[Pw_forum] Reg: Meas square displacement
Dear PW-scf members, I would like to know how to calculate the mean square displacement of the total system. I ran the QHA, for the given example of AlAs. It is showing only one atom (individual Al and As displacements) mean square displacement (same is mentioned in the document). Is there any possibility to get the complete mean square displacement of the whole system example AlAs. Thanks in advance. -- -- *Best* *Regards* V. K. GUDELLI vkgudelli at gmail.com IIT HYDERABAD -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140730/f4032089/attachment.html
[Pw_forum] Regarding LA_TA modes
Respected Dr. Lorenzo Paulatto, Thank you for Quick reply..May be it is basic and crude to ask like this.can you please explain me the *"**displacement pattern of the atoms"* in pwscf output.. I am not clear..Otherwise please give me some path for understand the output.. Thanks in advance with regards S. Appalakondaiah PhD Student University of Hyderabad -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140730/3521590d/attachment.html
[Pw_forum] Regarding LA_TA modes
Dear all, I'm wondering if anybody knows how to identified LA-TA modes along high symmetry directions. I have 8 atoms system , which gives 24 modes at Gamma point. On the other hand, at X-direction it shows 12 modes(each mode is degenerate). So how can I identified LA and TA modes. I am sure that all transverse modes are degenerate.. That means no LA mode along this direction Below, I copy the first 4 modes along X-Direction I am very happy to know the Gruneisen parameter spectrum along High symmetry directions by QE. I haven't seen any example file or document about above mentioned quantities. Hope Pssitive reply from experts q = 0. 0.5000 0. ** omega( 1) = 1.598127 [THz] = 53.307789 [cm-1] ( 0.00 0.00-0.066130 0.00-0.125554 0.00 ) ( 0.00 0.00 0.109756 0.00 0.075649 0.00 ) ( 0.00 0.00-0.068974 0.00-0.432281 0.00 ) ( 0.00 0.00 0.041559 0.00 0.717454 0.03 ) ( 0.00 0.00 0.078828 0.00 0.051986 0.00 ) ( 0.00 0.00-0.047495 0.00-0.086281 0.00 ) ( 0.00 0.00 0.180727 0.00 0.287614 0.01 ) ( 0.00 0.00-0.299951 -0.01-0.173293 0.00 ) omega( 2) = 1.598127 [THz] = 53.307789 [cm-1] ( 0.00 0.00 0.109756 0.00-0.075649 0.00 ) ( 0.00 0.00 0.066130 0.00-0.125554 0.00 ) ( 0.00 0.00-0.041559 0.00 0.717454 0.00 ) ( 0.00 0.00-0.068974 0.00 0.432281 0.02 ) ( 0.00 0.00 0.047495 0.00-0.086281 0.00 ) ( 0.00 0.00 0.078828 0.00-0.051986 0.00 ) ( 0.00 0.00-0.299951 0.00 0.173293 0.01 ) ( 0.00 0.00-0.180727 -0.01 0.287614 0.00 ) omega( 3) = 2.327611 [THz] = 77.640735 [cm-1] ( 0.100914 0.29 0.00 0.00 0.00 0.00 ) ( -0.023825 0.00 0.00 0.00 0.00 0.00 ) ( -0.174218 -0.02 0.00 0.00 0.00 0.00 ) ( 0.737912 0.000209 0.00 0.00 0.00 0.00 ) ( -0.019375 0.00 0.00 0.00 0.00 0.00 ) ( 0.082062 0.23 0.00 0.00 0.00 0.00 ) ( 0.621104 0.000176 0.00 0.00 0.00 0.00 ) ( -0.146640 -0.02 0.00 0.00 0.00 0.00 ) omega( 4) = 2.327611 [THz] = 77.640735 [cm-1] ( 0.023825 0.06 0.00 0.00 0.00 0.00 ) ( 0.100914 -0.01 0.00 0.00 0.00 0.00 ) ( 0.737912 -0.08 0.00 0.00 0.00 0.00 ) ( 0.174218 0.46 0.00 0.00 0.00 0.00 ) ( 0.082062 -0.01 0.00 0.00 0.00 0.00 ) ( 0.019375 0.05 0.00 0.00 0.00 0.00 ) ( 0.146640 0.38 0.00 0.00 0.00 0.00 ) ( 0.621104 -0.07 0.00 0.00 0.00 0.00 ) with Regards S. Appalakondah PhD student University of Hyderabad -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140730/275b1845/attachment.html
[Pw_forum] Regarding LA_TA modes
On 07/30/2014 04:43 PM, Kondaiah Samudrala wrote: > Respected Dr. Lorenzo Paulatto, > Thank you for Quick reply..May be it is basic and crude to ask like this.can > you please explain me the*"**displacement pattern of the atoms"* in pwscf > output.. I am not clear..Otherwise please give me some path for understand > the output.. They are not written on output, but they are at the end of the dynamical matrix file. I For every phonon band at this q point you have the energy (frequency) of the mode than the displacement. The displacement is a 3-component (x,y,z) complex vector for each atom., i.e. three complex numbers that describe the displacement of each atom along x, y and z. Here is an example from some random file I had on my