Re: [Pw_forum] Plot the dielectric function and polarization charge under solvent model
Dear Xu Huang, The images were not obtained by pp.x, I am afraid this is one of the codes of QE which has not yet been coupled with Environ. You can generate .cube files of the relevant physical quantities of the simulation by playing with the "verbose" keyword in the environ.in input file. The default value of 0 means that very little extra information is printed in the standard output, a value of 1 means that an extra output file named environ.debug is produced during the simulation, while a value of 2 or higher means that additional .cube files are produces for the relevant quantities of the simulation. The higher the value of verbose the more quantities are printed, but keep in mind that each of these files can be quite large and that most of these files are printed at every SCF step, so they can slow down the simulation quite considerably. I would suggest to first run a simulation with verbose set to a low value, and then restart the simulation (and set environ_restart = .true. in the environ.in input file.) with verbose set to 2. With this verbosity you should get a file eps.cube with the dielectric function in the cell, and a file rhopol.cube, with the polarisation density in the cell, plus a bunch of other files (including the additional contributions to the Kohn-Sham potentials). You can visualise and render cube files with most molecular visualisation tools, I personally like VMD a lot (http://www.ks.uiuc.edu/Research/vmd/). Please let me know if you have any doubt or any other question concerning Environ and its features. Best, Oliviero Andreussi -- Senior Postdoctoral Researcher École Polytechnique Fédérale de Lausanne (EPFL) and Università della Svizzera Italiana (USI) of Lugano USI Campus, Via G. Buffi 17, 6904 Lugano, Switzerland Emails: oliviero.andreussi @ epfl.ch<http://epfl.ch/> -or- usi.ch<http://usi.ch/> Tel: +41-(0)58-666-4810<tel:+41%2058%20666%2048%2010> / Skype: olivieroandreussi Web: https://sites.google.com/site/olivieroandreussi From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of Huang, Xu <xu-hu...@uiowa.edu> Sent: Sunday, April 16, 2017 3:03:03 AM To: pw_forum@pwscf.org Subject: [Pw_forum] Plot the dielectric function and polarization charge under solvent model Hi all, I've installed the continuum solvent (SCCS) package for QE-6.1. I'm wondering how to plot the 2D/3D dielectric function and polarization charge in a similar way shown in the Figure 2 and Figure 4 in the reference: O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102 (2012). Were they obtained by qe/pp.x? If so, what's the "plot_num" used in the input file? If not, is there any additional function I need to download to plot and analyze those important properties under QE-SCCS model? Thank you, Xu Huang ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Plot the dielectric function and polarization charge under solvent model
Hi all, I've installed the continuum solvent (SCCS) package for QE-6.1. I'm wondering how to plot the 2D/3D dielectric function and polarization charge in a similar way shown in the Figure 2 and Figure 4 in the reference: O. Andreussi, I. Dabo and N. Marzari, J. Chem. Phys. 136, 064102 (2012). Were they obtained by qe/pp.x? If so, what's the "plot_num" used in the input file? If not, is there any additional function I need to download to plot and analyze those important properties under QE-SCCS model? Thank you, Xu Huang ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] plot charge density individually
Hello friends, I have a doubts in QE that how to plot charge density individually only for the bands which are crossing the Fermi level like Fermi surfaces.. -- With Regards, *Mr. Vipin Kumar* Ph*.*D*.* Research Scholar of Applied Physics *&* Ph.D. Councillor of Science Dept.*,* *E-mail: *vipinkumar0...@gmail.com*;* d14ph...@ashd.svnit.ac.in *Contact: +91-9099737258 (M)* *National Institute of Technology, Surat* Ichchhanath, Dumas Road, State - Gujarat (INDIA) - 395007 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Plot
Dear all, I am trying to plot the figure 3 in the manuscript PRL 112, 157601 (2014) It involves the coefficients outlined in equation 1. How are the coefficients calculated using QE? Looking forward to a reply. Thanks and Regards Anuja Chanana ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Plot Wannier density with cp.x
