[Pw_forum] Extracting charge density difference
Dear All, Please can some explain how I can specify spanning vectorsie e1, e2 in two dimension for extracting charge density difference values in xcrysden output format. The structure is hexagonal with plane in a perpendicular direction ?(10-10), (hkil), i = -1. Thank you Yusuf Zuntu Postgraduate student UPM. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121212/f8c25db2/attachment.html
[Pw_forum] contradictory results of electron-phonon interaction for different k-grids
> Dear all pw users: > > I'm using QE-5.0.1 to calculate electron-phonon interaction for a ternary > system (ibrav=4) with Li, B, and C. > But I get contradictory results for different k-grids. > > Calculation details: > I choose ecutwfc =40.0, ecutrho=480.0, combined with smearing = 'gaussian', > degauss = 0.02 Ry. > The lattice parameters have been relaxed for different k-grid and pseudo > potentials to get > the corresponding equilibrium point. For example, the lattice parameters for > pbe US potentials > are about a=2.84 angstrom and c=7.12 angstrom. I set conv_thr = 1.0d-14 and > tr2_ph=1.0d-18 > in the scf and phonon calculation, respectively. > > I use three different groups of k-grids to test the calculated results. > the first group: > densh k-grid: 24x24x12 > coarse k-grid: 12x12x6 >q-grid: 8x8x4 > the second group: > densh k-grid: 32x32x16 > coarse k-grid: 16x16x8 >q-grid: 8x8x4 > the third group: > densh k-grid: 36x36x24 > coarse k-grid: 18x18x12 >q-grid: 6x6x4 > > > Different pseudo potentials are also tested. > > PBE: > Li 6.941 Li.pbe-s-van_ak.UPF > C 12.011 C.pbe-van_ak.UPF > B 10.81 B.pbe-n-van_ak.UPF > > PW91: > Li 6.941 Li.pw91-s-van_ak.UPF > C 12.011 C.pw91-van_ak.UPF > B 10.81 B.pw91-n-van.UPF > > PZ (combined NCPP and USPP): > Li 6.941 Li.pz-s-van_ak.UPF > C 12.011 C.pz-van_ak.UPF > B 10.81 B.pz-bhs.UPF > > PZ-vbc: > Li 6.941 Li.pz-n-vbc.UPF > C 12.011 C.pz-vbc.UPF > B 10.81 B.pz-vbc.UPF > > Input file for electron-phonon interaction: > > &inputph > tr2_ph=1.0d-18, > prefix='LiBC', > fildvscf='LiBCdv', > amass(1)=6.941, > amass(2)=12.011, > amass(3)=10.81 > outdir='/home/gm/work/tmp/', > fildyn='LiBC.dyn', > electron_phonon='interpolated' > trans=.true., > ldisp=.true. > nq1=6, nq2=6, nq3=4 > > My questions are as follows. > > (1)The electron-phonon interaction parameter lambda is extremely large for > the lowest phonon > branch at some q points. For example for pbe-USPP, the largest lambda for the > first group is 2.1725 > at q = (0.0 -0.577350269 0.099769209 ), for second group is > 19.4839 at > q = (0.12500 0.360843918 0.0 ), and for third group is > 3.2192 at > q = (0.0 -0.577350269 0.099718425 ). And the similar behaviors > for PZ-NCPP. > Is the extremely large lambda for lowest phonon branch reasonable? > (2)for the third group k-grid with PBE-USPP, when asr=simple, there is a > small imaginary > frequency about -8 cm^-1 around Gamma to A (0,0,pi/c). But when asr=crystal, > there is no > imaginary frequency along the high symmetry lines. While for PZ-PP, when > asr=simple, > there is no imaginary frequency along the high symmetry lines. So which > result should I trust? > (3) For the second group, after applid asr, there are lots of imaginary > frequencies, with the > maximum about -167 cm^-1 at q=(0.186667 0.323316 0.199453). The result > contradict that of > the third group. But the first group k-grid show similar behavior with the > third group, > why does the second group k-grid show different results? > > Could anyone give me some clue? I am greatly indebted to you for your help. > Thanks again! > > Miao Gao > -- > Ph.D. student of Department of Physics, > Renmin University of China. > -- > > > > > > > -- next part -- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20121212/1fe2fb77/attachment-0001.html > > > -- > > Message: 4 > Date: Wed, 12 Dec 2012 09:57:31 +0100 > From: Lorenzo Paulatto > Subject: Re: [Pw_forum] contradictory results of electron-phonon > interaction for different k-grids > To: PWSCF Forum > Message-ID: > > Content-Type: text/plain; charset="utf-8" > > On 12 December 2012 05:42, ?? wrote: > > > (3) For the second group, after applid asr, there are lots of imaginary > > frequencies, with the > > > > maximum about -167 cm^-1 at q=(0.186667 0.323316 0.199453). The result > > contradict that of > > the third group. But the first group k-grid show similar behavior with the > > third group, > > why does the second group k-grid show different results? > > > > Dear Miao Gao, > the equilibrium lattice parameter and atomic positions depend on the choice > of functional: you should
