[Pw_forum] pdos files connot bw generated by projwfc.x
000 0.00 0.00 e( 1) =-7.69077 eV psi = 0.977*[# 11]+0.013*[# 9]+0.001*[# 12]+ |psi|^2 = 0.992 e( 2) =-7.59047 eV psi = 0.940*[# 9]+0.033*[# 8]+0.013*[# 11]+0.005*[# 10]+ |psi|^2 = 0.991 e( 3) =-7.58483 eV psi = 0.975*[# 10]+0.011*[# 12]+0.005*[# 9]+ |psi|^2 = 0.991 e( 4) =-7.13568 eV psi = 0.958*[# 8]+0.033*[# 9]+ |psi|^2 = 0.992 e( 5) =-6.52919 eV psi = 0.984*[# 12]+0.011*[# 10]+0.001*[# 11]+ |psi|^2 = 0.996 e( 6) =-5.20082 eV psi = 0.956*[# 7]+0.036*[# 1]+0.001*[# 5]+ |psi|^2 = 0.993 e( 7) =-4.26784 eV psi = 0.968*[# 6]+0.030*[# 4]+0.001*[# 3]+ |psi|^2 = 1.000 e( 8) =-4.24452 eV psi = 0.611*[# 1]+0.332*[# 2]+0.032*[# 3]+0.021*[# 7]+ |psi|^2 = 0.998 e( 9) =-3.94023 eV psi = 0.576*[# 2]+0.347*[# 1]+0.056*[# 3]+0.015*[# 7]+0.001*[# 4]+ |psi|^2 = 0.996 e( 10) =-3.42559 eV psi = 0.591*[# 3]+0.305*[# 4]+0.074*[# 2]+0.015*[# 5]+0.015*[# 6]+ |psi|^2 = 1.000 e( 11) =-3.41475 eV psi = 0.661*[# 4]+0.290*[# 3]+0.017*[# 2]+0.016*[# 6]+0.015*[# 5]+ |psi|^2 = 1.000 e( 12) =-2.90327 eV psi = 0.964*[# 5]+0.029*[# 3]+0.001*[# 4]+0.001*[# 7]+ |psi|^2 = 0.997 Lowdin Charges: Atom # 1: total charge = 7.9528, s = 1.6245, p = 0., d = 6.3283, spin up = 5.9392, s = 0.9773, p = 0., d = 4.9619, spin down= 2.0136, s = 0.6473, p = 0., d = 1.3664, polarization = 3.9255, s = 0.3300, p = 0., d = 3.5955, Atom # 2: total charge = 7.9525, s = 1.6290, p = 0., d = 6.3235, spin up = 2.0135, s = 0.6518, p = 0., d = 1.3617, spin down= 5.9390, s = 0.9772, p = 0., d = 4.9618, polarization = -3.9254, s = -0.3254, p = 0., d = -3.6001, Spilling Parameter: 0.0059 ? 2012/11/6 ?? 06:26, Lorenzo Paulatto ??: Well, the files should be there... i.e. in the directory where you execut projwfc.x If you are using some queue system it is possible that this directory is not the one you think. In this case it is possible to specify a full path as filpdos, e.g. filpdos="/home/yourname/whatever/filpdos/something" You shall then find the pdos files as: /home/yourname/whatever/filpdos/something.pdos_tot etc. bests -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121106/ecd1d329/attachment-0001.html
[Pw_forum] pdos files connot bw generated by projwfc.x
0]+0.011*[# 12]+0.005*[# 9]+ |psi|^2 = 0.991 e( 4) =-7.13568 eV psi = 0.958*[# 8]+0.033*[# 9]+ |psi|^2 = 0.992 e( 5) =-6.52919 eV psi = 0.984*[# 12]+0.011*[# 10]+0.001*[# 11]+ |psi|^2 = 0.996 e( 6) =-5.20082 eV psi = 0.956*[# 7]+0.036*[# 1]+0.001*[# 5]+ |psi|^2 = 0.993 e( 7) =-4.26784 eV psi = 0.968*[# 6]+0.030*[# 4]+0.001*[# 3]+ |psi|^2 = 1.000 e( 8) =-4.24452 eV psi = 0.611*[# 1]+0.332*[# 2]+0.032*[# 3]+0.021*[# 7]+ |psi|^2 = 0.998 e( 9) =-3.94023 eV psi = 0.576*[# 2]+0.347*[# 1]+0.056*[# 3]+0.015*[# 7]+0.001*[# 4]+ |psi|^2 = 0.996 e( 10) =-3.42559 eV psi = 0.591*[# 3]+0.305*[# 4]+0.074*[# 2]+0.015*[# 5]+0.015*[# 6]+ |psi|^2 = 1.000 e( 11) =-3.41475 eV psi = 0.661*[# 4]+0.290*[# 3]+0.017*[# 2]+0.016*[# 6]+0.015*[# 5]+ |psi|^2 = 1.000 e( 12) =-2.90327 eV psi = 0.964*[# 5]+0.029*[# 3]+0.001*[# 4]+0.001*[# 7]+ |psi|^2 = 0.997 Lowdin Charges: Atom # 1: total charge = 7.9528, s = 1.6245, p = 0., d = 6.3283, spin up = 5.9392, s = 0.9773, p = 0., d = 4.9619, spin down= 2.0136, s = 0.6473, p = 0., d = 1.3664, polarization = 3.9255, s = 0.3300, p = 0., d = 3.5955, Atom # 2: total charge = 7.9525, s = 1.6290, p = 0., d = 6.3235, spin up = 2.0135, s = 0.6518, p = 0., d = 1.3617, spin down= 5.9390, s = 0.9772, p = 0., d = 4.9618, polarization = -3.9254, s = -0.3254, p = 0., d = -3.6001, Spilling Parameter: 0.0059 ? 2012/11/6 ?? 06:26, Lorenzo Paulatto ??: > Well, the files should be there... i.e. in the directory where you > execut projwfc.x > If you are using some queue system it is possible that this directory > is not the one you think. In this case it is possible to specify a > full path as filpdos, e.g. > filpdos="/home/yourname/whatever/filpdos/something" > > You shall then find the pdos files as: > /home/yourname/whatever/filpdos/something.pdos_tot > etc. > > bests -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121106/7b6948de/attachment-0001.html