Dear All, I am trying to compute Wannier functions. Unfortunately I didn’t managed to make wannier90 work (the code does not converges after 1000 iterations), therefore I switched to cp.x. I performed a SCF calculation at first (to obtain a converged KS ground state), then a CP-WF calculation with the option CALWF=4 (in order to obtain the converged Wannier ground state). I managed to obtain Wannier centers (in the .wfc file) and they are as expected. Wannier spreads are in fort.24 and look quite good too. Now I would like to plot the density for some selected Wannier function. I tried to use CALWF=1 with NWF=4 (and with the default vale WFFORT=40) but no density seems to be printed (it should be in unit 40). I tried a restart from the SCF as well as a new calculation with CPWF without success. I included my input file below. What am I doing wrong? How can I obtain the density of selected Wannier functions obtained with cp.x (possibly in a format that VMD or XCrysDen understand, preferably a Cube file)? I am using QE version 5.0.2 but I can easily access other versions too. My input for the first CP-WF calculation is the following: calculation='cp-wf', restart_mode='restart', title='0_q1_cpwf', prefix='0_q1', wf_collect=.TRUE., outdir='tmp', tstress=.false., tprnfor=.true., saverho=.true., pseudo_dir='/home/meli/pseudo', ndr=50, ndw=51, nstep=1000, iprint=1, dt = 1.0d0, ekin_conv_thr = 1.0d-8, etot_conv_thr = 1.0d-6, forc_conv_thr = 1.0d-2, / ibrav=8, celldm(1)=20.463430107, celldm(2)=0.8660254037844387, celldm(3)=0.9249151312417805, nat=96, ntyp=4, ecutwfc=70, tot_charge=1 / emass=400.D0, emass_cutoff=3.D0, orthogonalization='Gram-Schmidt', tcg=.true., passop=0.3, maxiter=250, conv_thr=1.d-8, / ion_dynamics = "none", / wfsd = 3 calwf = 4 nit = 100 nsd = 100 nsteps = 200 tolw = 1.0D-14 / ATOMIC_SPECIES Al 26.9815 Al.cpi.UPF N 14.007 N.pbe-mt_fhi.UPF O 15.999 O_felix_ABINIT.pp In 114.818 In_nonlcc.cpi.UPF ATOMIC_POSITIONS (alat) Al 0.833367149 -0.577350409 -0.926582146 Al 0.64210 -0.577350502 -0.926581467 Al 0.583366741 -0.433013000 -0.926581747 Al 0.833367149 -0.288674591 -0.926582146 Al 0.083365312 -0.433013000 -0.926581934 Al 0.64210 -0.288674498 -0.926581467 Al 0.583366510 -0.144337444 -0.926581888 Al 0.833366806 -0.866025000 -0.926582159 Al 0.083365025 -0.144337605 -0.926582015 Al 0.64124 -0.866025000 -0.926581404 Al 0.583366510 -0.721688556 -0.926581888 Al 0.083365025 -0.721688395 -0.926582015 Al 0.833366364 -0.577350254 -0.464125299 In 0.65119 -0.577350322 -0.464125789 In 0.583365982 -0.433013000 -0.464125973 Al 0.833366364 -0.288674746 -0.464125299 Al 0.083365679 -0.433013000 -0.464125270 In 0.65119 -0.288674678 -0.464125789 Al 0.583365864 -0.144337642 -0.464125646 Al 0.833366118 -0.866025000 -0.464125069 Al 0.083365630 -0.144337679 -0.464125137 Al 0.65184 -0.866025000 -0.464125516 Al 0.583365864 -0.721688358 -0.464125646 Al 0.083365630 -0.721688321 -0.464125137 Al 0.666546702 -0.577350328 -0.695353067 Al 0.166545322 -0.577350192 -0.695353291 In 0.416545452 -0.433013000 -0.695353391 Al 0.666546702 -0.288674672 -0.695353067 Al 0.916546325 -0.433013000 -0.695353300 Al 0.166545322 -0.288674808 -0.695353291 Al 0.416545614 -0.144337684 -0.695353219 Al 0.666546786 -0.866025000 -0.695353008 Al 0.916546407 -0.144337690 -0.695353185 Al 0.166545399 -0.866025000 -0.695353166 Al 0.416545614 -0.721688316 -0.695353219 Al 0.916546407 -0.721688310 -0.695353185 Al 0.666546992 -0.577350445 -0.232896826 Al 0.166544901 -0.577350296 -0.232896548 Al 0.416545373 -0.433013000 -0.232897391 Al 0.666546992 -0.288674555 -0.232896826 Al 0.916546260 -0.433013000 -0.232896408 Al 0.166544901 -0.288674704 -0.232896548 Al 0.416545560 -0.144337509 -0.232897164 Al 0.666547035 -0.866025000 -0.232896541 Al 0.916546260 -0.144337563 -0.232896247 Al 0.166545143 -0.866025000 -0.232896498 Al 0.416545560 -0.721688491 -0.232897164 Al 0.916546260 -0.721688437 -0.232896247 N0.833487081 -0.577350219 -0.287369821 N0.333484396 -0.577350420 -0.287370796 N0.583487176 -0.433013000 -0.287370611 N0.833487081 -0.288674781 -0.287369821 N0.083485316 -0.433013000 -0.287369844 N0.333484396 -0.288674580 -0.287370796 N0.583486959 -0.144337508 -0.287370261 N0.833486701 -0.866025000 -0.287369576 N0.083485178 -0.144337794 -0.287369852 N0.333484695 -0.866025000 -0.287370426 N0.583486959 -0.721688492 -0.287370261 N0.083485178 -0.721688206 -0.287369852 N0.833486732 -0.577350177 -0.749825024 N0.333485057
[Pw_forum] Plot fermi surface
Dear all
During the fermi surface plot of the PP/example02, in the last step of
bands_FS.x , I found a
problem as follows, could you give some hints ?