PC, this system includes 2 atoms: [...] Diagonalizing the dynamical matrix q = (0.0 0.5 0.0 ) ** freq (1) = -13.073222 [THz] =-436.075739 [cm-1] ( -0.00 0.000149 -0.00 0.00 -0.00 0.00 ) ( -1.00 -0.00 -0.00 -0.00 -0.000441 0.00 ) freq (2) = -13.073222 [THz] =-436.075739 [cm-1] ( -0.00 0.00 -0.00 0.00 0.00 -0.000149 ) ( -0.000441 -0.00 -0.00 -0.00 1.00 0.00 ) freq (3) = 25.614758 [THz] = 854.416345 [cm-1] ( -0.00 0.996054 -0.00 -0.00 -0.00 0.087343 ) ( 0.015692 -0.00 -0.00 0.00 0.001376 0.00 ) freq (4) = 25.614758 [THz] = 854.416345 [cm-1] ( -0.00 0.087343 -0.00 0.00 0.00 -0.996054 ) ( 0.001376 -0.00 -0.00 0.00 -0.015692 0.00 ) freq (5) = 30.812798 [THz] =1027.804323 [cm-1] ( -0.00 0.00 0.01 0.437588 0.00 0.00 ) ( 0.00 -0.00 0.899176 -0.02 0.00 -0.00 ) freq (6) = 37.682257 [THz] =1256.944790 [cm-1] ( 0.00 -0.00 0.00 0.019458 0.00 0.00 ) ( -0.00 0.00 -0.999811 0.00 0.00 0.00 ) ** You can see that bands 1, 2, 3 and 4 are transverse, band 5 and 6 are longitudinal. HTH -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 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/20140730/222e1332/attachment.html
[Pw_forum] Regarding LA_TA modes
?Hi,? > I am sure that all transverse modes are degenerate.. That means no LA mode along this direction ?Accidentally, ? ?your LA mode ? ?has same frequency as that of other mode at X point.? ?hope it helps. sonu? -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140730/d0b36bbe/attachment.html
[Pw_forum] About the output of tddft
Dear all, I followed the hands-on tutorial (http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Tddfpt_tutorial.pdf) to calculate the Na2 spectrum by TDDFT. Both of this tutorial and the CPC paper (the last sentence in the last but two paragraph in the 7th page) mentioned "the absorption coefficient can be found in the lines starting with */alpha/*" in the output file "/prefix/.plot". But in my calculated output file "na2.plot", I didn't find any line starting with /*alpha*/. My QE version is 5.1. I post my input file here. for turbo_lanczos.x _input restart=.false. restart_step=500 prefix='na2' outdir='/' / _control itermax=1000 ipol=4 / for turbo_spectrum.x _input prefix = 'na2' outdir = '/' itermax = 1000 itermax0 = 1000 extrapolation = 'no' omegmax = 5 delta_omeg = 0.001d0 omeg = 0.d0 ipol = 4 epsil = 0.002d0 / Many thanks. Best regards, Yusen -- Graduate student Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140730/3d9daeb4/attachment.html
[Pw_forum] Regarding LA_TA modes
On 07/30/2014 03:20 PM, Kondaiah Samudrala wrote: > Dear all, > > I'm wondering if anybody knows how to identified LA-TA modes along high > symmetry directions. > If the displacement pattern of the atoms and the q-point are parallel, the mode is longitudinal; if they are orthogonal the mode is transverse. When a special q point has a symmetry equivalent copy that is orthogonal to itself, TA and LA will be degenerate, I'm not sure this is the only case when this can happen. bests -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 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/20140730/6d4a6e01/attachment.html
[Pw_forum] error in optic properties
Hello, Sometimes ago I had a problem something like this...I unphysically played with the numbers in input file to find source of problem but nothing happened to make me happy...I decided to observe the RAM status in graphic...the cache RAM size was linearly(or dramatically) increasing while number of nkpt was increasing...disk_io='low' is the default value that is to make faster read/write speed...it means RAM is big brother...I changed input/output status low to high (disk_io='high' in the " / "section of input), then pw.x_nscf has been finished succesfully for desired numbers of nkpt. In my case it works...I am not sure that can it solve or exactly related with your problem?!...please just try. Hope That Helps, Mutlu. > Dear > I want to calculate optic properties of ZnO bulk using quantum > espresso .The papers reported to need many k-points (50* 50 *31) for > calculation optic properties of ZnO bulk .I calculate nscf using 27* > 27*18 k_point and calculate epsilon.x. But chart is not corresponding > of other papers ( using other cods) . > I use 36*36*27 kpoint , but nscf stops on Computing kpt #: 19459 > Pleas guide me > Thank you > --Dr. Mutlu ?OLAKO?ULLARITrakya Universitesi Fen FakultesiFizik Bolumu -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140730/b46c7f32/attachment.html
