Re: [QE-users] Question about optimizing the lattice constant of iron

HiI think it is good enough with nearly 1% error. Regards David On Tuesday, December 25, 2018, 7:06:01 AM GMT+3:30, Gui Wei <201707021...@cqu.edu.cn> wrote: Hi, When optimizing the lattice constant of bcc Fe,the result is a=2.830A， which is in disagreement with experimentally

Re: [QE-users] SCF energy tolerance of GGA+U for Er2O3

Dear Friends, With increasing cutoff of ecut and rho, scf converges very good to 0.00056RY, but after it, I get error of cdiaghg estimated scf accuracy    <  88.51397074 Ry estimated scf accuracy     <  83.12113178 Ry estimated scf accuracy    <  71.36984815 Ry

Re: [QE-users] SCF energy tolerance of GGA+U for Er2O3

Written on a virtual keyboard with real fingers On Mon, 17 Dec 2018, 08:41 David Foster https://lists.quantum-espresso.org/mailman/listinfo/users ___ users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo

[QE-users] SCF energy tolerance of GGA+U for Er2O3

HiI used revpbe to optimize Er2O3 primitive cell. Everything is OK. Now, I need DFT+U for DOS and Band. SCF energy fluctuate as follows:=estimated scf accuracy    <  39.48681516 Ry estimated scf accuracy    <  62.66497979 Ry estimated scf accuracy    < 

[QE-users] ELPA 2018

Hi,1- Is there any help/manual for linking elpa 2018 with QE6.3?2- Is it possible to link them without GPU? I see that the make command search about cuda libraries. Thanks ___ users mailing list users@lists.quantum-espresso.org

[Pw_forum] VC-relax with HSE

Dear Users,1- Is it possible to use hybrid method (such as HSE) for VC-Relax calculation? I tested version 6.2, but I got error. Any help? 2- Which pseudopotential is suitable for HSE (I think PBE pseudo is good)? Regards David___ Pw_forum mailing

[Pw_forum] Error in UPF.F90 in Modules

Dear Users,Compiling 6.2.1 version with intel cluster studio 2015 I get following error:=== mpiifort -O2 -assume byterecl -g -traceback -nomodule -fpp -D__FFTW -D__MPI  -I/root/qe-6.2.1/include -I/root/qe-6.2.1/FoX/finclude -I../include/ -I../iotk/src

Re: [Pw_forum] SCF Convergence Criteria

wrote: Are you doing a relax calculation? If yes, check the upscale parameter in the doc -- Lorenzo Paulatto Written on a virtual keyboard with real fingers On Dec 6, 2017 18:28, "David Foster" <davidfoster...@yahoo.com> wrote: HiI have set "Conv_Thr" to 1.0D-5 in m

[Pw_forum] SCF Convergence Criteria

HiI have set "Conv_Thr" to 1.0D-5 in my calculation. As you see follow, the estimated scf change is less than 10^(-5) but it has not been converged!!! Is there any criteria for SCF convergence in the code which has not been documented in the manual? ==total cpu time spent up to now is

[Pw_forum] SCF Convergence Criteria

HiI have set "Conv_Thr" to 1.0D-5 in my calculation. As you see follow, the estimated scf change is less than 10^(-5) but it has not been converged!!! Is there any criteria for SCF convergence in the code which has not been documented in the manual? ==total cpu time spent up to now is

[Pw_forum] SCF Convergence Criteria

HiI have set "Conv_Thr" to 1.0D-5 in my calculation. As you see follow, the estimated scf change is less than 10^(-5) but it has not been converged!!! Is there any criteria for SCF convergence in the code which has not been documented in the manual? ==total cpu time spent up to now is

[Pw_forum] How to fix angles in VC-Relax?