[Pw_forum] Error in compiling espresso-4.0.3
On 6 November 2012 18:16, Elie M wrote: > Can anyone please tell me the source of this error. > > It looks like the iotk library (include with qe) is not compiled, or was compiled with another compiler or that its position for some reason is not in the -I flags. From what you post it seems that the latter was the case, maybe you did a small mistake while editing make.sys? Try to compare make.sys with make.sys.in and/or do a "make veryclean" and redo the compilation from scratch. -- 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/20121106/ce16d5b7/attachment.html
[Pw_forum] pdos files connot bw generated by projwfc.x
5]+0.009*[# 2]+ |psi|^2 = 1.000 e( 12) =-2.90186 eV psi = 0.966*[# 5]+0.028*[# 3]+0.001*[# 4]+0.001*[# 7]+ |psi|^2 = 0.997 Lowdin Charges: Atom # 1: total charge = 7.9527, s = 1.6245, p = 0., d = 6.3282, spin up = 5.9391, s = 0.9771, p = 0., d = 4.9620, spin down= 2.0136, s = 0.6474, p = 0., d = 1.3662, polarization = 3.9255, s = 0.3298, p = 0., d = 3.5957, Atom # 2: total charge = 7.9524, s = 1.6273, p = 0., d = 6.3251, spin up = 2.0137, s = 0.6501, p = 0., d = 1.3635, spin down= 5.9388, s = 0.9772, p = 0., d = 4.9616, polarization = -3.9251, s = -0.3270, p = 0., d = -3.5981, Spilling Parameter: 0.0059 === ? 2012/11/6 ?? 06:06, Lorenzo Paulatto ??: > On 6 November 2012 10:10, ??? <mailto:baliuzeger at hotmail.com>> wrote: > > what at bottoom is my input for and thank you for your help!! > > > Please post your output too. > > best regards > > -- > 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/ > <http://www-int.impmc.upmc.fr/%7Epaulatto/> > 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/20121106/4cf14963/attachment-0001.html
[Pw_forum] convergence of SCF calculation of C6H8
Thanks! Problems solved! On Mon, Nov 5, 2012 at 3:12 PM, Paolo Giannozzi wrote: > Attached my input and output > > P. > > > --- > Paolo Giannozzi, Dept of 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 > -- *Liu, Ruibin* Department of Chemistry Duke University Durham, NC, 27708 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121106/2ce38886/attachment.html
[Pw_forum] DATAGRID_3D total points
Hi, I am trying to plot out the charge density of one organic molecule, and I am using pp.x to extract the information from scf calculation. Here are some of my input parameters. plot_num= 0 nfile = 1 weight(1) = 1.0 iflag = 3 output_format =3 nx=30,ny=36,nz=15 fileout = 'xxx.rho.dat' e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0, e2(1) =0.0, e2(2)=1.0, e2(3) = 0.0, e3(1) =0.0, e2(2)=0.0, e3(3) = 1.0, x0(1) =0.0, x0(2)=0.0, x0(3) = 0.0, I hope that I can get denser datagrid or more total points in the output file 'xxx.rho.dat' if I change nx, ny and nz. But the results are as partly as follows: BEGIN_BLOCK_DATAGRID_3D 3D_PWSCF DATAGRID_3D_UNKNOWN 180 200 180 0.00 0.00 0.00 15.875316 0.00 0.00 0.00 19.050380 0.00 0.00 0.00 15.875316 0.34303E+00 0.33433E+00 0.31092E+00 0.27834E+00 0.24168E+00 0.20578E+00 The numbers '180 200 180' won't change whatever I put into nx, ny and nz. Also, I am confused by the three vectors, because they are neither coincide with e1, e2 and e3, nor with the crystal vectors which are determined by 'ibrav = 8, celldm(1) =30.0,celldm(2)=1.2,celldm(3)=0.5' Any help will be appreciated. -- *Liu, Ruibin* Department of Chemistry Duke University Durham, NC, 27708 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121106/277c18a1/attachment.html
[Pw_forum] Error in compiling espresso-4.0.3