[Pw_forum] ld1.x produce different test results between iswitch=2/3
If I remember correctly, the first test is performed for the semilocal form of the pseudopotential, and thus yields by construction the same eigenvalues; the second, with the separable (Kleinman-Bylander) form, which may sometimes badly fail P. On Tue, 2014-07-29 at 19:52 +0200, WF wrote: > Dear everyone, >I am trying to produce a norm-conserving pp of Cu with 3s and 3p > included. Regardless of the quality of the pp, I met some problems in the > consistency of tests. > > The input file is > > atom="Cu" > dft="PBE" > config="[Ar] 3d10 4s1 4p0" > iswitch=3 > > rlderiv=2.90 > eminld=-4.0 > emaxld=2.0 > deld=0.01 > nld=3 > / > > pseudotype=1 > rho0 = 0.001 > rcore = 2.00 > lloc = -1 > rcloc = 2.0 > file_pseudopw="Cu.pz-rrkj.UPF" > / > 3 > 3S 1 0 2.00 0.00 0.9 0.9 > 3P 2 1 6.00 0.00 1.1 1.1 > 3D 3 2 10.00 0.00 1.3 1.3 > > configts(1)="3s2 3p6 3d10 4s1 4p0" > / > > And the test passed as > n l nl e AE (Ry)e PS (Ry)De AE-PS (Ry) > 1 0 3S 1( 2.00) -8.43051 -8.430510.0 > 2 1 3P 1( 6.00) -5.30241 -5.302410.0 > 3 2 3D 1(10.00) -0.37027 -0.370270.0 > 2 0 4S 1( 1.00) -0.33878 -0.33844 -0.00034 > 3 1 4P 1( 0.00) -0.05121 -0.051290.8 > > However, if I write another input file to test with this pp: > > atom = 'Cu' > dft = 'PBE' > config = '[Ar] 3d10 4s1 4p0' > iswitch = 2 > > rlderiv=2.90 > eminld=-4.0 > emaxld=2.0 > deld=0.01 > nld=3 > / > > > file_pseudo = 'Cu.pz-rrkj.UPF' > configts(1)="3s2 3p6 3d10 4s1 4p0" > ecutmin = 50 > ecutmax = 300 > decut = 50 > / > > Then everything went wrong like > n l nl e AE (Ry)e PS (Ry)De AE-PS (Ry) > 1 0 3S 1( 2.00) -8.43051 -8.430510.0 > 2 1 3P 1( 6.00) -5.30241 -6.238330.93592 > 3 2 3D 1(10.00) -0.37027 -0.20201 -0.16826 > 2 0 4S 1( 1.00) -0.33878 -0.363530.02475 > 3 1 4P 1( 0.00) -0.05121 -0.051210.0 > > Also with errors and warnings like > Warning: n=1, l=0 expected 0 nodes, found 1 > > > I am not sure what I was doing wrong here. What's the difference between > tests in pp-generation and individual ones? And which one is correct? > Thanks for the help. > > Best regards, > Feng > > > College of Chemistry and Molecule Engineering, > Peking University, > Beijing, > China > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] error in optic properties
i had this kind of error it does gonna help you try it On 7/30/14, Lorenzo Paulatto wrote: > On 07/30/2014 11:07 AM, ashkan shekaari wrote: >> in the files scf.in and nscf.in always use wf_collect=.true.in >> section >> > > Please don't: it is not necessary in this case and will slow the > calculation down and use more memory. > > And please stop giving random advice, I understand your good willingness > but performing a DFT calculation is not like photo retouching, where you > just tweak random parameters until it looks good. > > kind regards. > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Universit? Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www.impmc.upmc.fr/~paulatto/ > 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Best wishes Ashkan Shekaari
[Pw_forum] Visualize STM image with XCrySDen
Xcrysden doesn't show surfaces unless you istruct it to show them (tools -> data grid). Did you? P. On Wed, 2014-07-30 at 01:30 +, Li, Run wrote: > Dear all, > > > > I run into some problem trying to visualize the STM image with > Xcrysden. I followed the hands-on tutorial > (http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_postproc.pdf), > used pp.x to generate STM. However, I couldn?t visualize the generated output > AlAs110-1.0.xsf as the tutorial indicates. I can only see the actual atoms, > but not the STM image. Is there anything I should do? My research project is > a 2D structure generated using big vacuum on z direction, and it looks like > such 2D STM can only be written in .xsf format? Is there any other software > package I can easily switch to? > > > > My QuantumEspresso version: 5.0.3 > > XCrySDen version: 1.5.24-bin-semishared, installed on ubuntu 12.04 LTS > > > > Thanks, > > > > Run Li > > Department of Chemistry > > University of North Dakota > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] error in optic properties