[Pw_forum] problem with plotband.x
Hi Surender, this problem is not only in Quantum Espresso-5.0, I usually use 4.2 and I have the same problem. If you check the energies in your band or nscf output file you will see that at given Kpoint the bands and energies are not the same that in the file given by bands.x. So the problem comes from the bands.x program , it is not assigning the energies properly to each band and it is happening when the bands get degenerate states or almost touch beetwen them. So you could write something to read properly the energies and generate your own filband file. An scatter plot type should produce an adecuate band structure. 2012/12/12 Surender > Dear all, > > I have just compiled Quantum Espresso-5.0, using Intel compilers 12.1.6 > and MKL. Installation went fine and I have all the executable in bin > directory. Now I am running band structure calculations for silicon. But > the band structure has some discrepancies (I mean when I compared it with > the silicon band structure given in hands on tutorials at > http://www.fisica.uniud.it/~giannozz/QE-Tutorial/ there are some band > crossovers). I don't know whether it?s problem a problem of plotband.x or > something else. That?s why I am attaching all the input files and copies > of band structures which might be helpful in diagnosing the problem. > > Thanks & regards, > Surender > IIT Bombay, India > > > > PS : "siband.ps" is the calculated band structure while > "siband.actual.pdf" is from hands on tutorials > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121212/fe32fad4/attachment.html
[Pw_forum] problem with plotband.x
Dear all, I have just compiled Quantum Espresso-5.0, using Intel compilers 12.1.6 and MKL. Installation went fine and I have all the executable in bin directory. Now I am running band structure calculations for silicon. But the band structure has some discrepancies (I mean when I compared it with the silicon band structure given in hands on tutorials at http://www.fisica.uniud.it/~giannozz/QE-Tutorial/ there are some band crossovers). I don't know whether it?s problem a problem of plotband.x or something else. That?s why I am attaching all the input files and copies of band structures which might be helpful in diagnosing the problem. Thanks & regards, Surender IIT Bombay, India PS : "siband.ps" is the calculated band structure while "siband.actual.pdf" is from hands on tutorials -- next part -- A non-text attachment was scrubbed... Name: si.scf.in Type: application/octet-stream Size: 472 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121212/6c762910/attachment-0004.obj -- next part -- A non-text attachment was scrubbed... Name: si.bands.in Type: application/octet-stream Size: 4363 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121212/6c762910/attachment-0005.obj -- next part -- A non-text attachment was scrubbed... Name: si.bands.pp.in Type: application/octet-stream Size: 80 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121212/6c762910/attachment-0006.obj -- next part -- A non-text attachment was scrubbed... Name: siband Type: application/octet-stream Size: 10630 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121212/6c762910/attachment-0007.obj -- next part -- A non-text attachment was scrubbed... Name: siband.ps Type: application/postscript Size: 50896 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121212/6c762910/attachment-0001.ps -- next part -- A non-text attachment was scrubbed... Name: siband.actual.pdf Type: application/pdf Size: 40082 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20121212/6c762910/attachment-0001.pdf
[Pw_forum] documentation for dynmat.x
