4, nq3=4
> /
>
> q2r.in
>
> &input
> zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true.
> /
>
> --
> Please help me! Thanks in advance.
>
> Warmest regards,
> Peng Tao
>
>
>
>
>
>
>
>
>
>
> ---
> > -Original Messages-
> > From: "Paolo Giannozzi"
> > Sent Time: Wednesday, July 11, 2012
> > To: "PWSCF Forum"
> > Cc:
> > Subject: Re: [Pw_forum] q not allowed in example07
> >
> >
> > On Jul 11, 2012, at 8:33 , Peng Tao wrote:
> >
> > > I use the identical parameters as the example and do not change
> > > anything
> > > except the out_dir and pp_dir.
> >
> > not true: this
> >
> > > wf_collect=.true.
> >
> > is not in the example. And you haven't explained
> > - which version of th
[Pw_forum] q not allowed in example07
Thank you for your reply!
My QE version is 4.3.2. "wf_collect=.true." is just set to run parallel, and I
keep other parameters unchanged.
And I find that the error always exists in both serial and parallel cases. The
error did not happen when I tried to
calculate the example07 for the first time about one year ago.
Right now I copy the file of run_example, and run the example in serial.
Unfortunately the same error occurs again:
Preparing gamma for a2F
%%
from init : error # 1
q not allowed
%%
stopping ...
And my input files copied from example(keeping everything unchanged except
ppdir and outdir):
--
al.scf.fit.in
--
&control
calculation='scf'
restart_mode='from_scratch',
prefix='al',
pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',
outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'
/
&system
ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,
ecutwfc =15.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
la2F = .true.,
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98 Al.pz-vbc.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
K_POINTS {automatic}
16 16 16 0 0 0
al.scf.in
&control
calculation='scf'
restart_mode='from_scratch',
prefix='al',
pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',
outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'
/
&system
ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,
ecutwfc =15.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98 Al.pz-vbc.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
K_POINTS {automatic}
8 8 8 0 0 0
al.elph.in
---
Electron-phonon coefficients for Al
&inputph
tr2_ph=1.0d-10,
prefix='al',
fildvscf='aldv',
amass(1)=26.98,
outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/',
fildyn='al.dyn',
elph=.true.,
trans=.true.,
ldisp=.true.
nq1=4, nq2=4, nq3=4
/
q2r.in
--------
&input
zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true.
/
--
Please help me! Thanks in advance.
Warmest regards,
Peng Tao
-------
> -Original Messages-
> From: "Paolo Giannozzi"
> Sent Time: Wednesday, July 11, 2012
> To: "PWSCF Forum"
> Cc:
> Subject: Re: [Pw_forum] q not allowed in example07
>
>
> On Jul 11, 2012, at 8:33 , Peng Tao wrote:
>
> > I use the identical parameters as the example and do not change
> > anything
> > except the out_dir and pp_dir.
>
> not true: this
>
> > wf_collect=.true.
>
> is not in the example. And you haven't explained
> - which version of the code you are talking about
> - if you are running in serial or in parallel, and how in the latter
> case
> - whether the unmodified example works
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
--
---
PH.D. candidate Peng Tao
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone +86-024-83978751
---
[Pw_forum] q not allowed in example07
Dear all,
It seems very strange that when I run the example07: The error of "q not
allowed"
occurs when the command q2r.x is executed. I use the identical parameters as
the
example and do not change anything except the out_dir and pp_dir.
Here are my input and output files:
--
al.scf.fit.in
&control
calculation='scf'
restart_mode='from_scratch',
prefix='al',
wf_collect=.true.
pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',
outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'
/
&system
ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,
ecutwfc =15.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
la2F = .true.,
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98 Al.pz-vbc.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
K_POINTS {automatic}
16 16 16 0 0 0
al.scf.in
&control
calculation='scf'
restart_mode='from_scratch',
prefix='al',
wf_collect=.true.
pseudo_dir = '/home/soft/q-e-scm-2009-07-04/espresso/pseudo/',
outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/'
/
&system
ibrav= 2, celldm(1) =7.5, nat= 1, ntyp= 1,
ecutwfc =15.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98 Al.pz-vbc.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
K_POINTS {automatic}
8 8 8 0 0 0
al.elph.in
Electron-phonon coefficients for Al
&inputph
tr2_ph=1.0d-10,
prefix='al',
fildvscf='aldv',
amass(1)=26.98,
outdir='/home/taopeng/Documents/pwscf/examples/example07/trat/',
fildyn='al.dyn',
elph=.true.,
trans=.true.,
ldisp=.true.
nq1=4, nq2=4, nq3=4
/
-
q2r.in
&input
zasr='simple', fildyn='al.dyn', flfrc='Al444.fc', la2F=.true.