There are no errors in the previous three steps.
First, I do a scf calculation using the pw.x
ni.scf_SP.out, the input file ni.scf_SP.in is as follows:
calculation='scf'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '/data2/ouyang/software/espresso-5.1/espresso-5.1/pseudo/'
outdir= './tempdir/'
/
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02
nspin=2,
starting_magnetization(1)=0.8
/
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS {automatic}
8 8 8 0 0 0
The second step is generate the kpoints using the shell：
#
Sysname='ni'
nabc=' 16 16 16 '
n_start=3
n_last=6
#
E_Fermi=`grep Fermi ni.scf_SP.out | cut -c 26-36`
a1=`grep 'b(1)' ni.scf_SP.out | cut -c 24-54`
a2=`grep 'b(2)' ni.scf_SP.out | cut -c 24-54`
a3=`grep 'b(3)' ni.scf_SP.out | cut -c 24-54`
cat > kvecs_FS.in < kvecs_FS.out
The third step is do a nscf calculation using this command pw.x
ni.fs_SP.out
the input file ni.fs_SP.in is following:
calculation='bands'
prefix='ni',
pseudo_dir = '/data2/ouyang/software/espresso-5.1/espresso-5.1/pseudo/'
outdir= './tempdir/'
verbosity='high'
/
ibrav=2,
celldm(1) =6.48,
nat=1,
ntyp=1,
ecutwfc = 24.0,
ecutrho = 288.0,
nbnd=8
nspin=2,
starting_magnetization(1)=0.8
/
diagonalization='cg'
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS
4913
0.000.000.00 1.00
-0.0625000.062500 -0.062500 1.00
-0.1250000.125000 -0.125000 1.00
-0.1875000.187500 -0.187500 1.00
-0.250.25 -0.25 1.00
here i omit other kpoints
Then mv ni.fs_SP.out Bands_SP.out and prepare the input_FS file as follows:
3 6
15.2788
ni
16 16 16
-1.00 -1.00 1.00
1.00 1.00 1.00
-1.00 1.00 -1.00
the last step is using the bands_FS.x bands_fs.out to obtain the
result ,but it always have this error:
Image PCRoutineLineSource
bands_FS.x 00491D2D Unknown Unknown Unknown
bands_FS.x 00490835 Unknown Unknown Unknown
bands_FS.x 0044B819 Unknown Unknown Unknown
bands_FS.x 0041227A Unknown Unknown Unknown
bands_FS.x 00411A70 Unknown Unknown Unknown
bands_FS.x 0040D5F2 Unknown Unknown Unknown
bands_FS.x 00408261 MAIN__ 97 bands_FS.f90
bands_FS.x 00407B4C Unknown Unknown Unknown
libc.so.6 003209A1D974 Unknown Unknown Unknown
bands_FS.x 00407A59 Unknown Unknown Unknown
what's wrong ??? I did it following the example02 step by step.
I am looking forward to your kindly suggestions, thanks.
ouyang
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[Pw_forum] plot fermi surface
Dear all
During the fermi surface plot of the PP/example02, in the last step of
bands_FS.x , I found a problem as follows, could you give some hints ?
There are no errors in the previous three steps.