Dear QE developers, As far I can tell, there is no documentation available in the Doc directory or linked from http://www.quantum-espresso.org/?page_id=878 regarding dynmat.x. I could only find information about what to put in the input file by inspecting the comments in the header of PHonon/PH/dynmat.f90. I suggest putting this information in Doc and/or the website too for the convenience of users. On another note, installing Wannier90 by 'make w90' does not work. It seems like it does not try to download the archive before attempting to unpack. [17:05:16][Davids-MacBook-Pro:espresso-5.0.2] make w90 test -d bin || mkdir bin cd install ; make -f extlibs_makefile libblas touch fake_libblas.a rm fake_libblas.a cd install ; make -f extlibs_makefile liblapack touch fake_liblapack.a rm fake_liblapack.a cd install ; make -f plugins_makefile w90 if test ! -d ../W90; then \ (gzip -dc ../archive/wannier90-1.2.tar.gz | (cd ../ ; tar -xvf -)) ; \ (cd ../ ; ln -s wannier90-1.2 W90) ; fi gzip: ../archive/wannier90-1.2.tar.gz: unexpected end of file touch uncompress-w90 cd ../W90 ; \ if (test -e ../install/make_wannier90.sys) || (test -d ../W90); then \ (cp ../install/make_wannier90.sys ../W90/make.sys); fi /bin/sh: line 0: cd: ../W90: No such file or directory cp: ../W90/make.sys: No such file or directory make[1]: *** [configure-w90] Error 1 make: *** [w90] Error 2 David Strubbe MIT -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121212/764824f3/attachment.html
[Pw_forum] error: "ortho went bananas" in cp.x run
Dear Emine and Prof. Paolo,
Thanks for your reply. I am able to run cp.x with NCPP pseudo-potentials
with putting the orthonormalization= 'ortho' and puting the dt=2, as
suggested by Prof. Paolo. But facing to run USPP type pseudopotntial in
cp.x and gives the above mentioned error: ' ortho went bananas'.
> Besides Paolo's suggestions:
>
> 1.I would specifically add that atomic positions are in crystal
> coordinates by {crystal}
> 2.Update to the latest version of the code,
I am using espresso-5.0.1 with 32 machine in serial mode (single machine ).
> or even SVN version,
> since certain type of ultrasoft pseudopotentials were not treated
> correctly in cp until not that long ago.
>
Then how i can check which USPP type should we use in cp.x run because
i face the problem to run the USPP based cp.x run.
> 3.Perform the same calculation with norm conserving pseudopotenials
> and let us know if anything changes.
>
I am able to run cp.x for the norm conserving pseudopotenials.
>
> --
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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[Pw_forum] contradictory results of electron-phonon interaction for different k-grids
Dear all pw users: I'm using QE-5.0.1 to calculate electron-phonon interaction for a ternary system (ibrav=4) with Li, B, and C. But I get contradictory results for different k-grids. Calculation details: I choose ecutwfc =40.0, ecutrho=480.0, combined with smearing = 'gaussian', degauss = 0.02 Ry. The lattice parameters have been relaxed for different k-grid and pseudo potentials to get the corresponding equilibrium point. For example, the lattice parameters for pbe US potentials are about a=2.84 angstrom and c=7.12 angstrom. I set conv_thr = 1.0d-14 and tr2_ph=1.0d-18 in the scf and phonon calculation, respectively. I use three different groups of k-grids to test the calculated results. the first group: densh k-grid: 24x24x12 coarse k-grid: 12x12x6 q-grid: 8x8x4 the second group: densh k-grid: 32x32x16 coarse k-grid: 16x16x8 q-grid: 8x8x4 the third group: densh k-grid: 36x36x24 coarse k-grid: 18x18x12 q-grid: 6x6x4 Different pseudo potentials are also tested. PBE: Li 6.941 Li.pbe-s-van_ak.UPF C 12.011 C.pbe-van_ak.UPF B 10.81 B.pbe-n-van_ak.UPF PW91: Li 6.941 Li.pw91-s-van_ak.UPF C 12.011 C.pw91-van_ak.UPF B 10.81 B.pw91-n-van.UPF PZ (combined NCPP and USPP): Li 6.941 Li.pz-s-van_ak.UPF C 12.011 C.pz-van_ak.UPF B 10.81 B.pz-bhs.UPF PZ-vbc: Li 6.941 Li.pz-n-vbc.UPF C 12.011 C.pz-vbc.UPF B 10.81 B.pz-vbc.UPF Input file for electron-phonon interaction: &inputph tr2_ph=1.0d-18, prefix='LiBC', fildvscf='LiBCdv', amass(1)=6.941, amass(2)=12.011, amass(3)=10.81 outdir='/home/gm/work/tmp/', fildyn='LiBC.dyn', electron_phonon='interpolated' trans=.true., ldisp=.true. nq1=6, nq2=6, nq3=4 My questions are as follows. (1)The electron-phonon interaction parameter lambda is extremely large for the lowest phonon branch at some q points. For example for pbe-USPP, the largest lambda for the first group is 2.1725 