Dear Users,I am working on a bulk which axes are not orthogonal. I want to relax only axes and fix the angels. Which version of "cell_dofree" is proper for this issue? Regards David___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] problem in relaxing gold cluster

Hi I suggest some points for you: 1-You can use ibrav=0 (instead of ibrav=1) and a big box (diameter of your cluster+10 A in each direction). place the cluster in the center of the box.2- reduce mixing_beta3- leave the mixing_mode to be its default value. Regards David On Sunday,

[Pw_forum] Question about fixed magnetization calculation

Hi I am studying electronic structure of "A2B3" compound which 'A' is a metal with f electrons, and B is oxygen. At first, I did an antiferromagnetic VC-relax calculation for my primitive lattice containing 16 A and 24 B. I got total magnetization of -0.02 BM/Cell, and absolute magnetization of 

Re: [Pw_forum] Phonon negative Frequency

Hi1- Use parallel version2- A bad converged structure (with low threshold) may give large negative phonons.3- Use very tight SCF convergence Regards David On Wednesday, November 29, 2017, 10:42:44 AM GMT+3:30, Suresh A wrote: Dear All, I

Re: [Pw_forum] Vacuum for non-periodic structure

HiInstead of using "Cell_dofree" for "all" use it only in your periodic direction (z for example). Regards David On Wednesday, November 29, 2017, 10:48:55 AM GMT+3:30, Anik Mondol wrote: Dear Users, I am doing a DFT calculation of GaN nanowires, While

[Pw_forum] Graphene doped relaxation

might be changed during relaxation. Is this process right? especially for step 5. In other words, do I need to relax lattice parameters (except z) in addition to atoms positions or not? Regards David Foster Ph.D. Student of Chemistry ___ Pw_forum

Re: [Pw_forum] Charge of a supercell with a vacancy

Dear Mostafa Thanks for your help. Regards David Foster On Thu, 10/27/16, Mostafa Youssef <myous...@mit.edu> wrote: Subject: Re: [Pw_forum] Charge of a supercell with a vacancy To: "pw_forum@pwscf.org" <pw_forum@pwscf.o

[Pw_forum] Charge of a supercell with a vacancy

Dear Users In an Oxygen-Vacancy of a supercell of TiO2, how should I set supercell charge? For one O-vacancy is it +2 or neutral? In experimental works, oxygen separated and goes to the infinity with minus charge or it is in neutral radical form? Regards David Foster

Re: [Pw_forum] vc-relax problem

Thanks Mostafa, I got it :-) Regards David Foster Ph.D. Student of Chemistry On Sun, 3/20/16, Mostafa Youssef <myous...@mit.edu> wrote: Subject: Re: [Pw_forum] vc-relax problem To: "pw_forum@pwscf.org" <pw_forum@pwscf

[Pw_forum] vc-relax problem

, and instead use relax+changing volume by hand :-) Anybody can help to solve this problem? Regards David Foster Ph.D. Student of Chemistry ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Mixing PAW, US, and NC pseudopotentials

ess. Can we use them simultaneously in one simulation run? For example, in a calculation of Alcohol+TiO2 surface, Is it possible to choose US for carbon, PAW for Ti, and NC for O? (this is only an example). Regards David Foster Ph.D. Stude

[Pw_forum] what should be the max errors for neb.x

r to path. However, this is ideal, and in real situations, we finally get some errors. But, how much less should be these errors. I took 20 images with more than 40 iterations. But, the max error is 0.6. Is it good? Unfortunately, the examples and tutorials for this section is low. Regards Da

Re: [Pw_forum] error: tcp_peer_recv_connect_ack

with xcrysden, before you run. 4- Use some graphical progrms such as GaussView, VESTA, Materials Studio, ..., if you can not recognize the proper position of atoms. 5- Before doing anything, read manuals of the code, run its example, download the free tutorials, do the exercises. Regards David Foster

Re: [Pw_forum] keep getting negative frequencies in phonon calculation

/atom). 3- use very dense k-point grid in scf 4- use very low convergence threshold for scf (10^(-10) for example), and for phonon (10^(-14)) 5- if after dynmat.x, the acoustic phonons are near to 1cm-1, it is good. 6- taking care of spin-magnetization. Regards David Foster Ph.D. Student