First, I do a scf calculation using the pw.x
ni.scf_SP.out, the input file ni.scf_SP.in is as follows:
calculation='scf'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '/data2/ouyang/software/espresso-5.1/espresso-5.1/pseudo/'
outdir= './tempdir/'
/
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02
nspin=2,
starting_magnetization(1)=0.8
/
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS {automatic}
8 8 8 0 0 0
The second step is generate the kpoints using the shell：
#
Sysname='ni'
nabc=' 16 16 16 '
n_start=3
n_last=6
#
E_Fermi=`grep Fermi ni.scf_SP.out | cut -c 26-36`
a1=`grep 'b(1)' ni.scf_SP.out | cut -c 24-54`
a2=`grep 'b(2)' ni.scf_SP.out | cut -c 24-54`
a3=`grep 'b(3)' ni.scf_SP.out | cut -c 24-54`
cat > kvecs_FS.in < kvecs_FS.out
The third step is do a nscf calculation using this command pw.x
ni.fs_SP.out
the input file ni.fs_SP.in is following:
calculation='bands'
prefix='ni',
pseudo_dir = '/data2/ouyang/software/espresso-5.1/espresso-5.1/pseudo/'
outdir= './tempdir/'
verbosity='high'
/
ibrav=2,
celldm(1) =6.48,
nat=1,
ntyp=1,
ecutwfc = 24.0,
ecutrho = 288.0,
nbnd=8
nspin=2,
starting_magnetization(1)=0.8
/
diagonalization='cg'
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS
4913
0.000.000.00 1.00
-0.0625000.062500 -0.062500 1.00
-0.1250000.125000 -0.125000 1.00
-0.1875000.187500 -0.187500 1.00
-0.250.25 -0.25 1.00
here i omit other kpoints
Then mv ni.fs_SP.out Bands_SP.out and prepare the input_FS file as follows:
3 6
15.2788
ni
16 16 16
-1.00 -1.00 1.00
1.00 1.00 1.00
-1.00 1.00 -1.00
the last step is using the bands_FS.x bands_fs.out to obtain the
result ,but it always have this error:
Image PCRoutineLineSource
bands_FS.x 00491D2D Unknown Unknown Unknown
bands_FS.x 00490835 Unknown Unknown Unknown
bands_FS.x 0044B819 Unknown Unknown Unknown
bands_FS.x 0041227A Unknown Unknown Unknown
bands_FS.x 00411A70 Unknown Unknown Unknown
bands_FS.x 0040D5F2 Unknown Unknown Unknown
bands_FS.x 00408261 MAIN__ 97 bands_FS.f90
bands_FS.x 00407B4C Unknown Unknown Unknown
libc.so.6 003209A1D974 Unknown Unknown Unknown
bands_FS.x 00407A59 Unknown Unknown Unknown
what's wrong ??? I did it following the example02 step by step.
I am looking forward to your kindly suggestions, thanks.
ouyang
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[Pw_forum] Plot wannier function with cp.x
Dear pw_forum users,I am trying to plot the density of wannier functions with cp.x. I couldn't find any example, can someone provide me a sample input file? Mine that is edited according to the input parameters description seem not correct. Thank you very much. Best regard, Jinfan --- calculation = "cp-wf", restart_mode = "restart", nstep = 100,iprint= 100,isave = 100,dt = 4.D0,ndw = 53,etot_conv_thr = 1.D-16, ekin_conv_thr = 1.D-16,prefix= "h2o_mol",pseudo_dir= "/home/jinfchen/espresso502/pseudo",outdir= "./", / ibrav = 1,celldm(1) = 20.0,nat = 3,ntyp = 2, ecutwfc = 25.D0,nr1b = 10, nr2b = 10, nr3b = 10,/ emass = 350.D0,emass_cutoff = 3.D0,ortho_eps = 5.D-8, ortho_max = 250,electron_dynamics = "damp",electron_damping = 0.15, /ion_dynamics = "none", / calwf=1nwf=4 adapt = .true.,nsteps = 10, / PLOT_WANNIER 1 2 3 4 ATOMIC_SPECIES O 16.D0 O_US.van H 2.D0 H_US.van ATOMIC_POSITIONS (bohr) O 10.10.10.000 H 11.7325 9.675710.000 H 9.675711.732510.000 CHEN JinfanSchool of Energy and EnvironmentCity University of Hong KongKowloon, Hong Kong SAR ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Plot of charge density for specific band and kpoint
Dear PWSCF forum,
I want to calculate the average value of the position operator in the
gamma->X direction for several k-points in an orthorhombic supercell.
Directly using wavefunctions has given me a huge amount of trouble so now I
wish to try doing so using thecharge density n_{j,k}(x). The system is not
spin polarized. Perhaps this is me being dumb, but the documentation leaves
me unclear as to how to do this.
Does one use pp.x or plotrho.x to accomplish this?
If one must use plotrho.x is there an input file description online
anywhere? I looked and didn't find one
If one uses pp.x what is the correct combination of options? I have tried
plot num = 0 which did not allow me to specify the band number or kpoint.
I also tried plotnum = 7. It was unclear to me what data I was actually
generating. When one specifies the kpoint as an integer how does one
correlate which kpoint they are plotting for with the integer they enter? Is
the gamma point represented as 0 or as 1? Since I want the charge density
along the x direction do I set the spin_component = 1 despite the fact that
I have set this as a an unpolarized case?
What are the units in the output and what does each column represent? There
seems to be no listing in the documentation, or is it included in the output
when I was using a gnuplot 1D output.
Sorry for the long winded question, but I am really a bit lost on this at
the moment.