/
-
q2r.out
reading force constants from file al.dyn8
nqs=6
q= -0.5000 -1. 0.
q= 0. 1. 0.5000
q= 0. -1. -0.5000
q= 0.5000 1. 0.
q= -1. -0.5000 0.
q= 0. -0.5000 -1.
q-space grid ok, #points = 64
fft-check success (sum of imaginary terms < 10^-12)
Preparing gamma for a2F
%%%%%%
from init : error # 1
q not allowed
%%
stopping ...
Thanks in advance!
Warmest regards,
Peng Tao
--
---
PH.D. candidate Peng Tao
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone +86-024-83978751
---
-- next part --
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[Pw_forum] GRID example of e-ph
OK. Thank you very much. What a pity that my QE version is 4.3.2. I'll update it soon. Yours, Plato > -Original Messages- > From: "Andrea Dal Corso" > Sent Time: Tuesday, July 10, 2012 > To: "PWSCF Forum" > Cc: > Subject: Re: [Pw_forum] GRID example of e-ph > > > On Tue, 2012-07-10 at 09:33 +0800, Peng Tao wrote: > > Dear all, > > > > > > As we know, the phonon calculation is quite slow and unexpected errors > > might occur at any time. > > Thanks to the GRID example, split runs is available. However, no > > example is provided to split > > the e-ph calculation. So, dear professors, could you show me a method > > to realize it? > > > > PHonon/examples/GRID_example/run_example_2 > > in QE 5.0. > > HTH > > Andrea > > > > Sincerely yours > > Plato Tao > > > > -- > > --- > > PH.D. candidate Peng Tao > > Magnetism and Magnetic Materials Division > > National Laboratory for Material Science > > Institute of Metal Research, Chinese Academy of Sciences > > Phone +86-024-83978751 > > --- > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > -- > Andrea Dal CorsoTel. 0039-040-3787428 > SISSA, Via Bonomea 265 Fax. 0039-040-3787249 > I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 ---
[Pw_forum] GRID example of e-ph
Dear all, As we know, the phonon calculation is quite slow and unexpected errors might occur at any time. Thanks to the GRID example, split runs is available. However, no example is provided to split the e-ph calculation. So, dear professors, could you show me a method to realize it? Sincerely yours Plato Tao -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120710/65855266/attachment.htm
[Pw_forum] q not allowed when using q2r.x to calculate a2F
Dear all, I happened to meet a problem during the e-ph constant calculation. When I apply the q2r.x, the calculation of ordinary phonon force constant matrix seems OK, but the following step of a2F calculation shows an error as follows: q-space grid ok, #points = 100 fft-check warning: sum of imaginary terms = .1593535E-07 Preparing gamma for a2F %% from init : error # 1 q not allowed %% What reason causes this error? Any advice I would be very grateful. Best regards, Plato Tao -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120709/4a880a84/attachment.htm
[Pw_forum] Am I right?
Dear all, I am going to apply the "rigid-band model" to the slightly hole-doped systems. In order to realize it, I set tot_charge=0.01, and keep other parameters remaining unchanged. Am I right? Is this the "rigid-band model"? Please help me. Yours sincerely, Plato Tao -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 ---
[Pw_forum] starting and expecting charges are differ when using ph.x
Dear all, I'm trying to calculate the phonon dispersion of charged system. I set tot_charge=0.5, and phonon calculation is executed after scf run. And an error occurs as follows: Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb (286, 10) NL pseudopotentials 0.10 Mb (286, 24) Each V/rho on FFT grid 0.61 Mb ( 4) Each G-vector array 0.06 Mb ( 8439) G-vector shells 0.03 Mb ( 3989) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb (286, 40) Each subspace H/S matrix0.02 Mb ( 40, 40) Each matrix 0.00 Mb ( 24, 10) The potential is recalculated from file : ./trat/_ph0/e_q2/e.save/charge-density.dat %% from potinit : error # 1 starting and expected charges differ %% stopping ... What's wrong with it? Here are my scf and phonon input files: &CONTROL prefix='e', calculation = "scf", tstress=.true. wf_collect=.true. tprnfor=.true. forc_conv_thr=1.0D-5, pseudo_dir = "./", outdir = "./trat/", / &SYSTEM ibrav = 6, celldm(1)=35, celldm(3)=0.153, nat = 6, ntyp= 2, ecutwfc = 30.80 ecutrho = 300.0 occupations = "smearing", smearing= "gaussian", degauss = 0.03D0, tot_charge = 0.5 / &ELECTRONS mixing_beta = 0.3D0, conv_thr= 1.D-10, / ATOMIC_SPECIES .. ATOMIC_POSITIONS crystal .. K_POINTS AUTOMATIC 1 1 80 0 0 0 - - phonon for ** &inputph tr2_ph=1.0d-14, prefix='e', fildvscf='edv', outdir='./trat/', fildyn='e.dyn', trans=.true., ldisp=.true., nq1=1, nq2=1, nq3=5 / Thank you very much! Warmest regards, Plato Tao
[Pw_forum] Magnetic susceptibility in GIPAW calculation
Dear all,
I find it is difficult to understand the magnetic susceptibility in GIPAW
output files. It is written like this:
? ? ?chi_bare pGv (HH) in 10^{-6} cm^3/mol:
? ? ? ? ? ?-17.5504 ? ? ? ? ?0. ? ? ? ? ?0.