Re: [Pw_forum] Wrong k-string? in nscf+lelfield

please provide your input file Regards David Foster Ph.D. Student of Chemistry On Fri, 8/7/15, Mojtaba Mirseraji <quantum.pw...@gmail.com> wrote: Subject: [Pw_forum] Wrong k-string? in nscf+lelfield To: Pw_forum@pwscf.org Date: Friday, Au

[Pw_forum] Q2R code and phonon at gamma

x can be used for gamma point only, or it is only for grid of q-points. Should I use phcg.x instead of ph.x for gamma point? Any guide will be appreciated. Regards David Foster Ph.D. Student of Chemistry ___ Pw_forum mailing list Pw_forum@pwscf.org htt

Re: [Pw_forum] making doc for TDDFPT

Dear Iurri thanks, but still two problems 1- I make html for 3 codes (davidson, eels, spectrum), but for lanczos it gives error. 2- from makefile in root of QE5.2.0, the doc of TDDFPT are not produced due to the lack of option doc in TDDFPT/makefile. Regards David Foster Ph.D. Student

Re: [Pw_forum] problem restarting calculation with hybrid-ultrasoft pseudo potential using QE 5.2

Dear Behzad I am not sure I understand correctly your problem. If you mean post-processing by "restart" word, then: You need the former files such as wfn, charge, ... you must insert correctly the outdir and prefix in your new input file. The xml is in outdir/prefix.save. Rega

[Pw_forum] making doc for TDDFPT

Dear Developers Please add "doc" option in makefile of TDDFPT. It has been forgotten. So, "make doc" doesn't work for this directory For PHONON, "make doc" command only produces INPUT_PH and INPUT_D3, but not anything for MATDYN and Q2R. Please add these to

Re: [Pw_forum] vc-relax calculation

is in local minimum. 5- add you adsorbant on the surface, and repeat steps 3 and 4. for DOS and BAND you need exact scf and high-k point, respectively. Regards David Foster Ph.D. Student of Chemistry On Mon, 8/3/15, Elham <e.chemistr...@gmail.

Re: [Pw_forum] vc-relax calculation

, and then change its composition (for example, doped one atom inside it), it depends that what you want. For example, if you have a slab for which some layers act as bulk, you should not use vc-relax. But if you use a sheet such as graphene, you can use vc-relax but with constrain in z axis. Regards David

[Pw_forum] error and negative frequencies in phonons of Fe-doped graphene

% Error in routine write_dfile_star (1): this subroutine produces random garbage without symmetry! %% %% Error in routine write_dfile_star (1): this subroutine produces random garbage without symmetry! %%%%%%

Re: [Pw_forum] Magnetization on the Fe atom doped on the graphene

+one Fe doped atom), I have 4 unpaired electron (d6 from Fe). So, I should get total_magnetization near to 4 bohr-magneton. Is it right? = Regards David Foster Ph.D. Student of Chemistry = On Fri, 7/17/15, 庞瑞

[Pw_forum] Magnetization on the Fe atom doped on the graphene

= we know that for a single electron |μS| = √3 μB, or approximately 1.73 Bohr magnetons. For my supercell, I have only one Fe, so, I expected to get magnetization greater than one (for Fe atom, there is 4 unpaired electron). But, I got 0.01 Bohr-magneton. Any help?

[Pw_forum] parallel version for Windows

input for a SMP system with 16 core. It was interesting and very simple. However, I have a question: Is it possible to use HPC tools to run the program through a windows cluster. What should I do? Regards David Foster Ph.D. Student of Chemistry

Re: [Pw_forum] Slab optimization with -24kbar stress!!!

Dear Serge Thank you for your help. I think the best judge for this issue is experimental data for adsorption process, as you noted. Thank you Nicola, Cyrille, and Serge for your helps. Regards David Foster Ph.D. Student of Chemistry On Fri, 12/5

Re: [Pw_forum] Slab optimization with -24kbar stress!!!