Robert Hembree
QTP
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[Pw_forum] Plot the density and the wave function of wannier function in cp.x
On Mon, 2012-11-12 at 15:53 +, Yi Yao wrote: > from printout_base_init : error #43 > error in opening unit, check outdir > Does anyone know what this problem is? I don't, but I would locate where this error is issued and would print what "outdir" looks like P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] plot of band structure
Dear User, your (unsigned) post is not informative enough. Please take a few minutes to read here: http://www.quantum-espresso.org/?page_id=26#1.0 and then provide some useful information, such as, for instance, code that you are using (input of what? pw.x? bands.x? other?), relevant parts of the input/output files (how did you specify k-points? how many k-points were actually computed?), and so on... Regards, GS Il giorno 13/ott/2012, alle ore 12.38, somayeh fotohi ha scritto: > dear all > i want to run input of band for plot of band structure and consider 300 > kpoint in input file.(kind of crystal). > but why see 100 kpoint in output file of band just?? > > Best Regards. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121015/3b774223/attachment.html
[Pw_forum] plot of band structure
dear all i want to run input of band for plot of band structure ?and consider 300 kpoint in input file.(kind of crystal). but why see 100 kpoint in output file of band just?? ? Best Regards. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121013/57118c1d/attachment.html
[Pw_forum] plot the wave function for different spin
Thank you very much Carmine
[Pw_forum] plot the wave function for different spin
On Mon, 2011-04-11 at 13:53 +0200, Carmine Autieri wrote: > LSDA: k-point and spin polarization to be plotted > (spin-up and spin-down correspond to different k-points!) > > but which are these different k-points? the first half are spin up, the second half spin down. e.g. for Gamma: kpoint=1 => spin up, kpoint=2 => spin down P. -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] plot the wave function for different spin
Dear all, I am a phd student an I am new on this forum. I want to know how can I plot the wavefunction in the real space in LSDA. I found in the forum that I can use plot_num = 7 kpoint = 1 (Gamma point if I understood well) lsign = .true. kband = band near fermi level but how can I distingue between up and down spin in LSDA calculation?? On the web site I found Options for |psi|^2 (plot_num=7): LSDA: k-point and spin polarization to be plotted (spin-up and spin-down correspond to different k-points!) but wich are these different k-points? Thanks Carmine
[Pw_forum] Plot given atomic orbital
Thank you very much for the answer Prof. Giannozzi, Julen Iba?ez University of the Basque Country -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101118/cd2b907f/attachment.htm
[Pw_forum] Plot given atomic orbital
Julen Ibanez Azpiroz wrote: > I was wondering if there is an option in quantum-espresso to plot > the contribution of these atomic orbitals in 3D (at certain k point > and certain band value) in the way that pp.x plots the entire eigenstate not that I know P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] Plot given atomic orbital
Hello I wanted to plot the 3D shape of an eigenstate at certain k point and certain band value. I used pp.x with 'plot_num=7' which plots the square of the eigenstate and the result was very nice (I used XCRYSDEN), but it is difficult for me to distinguish between the contribution of different atomic orbitals (s, p, d). I see that the executable projwfc.x does project the eigenstates onto localized atomic orbitals and calculate quantities such as Lowding charges, spilling parameter or projected DOS. I was wondering if there is an option in quantum-espresso to plot the contribution of these atomic orbitals in 3D (at certain k point and certain band value) in the way that pp.x plots the entire eigenstate. I couldnt find the answer neither in the forum nor in the Documentation of the package, so I would really appreciate if anyone knows if it is or not possible, thank you in advance, Julen Iba?ez University of the Basque Country -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101117/780f4ef8/attachment.htm
[Pw_forum] plot the wave functions
Dear developers and users: How can I get the wave functions of top valence band and bottom conduction band? I want to plot the functions at some special points like gamma. Thanks! S.D.Wang -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101008/15af4a5b/attachment.htm
[Pw_forum] plot the wave functions
use the post processing program pp.x. for the input you can use something like this: prefix='Ge64-k8', outdir='/home/jfbinder/Ge/xps/cube8/temp/' filplot = 'wave.dat', plot_num = 7, kpoint = 1, kband=294, lsign=.true. / nfile = 1, fileout = 'wave.cube', iflag = 3, output_format = 6, / shudong wang wrote: > Dear developers and users: > How can I get the wave functions of top valence band and bottom > conduction band? I want to plot the functions at some special points > like gamma. > > Thanks! > > S.D.Wang > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] PLOT for Electron Localization Function
Dear PWSCF users. I want to plot ELF (electron localization function) in 2D figure. I found some points of values of ELF are negative. I think it should be 0 < ELF(x) < 1.0. I used USPP pseudo potential. Can't we use USPP pseudo potential for ELF calculation ? Sincerely. Yukihiro Okuno.