? ? ? ? ? ? ?0. ? ? ? ?-18.2449 ? ? ? ? ?0.
? ? ? ? ? ? ?0. ? ? ? ? ?0. ? ? ? ?-24.3766
? ? ?chi_bare vGv (VV) in 10^{-6} cm^3/mol:
? ? ? ? ? ?-17.8523 ? ? ? ? ?0. ? ? ? ? ?0.
? ? ? ? ? ? ?0. ? ? ? ?-15.4914 ? ? ? ? ?0.
? ? ? ? ? ? ?0. ? ? ? ? ?0. ? ? ? ?-25.0791
What is "pGv" or "vGv"?
And, I want to investigate how the susceptibility varies with the time. Is it
possible for GIPAW to realize this?
Thank you very much and many regards.
Plato Tao
--
---
PH.D. candidate Peng Tao
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone +86-024-83978751
---
[Pw_forum] Error band structure
Dear Said,
It is not an error. When you enlarge the primitive cell, the brillouin zone
gets smaller. Moreover, some high symmetric points might be overlapped with
Gamma, for the symmetry is changed (ibrav changes). This effect is called
brillouin zone folding.
Plato Tao
-Original Messages-
From: "Said Asma"
Sent Time: Thursday, April 26, 2012
To: "giannozz at democritos.it" , "pw_forum at
pwscf.org"
Cc:
Subject: [Pw_forum] Error band structure
Dear Giannozzi ,
I did the band structure of BN (zinc blende) with two atoms and I found a
indirect gap (like literature) Gamma-X. But when I did it with 8 atoms I found
direct gap Gamma -Gamma.
Normally if we change (nat = 2, ibrav = 2) to (nat = 8, ibrav = 1),we find the
same nature of gap (the unit cell has changedtosimplecubic).
If such we have the composition B0.25Ga0.75N how we can determine the nature of
gap?
Why such a problem occurs?
My input files is as following:
*With TWO ATOMS:
cat > bn.band.in << EOF
&control
calculation='bands'
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
prefix='bn'
/
&system
ibrav= 2, celldm(1) = 6.76, nat= 2, ntyp= 2,
ecutwfc = 60.0,
occupations ='smearing',
smearing = 'methfessel-paxton',
degauss= 0.03,
/
&electrons
conv_thr = 1.0d-7 ,
mixing_mode = 'plain' ,
mixing_beta = 0.2 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
B 10.811 B.pz-vbc.UPF
N 14.007 N.pz-vbc.UPF
ATOMIC_POSITIONS
B 0.00 0.00 0.00
N 0.25 0.25 0.25
K_POINTS {crystal_b}
5
0.5 0.5 0.5 400
000400
1.0 00400
0.75 0.75 0400
000400
EOF
$ECHO " running the band-structure calculation for bn...\c"
$PW_COMMAND < bn.band.in > bn.band.out
check_failure $?
$ECHO " done"
*and WITH 8 ATOMS:
cat > bn.band.in << EOF
&control
calculation='bands'
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
prefix='bn'
/
&system
ibrav= 1, celldm(1) = 6.82, nat=8, ntyp= 2,
ecutwfc = 40.0, nbnd = 40,
occupations ='smearing',
smearing = 'methfessel-paxton',
degauss= 0.02,
/
&electrons
conv_thr = 1.0d-7,
mixing_beta = 0.2,
/
ATOMIC_SPECIES
B 10.811 B.pz-vbc.UPF
N 14.007 N.pz-vbc.UPF
ATOMIC_POSITIONS
B 0.0000.0000.000
N 0.2500.2500.250
B 0.0000.5000.500
N 0.2500.7500.750
B 0.5000.5000.000
N 0.7500.2500.750
B 0.5000.0000.500
N 0.7500.7500.250
K_POINTS {crystal_b}
4
00040
0.5 0040
0.5 0.5 040
00040
EOF
$ECHO " running the band-structure calculation for bn...\c"
$PW_COMMAND < bn.band.in > bn.band.out
check_failure $?
$ECHO " done"
Any help would be appreciated.