, as it was discussed in previous long discussion. If I do according to Nicola's advice, the stress eventually reduces, but the bottom layers positions will not be the bulk ones. Which one is correct? Serge, maybe in the links you have provided this issue has been addressed. I will read them. Regards David Foster

Re: [Pw_forum] Slab optimization with -24kbar stress!!!

second comment, I constructed the slab by using fully optimized conventional cell (with vc-relax command). I don't think their plane are very close. About your final comment, Do you mean I should change the atoms positions in the z-direction and repeat z-constrained vc-relax? Regards

Re: [Pw_forum] Slab optimization with -24kbar stress!!!

0.75000 0.1562436470 0 0 End final coordinates ===== Regards David Foster Ph.D. Student of Chemistry On Thu, 12/4/14, Paolo Giannozzi <paolo.gianno...@uniud.it>

[Pw_forum] Slab optimization with -24kbar stress!!!

zation . . == As you see final stress is -24.51 kbar ??!! As you know, for slab, we don't used "vc-relax", and only optimize ions positions. What should I do to reduce the stress on the slab? Regards David Foster Ph.D. Stud

[Pw_forum] About BFGS optimized structure

the input structure after doing vc-relax). Now, I need to change the primitive cell to its conventional. I used xcrysden and VESTA, but they only show the primitive structure. How can I change the QE output to its conventional cell. Regards David Foster Ph.D. Student of Chemistry

[Pw_forum] A "relax" input runs on CPU (pw.x) but not on CPU-GPU (pw-gpu.x)

automatically, users might get wrong results without any attention. How about a full SP GPU card for full DP code? Does code run on it? Regards David Foster Ph.D. Student of Chemistry On Sat, 6/21/14, Axel Kohlmeyer wrote: Subject: Re: [Pw_forum] A "

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

Dear Tone Thank you. It was very helpful. Regards David Foster Ph.D. Student of Chemistry On Wed, 5/28/14, Tone Kokalj wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly To: pw_forum at pwscf.org Date

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

] ibrav7 doesn't show the structure of BaNi2As2 correctly To: pw_forum at pwscf.org Date: Wednesday, May 28, 2014, 9:25 AM On Wed, 2014-05-28 at 08:51 -0700, David Foster wrote: > Dear Prof. Kokalj > Thank you very much for your kindness. I checked the positions that I gathered f

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

Dear Prof. Kokalj Thank you for your help. The problem is solved with your help. Thanks again. Regards David Foster Ph.D. Student of Chemistry On Wed, 5/28/14, Tone Kokalj wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show the structure

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

Dear Prof. Kokalj Please change .bin extensions to .cif to see the files. Regards David Foster Ph.D. Student of Chemistry On Tue, 5/27/14, Tone Kokalj wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

primitive_p1.cif are relative to primitive translational vectors. It will be appreciated if you help. PS: I generated nanotube (ibrav=12) by this method and everything is OK. If it is necessary, I can send it too. Thanks again, and sorry for delay. Regards David Foster Ph.D. Student of Chemistry

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

08:21 -0700, David Foster wrote: > Dear Tone and Giovanni > > thank you for your helps. So, how can I correct crystal positions by using v1, v2, and v3? My advice is the following: given the fact that ibrav>0 cases always depend on the definition of the hard-coded lattices a

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

Dear Tone and Giovanni thank you for your helps. So, how can I correct crystal positions by using v1, v2, and v3? Regards David Foster Ph.D. Student of Chemistry On Tue, 5/27/14, Giovanni Pizzi wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

Dear Tone and Giovanni thank you for your helps. So, how can I correct crystal positions by using v1, v2, and v3? Regards David Foster Ph.D. Student of Chemistry On Tue, 5/27/14, Giovanni Pizzi wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