in the files scf.in and nscf.in always use wf_collect=.true.in section On 7/30/14, ashkan shekaari wrote: > meanwhile , espresso is weak in optical properties > > you may try wien2k for this reason . > > On 7/30/14, ashkan shekaari wrote: >> dear fataneh >> >> you are out of RAM . >> >> for this reason : >> >> 1- kinetic-energy cutoff (ecutwfc) is of large value , i suggest 60 0r 70 >> Ry >> >> 2- charge density cutoff (ecutrho) is of large value , i suggest 170 or >> 200 >> Ry >> >> >> >> On 7/25/14, fataneh bostan afroz wrote: >>> Dear >>> I want to calculate optic properties of ZnO bulk using quantum >>> espresso .The papers reported to need many k-points (50* 50 *31) for >>> calculation optic properties of ZnO bulk .I calculate nscf using 27* >>> 27*18 k_point and calculate epsilon.x. But chart is not corresponding >>> of other papers ( using other cods) . >>> I use 36*36*27 kpoint , but nscf stops on Computing kpt #: 19459 >>> Pleas guide me >>> Thank you >>> >> >> >> -- >> Best wishes >> Ashkan Shekaari >> > > > -- > Best wishes > Ashkan Shekaari > -- Best wishes Ashkan Shekaari
[Pw_forum] error in optic properties
meanwhile , espresso is weak in optical properties you may try wien2k for this reason . On 7/30/14, ashkan shekaari wrote: > dear fataneh > > you are out of RAM . > > for this reason : > > 1- kinetic-energy cutoff (ecutwfc) is of large value , i suggest 60 0r 70 > Ry > > 2- charge density cutoff (ecutrho) is of large value , i suggest 170 or 200 > Ry > > > > On 7/25/14, fataneh bostan afroz wrote: >> Dear >> I want to calculate optic properties of ZnO bulk using quantum >> espresso .The papers reported to need many k-points (50* 50 *31) for >> calculation optic properties of ZnO bulk .I calculate nscf using 27* >> 27*18 k_point and calculate epsilon.x. But chart is not corresponding >> of other papers ( using other cods) . >> I use 36*36*27 kpoint , but nscf stops on Computing kpt #: 19459 >> Pleas guide me >> Thank you >> > > > -- > Best wishes > Ashkan Shekaari > -- Best wishes Ashkan Shekaari
[Pw_forum] error in optic properties
dear fataneh you are out of RAM . for this reason : 1- kinetic-energy cutoff (ecutwfc) is of large value , i suggest 60 0r 70 Ry 2- charge density cutoff (ecutrho) is of large value , i suggest 170 or 200 Ry On 7/25/14, fataneh bostan afroz wrote: > Dear > I want to calculate optic properties of ZnO bulk using quantum > espresso .The papers reported to need many k-points (50* 50 *31) for > calculation optic properties of ZnO bulk .I calculate nscf using 27* > 27*18 k_point and calculate epsilon.x. But chart is not corresponding > of other papers ( using other cods) . > I use 36*36*27 kpoint , but nscf stops on Computing kpt #: 19459 > Pleas guide me > Thank you > -- Best wishes Ashkan Shekaari
[Pw_forum] error in optic properties
Honestly I don't see how this could affect the calculation. wf_collect affects the way wavefunctions are stored on disk, it has to be used if you plan to run some post-processing tools with a different number of cpus than the self-consistent calculation. In this case Fataneh could run epsilon.x so wf_collect won't help him. The problem was a larger nscf calculation, with more k-points, stopping after 19 thousands k-points had already been computed. It cannot be a problem with restart files. So please, do not give random advice about problems you do not understand. I see that you mean no harm but you are not helping either, and you may prevent Fataneh from solving his problem by sending him down dead ends. The code stopped after 7 hours, 57 minutes and 5 seconds; we do not know the reason but it was NOT the cutoff and NOT wf_collect. kind regards On 07/30/2014 12:00 PM, ashkan shekaari wrote: > i had this kind of error > > it does gonna help you > > try it > > On 7/30/14, Lorenzo Paulatto wrote: >> On 07/30/2014 11:07 AM, ashkan shekaari wrote: >>> in the files scf.in and nscf.in always use wf_collect=.true.in >>> section >>> >> Please don't: it is not necessary in this case and will slow the >> calculation down and use more memory. >> >> And please stop giving random advice, I understand your good willingness >> but performing a DFT calculation is not like photo retouching, where you >> just tweak random parameters until it looks good. >> >> kind regards. >> >> -- >> Dr. Lorenzo Paulatto >> IdR @ IMPMC -- CNRS & Universit? Paris 6 >> +33 (0)1 44 275 084 / skype: paulatz >> http://www.impmc.upmc.fr/~paulatto/ >> 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
[Pw_forum] PAW pseudopotentials
Dear Uri, you could go to the quantum-espresso website and download. We also try to keep here a go-to list of default pseudopotentials for all the members of our group: http://theossrv1.epfl.ch/Main/Pseudopotentials nicola On 29/07/2014 19:23, Uri Argaman wrote: > Dear QE users and developers > > Did anyone knows where I can find PAW pseudopotentials with GGA > exchange-correlation for titanium? > > Thank you in advance > > Uri Argaman > > Ben-Gurion University > > Israel > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
[Pw_forum] error in optic properties
On 07/30/2014 11:07 AM, ashkan shekaari wrote: > in the files scf.in and nscf.in always use wf_collect=.true.in > section > Please don't: it is not necessary in this case and will slow the calculation down and use more memory. And please stop giving random advice, I understand your good willingness but performing a DFT calculation is not like photo retouching, where you just tweak random parameters until it looks good. kind regards. -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
[Pw_forum] error in optic properties
It's hard to say because any error message that could have been present in the output was not included in nscf.out. My bet is that you just run out of time, the last k-point that you compute arrives at 28624.6 secs, which is almost exactly 8 hours. kind regards On 07/25/2014 12:58 PM, fataneh bostan afroz wrote: > Dear > I want to calculate optic properties of ZnO bulk using quantum > espresso .The papers reported to need many k-points (50* 50 *31) for > calculation optic properties of ZnO bulk .I calculate nscf using 27* > 27*18 k_point and calculate epsilon.x. But chart is not corresponding > of other papers ( using other cods) . > I use 36*36*27 kpoint , but nscf stops on Computing kpt #: 19459 > Pleas guide me > Thank you > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 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/20140730/c24842e1/attachment.html
[Pw_forum] error in optic properties
On 07/30/2014 11:02 AM, ashkan shekaari wrote: > dear fataneh > > you are out of RAM . > > for this reason : > > 1- kinetic-energy cutoff (ecutwfc) is of large value , i suggest 60 0r 70 Ry > > 2- charge density cutoff (ecutrho) is of large value , i suggest 170 or 200 Ry > I'm curious where did you get these numbers from? Using less than 4 times the cutoff of kinetic energy for charge density is not something that should be done without careful testing. kind regards -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
[Pw_forum] Error in example03 (electron-phonon interaction)
Dear Paolo, Thank you very much, it is working now. On 24 July 2014 14:13, Paolo Giannozzi wrote: > It's a bug (due to a last-minute change) in a format. Depending upon > the compiler, sometimes the code prints stars and continues, sometimes > it stops. Quick fix: in ef_shift.f90, define def(3) as complex. > More here: > http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse=% > 2F=rev=rev=down=11040 > > P. > > On Thu, 2014-07-24 at 13:48 +0400, Alexander G. Kvashnin wrote: > > Dear QE users, > > > > > > I am interesting in calculations of electron-phonon interaction. Today > > I tried to make test calculations using example03 (QE-5.1). First two > > steps done succesfully, but third step when the calculation with ph.x > > executable should be made refused to work. I found the following error > > message: > > > > > > At line 104 of file ef_shift.f90 (unit = 6, file = 'stdout') > > Fortran