at q = (0.0 -0.577350269 0.099769209 ), for second group is 19.4839 at q = (0.12500 0.360843918 0.0 ), and for third group is 3.2192 at q = (0.0 -0.577350269 0.099718425 ). And the similar behaviors for PZ-NCPP. Is the extremely large lambda for lowest phonon branch reasonable? (2)for the third group k-grid with PBE-USPP, when asr=simple, there is a small imaginary frequency about -8 cm^-1 around Gamma to A (0,0,pi/c). But when asr=crystal, there is no imaginary frequency along the high symmetry lines. While for PZ-PP, when asr=simple, there is no imaginary frequency along the high symmetry lines. So which result should I trust? (3) For the second group, after applid asr, there are lots of imaginary frequencies, with the maximum about -167 cm^-1 at q=(0.186667 0.323316 0.199453). The result contradict that of the third group. But the first group k-grid show similar behavior with the third group, why does the second group k-grid show different results? Could anyone give me some clue? I am greatly indebted to you for your help. Thanks again! Miao Gao -- Ph.D. student of Department of Physics, Renmin University of China. -- -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121212/1fe2fb77/attachment.html
[Pw_forum] error: "ortho went bananas" in cp.x run
Dear Brahma Pandey
Please follow the instructions in the link below to download the svn
version of the code
http://qe-forge.org/gf/project/q-e/scmsvn/?action=AccessInfo
Compile, make and run the same job with this latest version of the
code using USPP pseudos
and let us know how it works out for you.
Thanks,
emine
Quoting Bramha Pandey :
> Dear Emine and Prof. Paolo,
> Thanks for your reply. I am able to run cp.x with NCPP pseudo-potentials
> with putting the orthonormalization= 'ortho' and puting the dt=2, as
> suggested by Prof. Paolo. But facing to run USPP type pseudopotntial in
> cp.x and gives the above mentioned error: ' ortho went bananas'.
>
>
>> Besides Paolo's suggestions:
>>
>> 1.I would specifically add that atomic positions are in crystal
>> coordinates by {crystal}
>> 2.Update to the latest version of the code,
>
> I am using espresso-5.0.1 with 32 machine in serial mode (single machine ).
>
>> or even SVN version,
>> since certain type of ultrasoft pseudopotentials were not treated
>> correctly in cp until not that long ago.
>>
> Then how i can check which USPP type should we use in cp.x run because
> i face the problem to run the USPP based cp.x run.
>
>> 3.Perform the same calculation with norm conserving pseudopotenials
>> and let us know if anything changes.
>>
> I am able to run cp.x for the norm conserving pseudopotenials.
>
>>
>> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
[Pw_forum] EELNE Spectra
Dear PWSCF users I am interested to calculated the Electron Energy Loss Near-Edge Fine spectra. I would like to know weather PWSCF can calculate? suggest. Best Regards Sanjeev -- Dept. of Physics Michigan Technological University 1400 Townsend Drive Houghton MI 49931, USA -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121212/5836d390/attachment.html
[Pw_forum] contradictory results of electron-phonon interaction for different k-grids
On 12 December 2012 05:42, ?? wrote: > (3) For the second group, after applid asr, there are lots of imaginary > frequencies, with the > > maximum about -167 cm^-1 at q=(0.186667 0.323316 0.199453). The result > contradict that of > the third group. But the first group k-grid show similar behavior with the > third group, > why does the second group k-grid show different results? > > Dear Miao Gao, the equilibrium lattice parameter and atomic positions depend on the choice of functional: you should perform an independent accurate variable-cell relax for each set of pseudopotentials. By accurate I mean something like forc_conv_thr=1.d-5 etot_conv_thr=1.d-6 which in turn will require conv_thr of order 1.d-12 or tighter. High-symmetry materials (i.e. when the atomic sites are Wyckoff positions with no free parameter) tend to always give "good" phonon dispersions, even if they are not properly relaxed; when the symmetry is lower even a small displacement from the equilibrium will give some negative frequency. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121212/87c277df/attachment.html