Dear all, I am trying to compile espresso-4.0.3 version (in parallel) because I am in need of it. However when I type make pw, the comoilation starts then stops with the error: " mpiifort -O2 -assume byterecl -g -traceback -par-report0 -vec-report0 -nomodule -fpp -D__INTEL -D__FFTW3 -D__MPI -D__PARA -I../include -c xml_io_base.f90xml_io_base.f90(18): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [IOTK_MODULE] USE iotk_module--^xml_io_base.f90(35): error #6279: A specification expression object must be a dummy argument, a COMMON block object, or an object accessible through host or use association [IOTK_ATTLENX] CHARACTER(iotk_attlenx) :: attr^xml_io_base.f90(35): error #6841: An automatic object must not appear in the specification part of a module. [ATTR] CHARACTER(iotk_attlenx) :: attr--^xml_io_base.f90(327): error #6632: Keyword arguments are invalid without an explicit interface. [FILE] CALL iotk_open_read( iunpun, FILE = filename, IERR = ierr )--^ (1852): catastrophic error: Too many errors, exitingcompilation aborted for xml_io_base.f90 (code 1)make[1]: *** [xml_io_base.o] Error 1make[1]: Leaving directory `/home_cluster/fis718/eliemouj/espresso-4.0.3/Modules'make: *** [mods] Error 2" Can anyone please tell me the source of this error. Thank you all Elie MokaesUniversity of NottinghamNG7 2RD -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121106/5a019887/attachment.html
[Pw_forum] dynamic coordinate study with CP
On Tue, Nov 6, 2012 at 5:02 PM, farid taherkhani wrote: > We are going to find the structural evolution for a metallic nano-cluster > supported on geraphen in low temperature. Some physical quantities such > as Debye temperature, Diffusion coefficient in low temperature due to time > scale problem can not be handled by pure Molecular dynamics simulation > method. However, with Monte Carlo approach we lose the details of the > dynamics. In addition we are going to find the temperature at which the > nano-cluster melts.Could the CP code in Quantum Espresso and the > temperature that defines in the input file help us to study the system at > very low temperatures and its decomposition at the melting point. We how would the MD done with CP be different from other MD simulations? when you talk about "pure" MD and what method would you use to compute the forces (classical, semi-empirical, ab initio)? are you aware of acceleration methods that preserve dynamics published by art voter like parallel-replica MD. axel. > appreciate any comment on the issue in advanced. Many Thanks, > > Farid > > > -- > Dr. Farid Taherkhani > > Assistant Professor > > Department of Chemistry > > Razi University > > Kermanshah, Iran > > Tel: +98-831-4274569 > > Email: f.taherkhani at razi.ac.ir > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121106/30089153/attachment.html
[Pw_forum] pdos files connot bw generated by projwfc.x
Hi, I'm running QE 4.3 and I want to study the projected density of state on atomic orbitals. By the input reference, files of pdos like "filpdos".pdos_tot or "filpdos".pdos_atm#N(X)_wfc#M(l) should be generated, but I still cannot get them after many trials, what I get are only "filproj".up & "filproj".down. How can I generate "filpdos".pdos_tot or "filpdos".pdos_atm#N(X)_wfc#M(l)? what at bottoom is my input for and thank you for your help!! Shih-Hao Hsu = prefix = '2Fe-gaussian-A' , outdir = '/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/tmp' , filpdos = '2Fe-gaussian-A.dos' , filproj = '2Fe-gaussian-A.proj' , ngauss = 0 , degauss = 0.0003 , kresolveddos = .false. , Emin = -8 , Emax = 5 , DeltaE = 0.01 , lsym = .false. , tdosinboxes = .false. , #n_proj_boxes = 3 , #irmin = 1 , #irmax = 240 , #plotboxes = .true. , / =
[Pw_forum] additional electron in the field
Hi. intended to study of the impact of the electric field on an additional electron in a structure. I was wondering whether it is reasonable to just add one electron to the structure and apply electric field. Is there a way to put just one electron or an electron-hole in a box and apply the field to it with QE? I am thankful of any kind of help. P. Shok -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121106/d26ec46c/attachment.html