runtime error: Expected REAL for item 4 in formatted transfer, > > got INTEGER > > (5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4) > > ^ > > At line 104 of file ef_shift.f90 (unit = 6, file = '/dev/null') > > Fortran runtime error: Expected REAL for item 4 in formatted transfer, > > got INTEGER > > (5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4) > > ^ > > At line 104 of file ef_shift.f90 (unit = 6, file = '/dev/null') > > Fortran runtime error: Expected REAL for item 4 in formatted transfer, > > got INTEGER > > (5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4) > > ^ > > At line 104 of file ef_shift.f90 (unit = 6, file = '/dev/null') > > Fortran runtime error: Expected REAL for item 4 in formatted transfer, > > got INTEGER > > (5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4) > > ^ > > Could you tell me please what does it mean? I guess that this is not > > relates with input file. Maybe something happen during the compilation > > process? > > > > > > I used Intel compilers with MKL libraries. > > > > > > Thank you in advance! > > > > > > -- > > Sincerely yours, > > > > Alexander G. Kvashnin > > > > = > > PhD Student > > Moscow Institute of Physics and > > Technology http://mipt.ru/ > > 141700, Institutsky lane 9, > > Dolgoprudny, Moscow Region, Russia > > > > > > Junior research scientist > > Technological Institute for > > Superhard > > and Novel Carbon Materials > > > > http://www.tisnum.ru/ > > 142190, Central'naya St. 7a, > > Troitsk, Moscow Region, Russia > > = > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry, > 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://pwscf.org/mailman/listinfo/pw_forum > -- *Sincerely yours,* *Alexander G. Kvashnin * *= PhD Student Moscow Institute of Physics and Technology http://mipt.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fmipt.ru%2F=>* *141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia* *Junior research scientist Technological Institute for Superhard and Novel Carbon Materialshttp://www.tisnum.ru/ <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.tisnum.ru%2F=> <http://s.wisestamp.com/links?url=http%3A%2F%2Fwww.ntcstm.troitsk.ru%2F=>142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia=* -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140730/320bee76/attachment.html
[Pw_forum] SaX distribution
Hi, yes you can! it works however only for closed shell materials, ie, occupations=2.0 for occuped states and 0.0 for unoccupied states. It is worth to say that is not that "user friendly" as pw.x. cheers Layla 2014-07-29 23:37 GMT+02:00 Tommy : > Dear all QE users, > I'd like to ask you if you know if it is possible to use the SaX package > for calculate with GW approximation the band structure of a material. > Thanks in advance, > Tommaso > Universit? C? Foscari di Venezia > > ___ > 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/20140730/9b1c5b9b/attachment.html
[Pw_forum] Visualize STM image with XCrySDen
Dear all, I run into some problem trying to visualize the STM image with Xcrysden. I followed the hands-on tutorial (http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_postproc.pdf), used pp.x to generate STM. However, I couldn't visualize the generated output AlAs110-1.0.xsf as the tutorial indicates. I can only see the actual atoms, but not the STM image. Is there anything I should do? My research project is a 2D structure generated using big vacuum on z direction, and it looks like such 2D STM can only be written in .xsf format? Is there any other software package I can easily switch to? My QuantumEspresso version: 5.0.3 XCrySDen version: 1.5.24-bin-semishared, installed on ubuntu 12.04 LTS Thanks, Run Li Department of Chemistry University of North Dakota -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140730/5393192c/attachment.html
[Pw_forum] SaX distribution
Dear all QE users, I'd like to ask you if you know if it is possible to use the SaX package for calculate with GW approximation the band structure of a material. Thanks in advance, Tommaso Universit? C? Foscari di Venezia -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140729/f36849d5/attachment.html