Dear Tone and Giovanni thank you for your helps. So, how can I correct crystal positions by using v1, v2, and v3? Regards David Foster Ph.D. Student of Chemistry On Tue, 5/27/14, Giovanni Pizzi wrote: Subject: Re: [Pw_forum] ibrav7 doesn't show

[Pw_forum] ibrav7 doesn't show the structure of BaNi2As2 correctly

!! Any help will be appreciated. Then, I Regards David Foster Ph.D. Student of Chemistry -- next part -- A non-text attachment was scrubbed... Name: banias_ibrav7.in Type: application/octet-stream Size: 843 bytes Desc: not available Url : http://pwscf.org/pipermail

[Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110

Dear Prof. Giannozzi Thank you for your comments. I will correct the inputs according to your ideas. Regards David Foster Ph.D. Student of Chemistry On Wed, 4/23/14, Paolo Giannozzi wrote: Subject: Re: [Pw_forum] fluctuation in SCF energies

[Pw_forum] Fwd: au111 surface

Dear Raha Sorry, I only used Windows version, and didn't install on linux. Regards David Foster Ph.D. Student of Chemistry On Mon, 4/21/14, raha khalili wrote: Subject: Re: [Pw_forum] Fwd: au111 surface To: "PWSCF Forum" Date: Monday

[Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110

Thank you again Axel. It was very helpful for me. Regards David Foster Ph.D. Student of Chemistry On Mon, 4/21/14, Axel Kohlmeyer wrote: Subject: Re: [Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110 To: "PWSCF Forum&qu

[Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110

plane-wave methods? Why choosing spin-polarization causes that the energy fluctuate so much? If I compare these two calculations (one with spin-polarization and one without it), I should get the same energy. Is it right? Thanks again Any help will be appreciated. Regards David Foster Ph.D

[Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110

, three to four Pd atoms in the edge of cell seems to be missing Regards David Foster Ph.D. Student of Chemistry On Sun, 4/20/14, Yun Wang wrote: Subject: Re: [Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110 To: "PWSCF Forum&qu

[Pw_forum] Fwd: au111 surface

Dear Raha You can use Avogadro for constructing it. The code is free. In addition, you can search the web to find its cif file and use it in Avogadro, if you don't want to do it by hand. Regards David Foster Ph.D. Student of Chemistry On Sat, 4

[Pw_forum] fluctuation in SCF energies of CO adsorbed on Pd110

for rapid convergence and solve the issue in fluctuation energy is appreciated. Regards David Foster Ph.D. Student of Chemistry -- next part -- A non-text attachment was scrubbed... Name: pd_333_co.in Type: application/octet-stream Size: 4488 bytes Desc: not available Url

[Pw_forum] supercell and k-point

for supercells. This subject confuse me. Is there any rule for this? Any help will be appreciated. Regards David Foster Ph.D. Student of Chemistry

[Pw_forum] metal optimization tricks and constraining in slab

Thank you Paolo and Axel I would appreciate it if anybody could guide me about my questions. Regards David Foster Ph.D. Student of Chemistry On Fri, 4/11/14, Paolo Giannozzi wrote: Subject: Re: [Pw_forum] metal optimization tricks

[Pw_forum] metal optimization tricks and constraining in slab

don't know how. I read input style help but confused. Thanks again Regards David Foster Ph.D. Student of Chemistry

[Pw_forum] metal optimization tricks and constraining in slab

ould fix two layers' coordination, but I don't know how. I read input style help but confused. Thanks again Regards David Foster Ph.D. Student of Chemistry

[Pw_forum] metal optimization tricks and constraining atomic position in a slab

ould fix two layers' coordination, but I don't know how. I read input style help but confused. Thanks again Regards David Foster Ph.D. Student of Chemistry

[Pw_forum] Error in a vc_relax calculation

Dear Users, I have relaxed a bulk of Pd with "calculation=relax", but I get error when I change it with "calculation=vc-relax". I added the card needed to the input. I have attached input and its output containing the error. It will be appreciated if anyone help. Regards