[Pw_forum] Tc
Dear users, I am doing electron-phonon calculation to calculate the Tc. I could able to do the calculation and get the Tc values from the out put lambda.out. But my doubt is we have two file one is lambda and the other is the lambda.out. In the two file I have two different values of the lambda. I am using the degauss value=0.04 for this particular degauss values I have lambda = 0.7588 in the lambda file and 0.82735 in the lambda.out file. Which value I should take to calculate the Tc ??? And in the lambda.out file I got the Tc =5.1 K And I am having the omegalog=101.768 K I have checked the Allen-Dynes formula in lambda.f90 in the code. Tc = omegalog(i)/1.2*exp(-1.04*(1+x)/(x-mustar*(1+0.62*x))) But here the factor h-bar and the boltzmann constant factor is not there. By considering the lambda = 0.82735, I could able to get the Tc from the above formula. But what about the h-bar and the boltzmann constant ??? So, I just want to clarify the doubt. -- Swetarekha Ram, Research Scholar,
[Pw_forum] visualization of the orbitals produced with the hybrid functional
Dear all, I calculated the charge density for some KS orbitals(lets say HOMO and LUMO) - using the pp.x program and the converged scf reslts for PBE and PBE0 functionals. The orbital energies obtained with the PBE0 give much better estimate for the band gap than those obtained with the PBE, what is expected. However I also expected to see some (substantial or at least minor) difference of the orbitals (the spatial localization of the corresponding charge densities), produced by PBE vs. PBE0 functionals. Yet when visualizing they look quite the same. So is this a problem of the pp.x (which probably only accounts for the part of the density produced with the "pure" part of the PBE0 functional), is this something more fundamental what leads to similar orbital-projected charge densities of the pure and hybrid functionals or is this something I missing in the input files? I copy my input for pp.x below. prefix = 'x' outdir = './' filplot = 'tmp.dat' plot_num= 7 kpoint=1 kband=222 / nfile = 1 filepp(1) = 'tmp.dat' weight(1) = 1.0 iflag = 3 output_format = 6 fileout = 'x-KS_222.cube' / Thank you, Alexey -- Dr. Alexey V. Akimov Postdoctoral Research Associate Department of Chemistry University of Rochester aakimov at z.rochester.edu
[Pw_forum] Relaxtion
On 6 November 2012 10:11, Giovanni Pizzi wrote: > try also to put the namelist before ions and cell. This > should solve the problem. > > That is it! I'm not sure it is stated in the documentation, but must always preced and -- 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/20121106/49bc1dae/attachment.html
[Pw_forum] pdos files connot bw generated by projwfc.x
On 6 November 2012 10:10, ??? wrote: > what at bottoom is my input for and thank you for your help!! > > Please post your output too. best regards -- 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/20121106/0232049a/attachment.html
[Pw_forum] question about electric field
Dear all, I am trying to understand the effect of electric field on the slab that I prepared. I expected to see a difference (at least a shift) in planar average of wave function in the direction of the field after applying the field. I applied field with several strengths to a Si/SiO2 slab with 168 Si and 144 O atoms, and compared the planar averafege of wave function in the same direction of field before and after applying field. Even when the field is so strong (eamp = 0.01), the results are just the same. I was wondering whether anybody could help me in interpreting the results. I really appreciate your help. M Alaaii -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121106/559c7139/attachment.html
[Pw_forum] Relaxtion