[Pw_forum] PLOT for Electron Localization Function
On Apr 2, 2009, at 14:45 , yukihiro_okuno at fujifilm.co.jp wrote: > Can't we use USPP pseudo potential for ELF calculation ? didn't you notice a message warning: elf + US not fully implemented in the output file? See also: http://www.democritos.it/pipermail/pw_forum/2008-July/009537.html Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] plot with gnuplot
Dear Mansoureh, A better way to put the graphs into WORD is to first convert the eps file into png (or other format like jpg. Personally I prefer png for its small file size and lossless compression). To do this, if you are Windows user, Photoshop will work fine. If you use Linux, GIMP can also perform this conversion easily. If you would like to use commands, you may install Imagemagick. Then type, for example, convert -density 300 input.eps output.png 300 is the width resolution in dpi. If you omit this, you turn out to have a low resolution png like what you saw before. On Wed, 2008-08-13 at 07:50 +0330, Mansoureh Pashangpour wrote: > Dear all > I am using gnuplot to plot DOS plots,but when I make its output as a > postscript file and then use it to make its pdf and send it to > word.doc ,its resolution decreases.Does anyone a good sugesstion to > solve this problem? > good luck > Mansoureh > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- S.H. Lee M.Phil Physics Division The CUHK Graduate School ___ ?x?? - Yahoo! Messenger ???]?W?o???W?r???f http://messenger.yahoo.com.hk
[Pw_forum] plot with gnuplot
Dear all I am using gnuplot to plot DOS plots,but when I make its output as a postscript file and then use it to make its pdf and send it to word.doc ,its resolution decreases.Does anyone a good sugesstion to solve this problem? good luck Mansoureh -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080813/bcb6fb60/attachment.htm
[Pw_forum] Plot phonon dispersion
Hi, what do you usually do to convert the *.freq file, that comes from matdyn.x ? I found an old post from Eyvaz Isaev from (Feb 4 2007), but couldn't fetch the attachments from the archive. Cheers Marcel Marcel Mohr Institut f?r Festk?rperphysik, TU Berlin marcel(at)physik.tu-berlin.de Sekr. EW 5-4 TEL: +49-30-314 24442 Hardenbergstr. 36 FAX: +49-30-314 27705 10623 Berlin
[Pw_forum] Plot phonon dispersion
Dear Marcel, I will send you all files and script asap. Bests, Eyvaz --- Marcel Mohr wrote: > Hi, > > what do you usually do to convert the *.freq file, > that comes from > matdyn.x ? > > I found an old post from Eyvaz Isaev from (Feb 4 > 2007), but > couldn't fetch the attachments from the archive. > > Cheers > Marcel > > > > Marcel Mohr Institut f?r Festk?rperphysik, TU > Berlin > marcel(at)physik.tu-berlin.de Sekr. EW 5-4 > TEL: +49-30-314 24442 Hardenbergstr. 36 > FAX: +49-30-314 27705 10623 Berlin > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > --- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, and Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, eyvaz_isaev at yahoo.com Never miss a thing. Make Yahoo your home page. http://www.yahoo.com/r/hs
[Pw_forum] Plot phonon dispersion
One more comment: the script is for the FCC based crystals, but the program has to work irrespective of a lattice type if you generate a *.freq file using QE v. >3.0. Bests, Eyvaz. - Original Message From: Eyvaz Isaev <eyvaz_is...@yahoo.com> To: pw_forum at pwscf.org Sent: Sunday, February 4, 2007 2:12:45 PM Subject: Re: [Pw_forum] Plot phonon dispersion Hi Igor, Attached are a small program and a gnuplot script to visualize the phonon spectrum. If you still use a version <3.0 please let me know. As concerns conditions I would be happy if you somehow mention the author. We all are crazy of citation index, that is our life. You can download gnuplot 4.1.rc4 (see www.gnuplot.info) , and compile it (it is easy). It has some nice new features compare to 4.0. Bests, Eyvaz. - Original Message From: Igor R. Shein <sh...@ihim.uran.ru> To: pw_forum at pwscf.org Sent: Wednesday, January 31, 2007 12:00:02 PM Subject: Re: [Pw_forum] Plot phonon dispersion Hi, Eyvas, And as and on conditions it is possible to receive these programs? Igor Eyvaz Isaev ?: > Hi, > > How it is possible (for example - plotband) from .freq to > construct the postscript plot file for a phonon dispersion ? > > It is possible, as example, using my little program and script. > > Bests, > Eyvaz. > > > Igor Shein > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > Never Miss an Email > Stay connected with Yahoo! Mail on your mobile. Get started! > http://mobile.yahoo.com/services?promote=mail > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- PhD Igor R. Shein Leading researcher Insitute of the Solid State Chemistry Ural Branch Of the Russial Academy of Sciences Pervomaiskaya st. 91, 620041 Yekaterinburg, Russia Tel: +7 343 362 3387 Fax: +7 343 374 4495 ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum Need Mail bonding? Go to the Yahoo! Mail Q for great tips from Yahoo! Answers users. http://answers.yahoo.com/dir/?link=list=396546091 Now that's room service! Choose from over 150,000 hotels in 45,000 destinations on Yahoo! Travel to find your fit. http://farechase.yahoo.com/promo-generic-14795097