Best regards,
Said Asma
bests
Said Asma
--
---
PH.D. candidate Peng Tao
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone +86-024-83978751
---
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[Pw_forum] relativitic pseudopotential for Bi, PZ approximation
Sorry for my misleading words.(-? I was just insisting that it's better be free, for the commercialization is a bit like VASP or win2k. Plato > -- > ???: "Nicola Marzari" > : 2012?4?12? ??? > ???: "Peng Tao" > ??: pw_forum > ??: Re: [Pw_forum] relativitic pseudopotential for Bi, PZ approximation > > > > Dear Plato, > > > the point is that QE is a free, open-source community project, a bit > like Linux (as opposed to, say, Windows or Mac) - the spirit is to try > and empower people to become electronic-structure researchers, > rather than users. > > Becoming an expert in pseudopotential generation (or any other > complex task of one's choice) makes someone a better scientist, > in this field. Of course, time is limited, and goals can be > different, so everyone is welcome to make whatever use of the > tool they wish for. > > Still, the world will be a more interesting place if everyone > asks oneself what they can do for the community, rather than > what the community can do for them (JFK, more or less). > > nicola > > > On 12/04/2012 03:33, Peng Tao wrote: > > It's a nice idea but the generation of pseudo is a boring and complicated > > work. The most important point is the market is too limited and researchers > > have the choice changing pwscf to VASP or win2k. Thus I am not sure about > > this deal. It is just my personal view and hope there would be pseudos > > available as many as possible. > > > > Plato Tao > > ------ > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 ---
[Pw_forum] relativitic pseudopotential for Bi, PZ approximation
It's a nice idea but the generation of pseudo is a boring and complicated work. The most important point is the market is too limited and researchers have the choice changing pwscf to VASP or win2k. Thus I am not sure about this deal. It is just my personal view and hope there would be pseudos available as many as possible. Plato Tao > -- > ???: "Axel Kohlmeyer" > : 2012?4?12? ??? > ???: "Peng Tao" > ??: "ramzi alaya" , pw_forum > ??: Re: [Pw_forum] relativitic pseudopotential for Bi, PZ approximation > > On Wed, Apr 11, 2012 at 8:23 PM, Peng Tao wrote: > > It's really a pity that pwscf has so few pseudopotentials. T_T > > here is a business opportunity: > > p-bay > > where people can bid on custom pseudopotentials. > > all that is need would be a suitable currency. i could > imagine that if something valuable enough was offered > in exchange, some people might become interested > in specializing on generating custom potentials. > > , > axel. > > > > -- > > ???: "ramzi alaya" > > : 2012?4?11? ??? > > ???: pw_forum at pwscf.org > > ??: > > ??: [Pw_forum] relativitic pseudopotential for Bi, PZ approximation > > > > > > Dear all; > > > > I checked the Pwscf for US Bi?PZ relativitic?pseudopotential but could not > > find or generate it myself . Thus could you please send me Bi US > > pseudopotential with PZ approximation. > > > > Thank you. > > Regards. > > > > > > > > ** > > Ramzi Alaya > > > > E-mail?: ramzialaya at hotmail.fr > > Facult? des Sciences de Gab?s, Cit? Erriadh 6072 Gab?s- Tunisie > > Unit? de Recherche sur les H?t?ro-Epitaxies et Applications > > > > > > > > > > > > > > -- > > --- > > PH.D. candidate Peng Tao > > Magnetism and Magnetic Materials Division > > National Laboratory for Material Science > > Institute of Metal Research, Chinese Academy of Sciences > > Phone ?+86-024-83978751 > > --- > > > > > > _______ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > Dr. Axel Kohlmeyer > akohlmey at gmail.com ?http://goo.gl/1wk0 > > College of Science and Technology > Temple University, Philadelphia PA, USA. -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 ---
[Pw_forum] relativitic pseudopotential for Bi, PZ approximation
It's really a pity that pwscf has so few pseudopotentials. T_T -- ???: "ramzi alaya" : 2012?4?11? ??? ???: pw_forum at pwscf.org ??: ??: [Pw_forum] relativitic pseudopotential for Bi, PZ approximation Dear all; I checked the Pwscf for US Bi PZ relativitic pseudopotential but could not find or generate it myself . Thus could you please send me Bi US pseudopotential with PZ approximation. Thank you. Regards. ** Ramzi Alaya E-mail : ramzialaya at hotmail.fr Facult? des Sciences de Gab?s, Cit? Erriadh 6072 Gab?s- Tunisie Unit? de Recherche sur les H?t?ro-Epitaxies et Applications -- --- PH.D. candidate Peng Tao Magnetism and Magnetic Materials Division National Laboratory for Material Science Institute of Metal Research, Chinese Academy of Sciences Phone +86-024-83978751 --- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120412/ef3f1ffb/attachment.htm