Dear Lorenzo I added the hooks and it works without any change in the code. ## ?[? ?? /] ?[ ? /] # thank you De?: Lorenzo Paulatto ??: PWSCF Forum Envoy? le : Mardi 6 novembre 2012 11h08 Objet?: Re: [Pw_forum] Relaxtion On 6 November 2012 10:11, Giovanni Pizzi wrote: try also to put the namelist before ions and cell. This should solve the problem. > > That is it! I'm not sure it is stated in the documentation, but must always preced and -- 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 ___ 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/20121106/8353177a/attachment.html
[Pw_forum] question about electric field
Hi, I think you apply the external field perpendicular to the surface. In this position the voltage difference between both side of nano structure is small. As a result the Hamiltonian of surface does not change very much and you do not observe any difference. If you want to study the presence of external electric field i suggest that use a vertical field. On Tue, Nov 6, 2012 at 8:43 AM, mashiat alaaii wrote: > Dear all, > I am trying to understand the effect of electric field on the slab that I > prepared. > I expected to see a difference (at least a shift) in planar average of > wave function in the direction of the field after applying the field. > I applied field with several strengths to a Si/SiO2 slab with 168 Si and > 144 O atoms, and compared the planar averafege of wave function in the same > direction of field before and after applying field. Even when the field is > so strong (eamp = 0.01), the results are just the same. > I was wondering whether anybody could help me in interpreting the results. > I really appreciate your help. > M Alaaii > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Mohsen Modarresi, PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. Phone +98-9133452131 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121106/6ce6494c/attachment-0001.html
[Pw_forum] Relaxtion
Dear Sakhrawi, try also to put the namelist before ions and cell. This should solve the problem. Note also that in the K_POINTS card you probably want to specify 10 10 10 1 1 1 rather than 10 10 10 1 Best, Giovanni Pizzi -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 319 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31159 On 11/05/2012 08:49 PM, Lorenzo Paulatto wrote: > > > On 1 November 2012 16:36, Sakhrawi Taoufek <mailto:tsakhrawi at yahoo.com>> wrote: > > %%% > from read_namelists : error # 1 > reading namelist ions > %% > > > > Dear Sakhrawi, > everything seems to be ok, maybe there is some strange character in > your input (you can check with "cat -v input.file" and see if anything > strange appears). > > In a desperate case, you may try to invert the order of the namelists > and , with some compiler one of the two orders is not good, > but I do not remember which. > > good luck > > -- > 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/ > <http://www-int.impmc.upmc.fr/%7Epaulatto/> > mail: 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 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121106/346dad35/attachment.html
[Pw_forum] dynamic coordinate study with CP
We are going to find the structural evolution for a metallic nano-cluster supported on geraphen in low temperature. Some physical quantities such as Debye temperature, Diffusion coefficient in low temperature due to time scale problem can not be handled by pure Molecular dynamics simulation method. However, with Monte Carlo approach we lose the details of the dynamics. In addition we are going to find the temperature at which the nano-cluster melts.Could the CP code in Quantum Espresso and the temperature that defines in the input file help us to study the system at very low temperatures and its decomposition at the melting point. We appreciate any comment on the issue in advanced. Many Thanks, Farid -- Dr. Farid Taherkhani Assistant Professor Department of Chemistry Razi University Kermanshah, Iran Tel: +98-831-4274569 Email: f.taherkhani at razi.ac.ir -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121106/60e0f6a2/attachment.html