[Pw_forum] Plot phonon dispersion
I have mistaken with gnuplot version: it is 4.2.rc4 Bests, Eyvaz - Original Message From: Eyvaz Isaev <eyvaz_is...@yahoo.com> To: pw_forum at pwscf.org Sent: Sunday, February 4, 2007 2:12:45 PM Subject: Re: [Pw_forum] Plot phonon dispersion Hi Igor, Attached are a small program and a gnuplot script to visualize the phonon spectrum. If you still use a version <3.0 please let me know. As concerns conditions I would be happy if you somehow mention the author. We all are crazy of citation index, that is our life. You can download gnuplot 4.1.rc4 (see www.gnuplot.info) , and compile it (it is easy). It has some nice new features compare to 4.0. Bests, Eyvaz. - Original Message From: Igor R. Shein <sh...@ihim.uran.ru> To: pw_forum at pwscf.org Sent: Wednesday, January 31, 2007 12:00:02 PM Subject: Re: [Pw_forum] Plot phonon dispersion Hi, Eyvas, And as and on conditions it is possible to receive these programs? Igor Eyvaz Isaev ?: > Hi, > > How it is possible (for example - plotband) from .freq to > construct the postscript plot file for a phonon dispersion ? > > It is possible, as example, using my little program and script. > > Bests, > Eyvaz. > > > Igor Shein > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > Never Miss an Email > Stay connected with Yahoo! Mail on your mobile. Get started! > http://mobile.yahoo.com/services?promote=mail > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- PhD Igor R. Shein Leading researcher Insitute of the Solid State Chemistry Ural Branch Of the Russial Academy of Sciences Pervomaiskaya st. 91, 620041 Yekaterinburg, Russia Tel: +7 343 362 3387 Fax: +7 343 374 4495 ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum Need Mail bonding? Go to the Yahoo! Mail Q for great tips from Yahoo! Answers users. http://answers.yahoo.com/dir/?link=list=396546091 Don't pick lemons. See all the new 2007 cars at Yahoo! Autos. http://autos.yahoo.com/new_cars.html
[Pw_forum] Plot phonon dispersion
Hi Igor, Attached are a small program and a gnuplot script to visualize the phonon spectrum. If you still use a version <3.0 please let me know. As concerns conditions I would be happy if you somehow mention the author. We all are crazy of citation index, that is our life. You can download gnuplot 4.1.rc4 (see www.gnuplot.info) , and compile it (it is easy). It has some nice new features compare to 4.0. Bests, Eyvaz. - Original Message From: Igor R. Shein <sh...@ihim.uran.ru> To: pw_forum at pwscf.org Sent: Wednesday, January 31, 2007 12:00:02 PM Subject: Re: [Pw_forum] Plot phonon dispersion Hi, Eyvas, And as and on conditions it is possible to receive these programs? Igor Eyvaz Isaev ?: > Hi, > > How it is possible (for example - plotband) from .freq to > construct the postscript plot file for a phonon dispersion ? > > It is possible, as example, using my little program and script. > > Bests, > Eyvaz. > > > Igor Shein > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > Never Miss an Email > Stay connected with Yahoo! Mail on your mobile. Get started! > http://mobile.yahoo.com/services?promote=mail > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- PhD Igor R. Shein Leading researcher Insitute of the Solid State Chemistry Ural Branch Of the Russial Academy of Sciences Pervomaiskaya st. 91, 620041 Yekaterinburg, Russia Tel: +7 343 362 3387 Fax: +7 343 374 4495 ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum Need Mail bonding? Go to the Yahoo! Mail Q for great tips from Yahoo! Answers users. http://answers.yahoo.com/dir/?link=list=396546091 -- next part -- A non-text attachment was scrubbed... Name: bands_3.f Type: application/octet-stream Size: 733 bytes Desc: not available Url : /pipermail/attachments/20070204/891b369a/attachment.obj -- next part -- A non-text attachment was scrubbed... Name: Freq.GNU Type: application/octet-stream Size: 937 bytes Desc: not available Url : /pipermail/attachments/20070204/891b369a/attachment-0001.obj
[Pw_forum] Plot phonon dispersion
Hi, Eyvas, And as and on conditions it is possible to receive these programs? Igor Eyvaz Isaev ?: > Hi, > > How it is possible (for example - plotband) from .freq to > construct the postscript plot file for a phonon dispersion ? > > It is possible, as example, using my little program and script. > > Bests, > Eyvaz. > > > Igor Shein > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > > > Never Miss an Email > Stay connected with Yahoo! Mail on your mobile. Get started! > http://mobile.yahoo.com/services?promote=mail > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- PhD Igor R. Shein Leading researcher Insitute of the Solid State Chemistry Ural Branch Of the Russial Academy of Sciences Pervomaiskaya st. 91, 620041 Yekaterinburg, Russia Tel: +7 343 362 3387 Fax: +7 343 374 4495
[Pw_forum] Plot phonon dispersion
Hi, How it is possible (for example - plotband) from .freq to construct the postscript plot file for a phonon dispersion ? It is possible, as example, using my little program and script. Bests, Eyvaz. Igor Shein ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum Never Miss an Email Stay connected with Yahoo! Mail on your mobile. Get started! http://mobile.yahoo.com/services?promote=mail
[Pw_forum] Plot |psi|^2 for an arbitary k point
On Wed, 2006-07-12 at 12:49 -0700, Tianshu Li wrote: > Dear PWSCF users and developers: > > In running post-processing pp.x, I got an error message "from > local_dos : error # 1 > k must be zero" when calculating |psi|^2 for a non-zero K point. > I've searched the code "local_dos.F90" and find that the non-zero K > point does not seem to be allowed. Since there is a "kpoint" keyword in > the input list, I just wonder if the non-zero K point wavefunction > visualization has not been implemented yet. Thanks > You are using lsign=.true.. This option is implemented only at the gamma point. Andrea > Tianshu Li > > ___ > 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 Beirut 2/4 Fax. 0039-040-3787528 34014 Trieste (Italy) e-mail: dalcorso at sissa.it
[Pw_forum] Plot |psi|^2 for an arbitary k point
Dear PWSCF users and developers: In running post-processing pp.x, I got an error message "from local_dos : error # 1 k must be zero" when calculating |psi|^2 for a non-zero K point. I've searched the code "local_dos.F90" and find that the non-zero K point does not seem to be allowed. Since there is a "kpoint" keyword in the input list, I just wonder if the non-zero K point wavefunction visualization has not been implemented yet. Thanks Tianshu Li
[Pw_forum] plot bands
Hi > Well, I have not used the bands.x program, but you can obtain a "clean" > bands file, i.e., one containing only the k-points coordinates and the > ordered eigenvalues -along with an estimate crossing- using pp.x > > > tmp_dir='your_tmp_dir' > prefix='your_prefix' > filband='your_desired_bands_file' > / now I remember...the bands.x code was meant to do exactly the same thing. Since the postprocessing code pp.x is doing too many different things, it was planned to split it into several smaller pieces. The process was started but not completed, so that energy bands are still calculated by pp.x (and bands.x does not work). > By the way: I guess the combination of pp.x / band_plot.x program is > broken because of the use of different formats in the write statement at > punch_bands.f90 (line 135) and in the read statement of band_plot.f90 > (lines 34 and 36)... thank you for bringing this to our attention: it will be fixed Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale SuperiorePhone: +39/050509412 Piazza dei Cavalieri 7 Fax: +39/050509417, 050563513 I-56126 Pisa, Italy Office: Lab. NEST, Via della Faggiola 19
[Pw_forum] plot bands
Dear Zyli, Well, I have not used the bands.x program, but you can obtain a "clean" bands file, i.e., one containing only the k-points coordinates and the ordered eigenvalues -along with an estimate crossing- using pp.x tmp_dir='your_tmp_dir' prefix='your_prefix' filband='your_desired_bands_file' / Then you can use the program band_plot.x to get a file ready to use with gnuplot (you should feed the program with the number of calculated bands, the number of bands you want to plot, the fermi energy -do not worry if you have not calculated it, you can just put it to zero-, the name of the file produced by pp.x and the output file, and that's it. If you want to know exactly what band_plot.x does, take a look at the $PW/pwtools/band_plot.f90 file. By the way: I guess the combination of pp.x / band_plot.x program is broken because of the use of different formats in the write statement at punch_bands.f90 (line 135) and in the read statement of band_plot.f90 (lines 34 and 36)... If you change line 36 of band_plot.f90 in order to agree with format in line 135 of punch_band.f90 -i.e.: format(10f8.3) everything should work fine. Best regards, Felipe > Dear PWscf users: > > When i finished a nscf calculation for bands, how > can I use bin/bands.x and bin/band_plot.x to plot it? > > Thanks! > > ZYLI > > === > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
[Pw_forum] plot bands
Dear PWscf users: When i finished a nscf calculation for bands, how can I use bin/bands.x and bin/band_plot.x to plot it? Thanks! ZYLI ===