[Pw_forum] choosing k-point in slab calculations

near to the surface? PS: I have calculated band structure for the plane parallel to the surface but in the middle point of the vacuum (far from the surface). I expected that I didn't get any band graphs; however, I got some. Can anybody tell me why? Regards David Foster Ph.D. Student

[Pw_forum] ibrav for orthorhombic space group

Very thanks Regards David Foster Ph.D. Student of Chemistry On Fri, 1/10/14, xirainbow wrote: Subject: Re: [Pw_forum] ibrav for orthorhombic space group To: "PWSCF Forum" Date: Friday, January 10, 2014, 6:42 AM Dear Da

[Pw_forum] ibrav for orthorhombic space group

celldm(3)=c/a v1=(a/2,b/2,c/2), v2=(-a/2,b/2,c/2), v3=(-a/2,-b/2,c/2) === so, it is clear that ibrav for "P" is 8, for "I" is 11 (I am not sure), for "F" is 10. What about "C" and "A"? Regards David Foster Ph.D. Student of Chemistry

[Pw_forum] Error in converting CIF to QE by "cif2qe.sh"

output) 3- I think in rutile, we should have 6 atoms in cell, but lorenzo's output has 4 atoms without symbols. Regards David Foster Ph.D. Student of Chemistry On Wed, 1/8/14, Carlo Nervi wrote: Subject: Re: [Pw_forum] Error in converting CIF

[Pw_forum] Error in converting CIF to QE by "cif2qe.sh"

Thank you very much, Carlo. I delete the line The problem solved. Thank you very much. Regards David Foster Ph.D. Student of Chemistry On Wed, 1/8/14, Carlo Nervi wrote: Subject: Re: [Pw_forum] Error in converting CIF to QE by "cif2

[Pw_forum] Error in converting CIF to QE by "cif2qe.sh"

Dear Paolo Thank you for reply. I upgrade the file to 5th version. I installed gawk 4. Now, I recieve this error: Error in _Symmetry_equiv_pos_as_xyz. Number of fields !=3: [1]= [2]= [3]= D: Regards David Foster Ph.D. Student of Chemistry

[Pw_forum] Error in converting CIF to QE by "cif2qe.sh"

And I run as follows: ./cif2qe.sh rutile without .cif Regards David Foster Ph.D. Student of Chemistry On Tue, 1/7/14, Lorenzo Paulatto wrote: Subject: Re: [Pw_forum] Error in converting CIF to QE by "cif2qe.sh" To: "PWSC

[Pw_forum] Error in converting CIF to QE by "cif2qe.sh"

Dear Lorenzo Thank you for your reply. I used 5.0.2 version of QE. I didn't change anything. I will download new version and try. I work on Debian 7.0 which "mwak" has been installed on it. Do I need to install "gawk" on it. Regards David Foster Ph.D.

[Pw_forum] Error in converting CIF to QE by "cif2qe.sh"

,1/2-z 1/2+y,1/2-x,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,1/2-z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ti 0.0 0.0 0.0 O 0.30530 0.30530 0.0 anybody can help? Regards David Foster Ph.D. Student of Chemistry

[Pw_forum] 6 symmetry operators not found in MgCl2

Thanks Paolo. Does this subject (ignoring some symmetry operations) changes final energy. Regards David Foster Ph.D. Student of Chemistry On Mon, 12/23/13, Paolo Giannozzi wrote: Subject: Re: [Pw_forum] 6 symmetry operators not found in MgCl2

[Pw_forum] 6 symmetry operators not found in MgCl2

120, nr2=120,nr3=120 nr1s=60, nr2s=60, nr3s=60, but the problem exist. For Al2O3 I get 6+inversion=12 symmetry operator, while it has 36 symm. op. Regards David Foster Ph.D. Student of Chemistry

[Pw_forum] 6 symmetry operators not found in MgCl2

52196292 End final coordinates . . . . . =--= JOB DONE. =------= Regards David Foster Ph.D. Student of Chemistry

[Pw_forum] error in relaxation Fe supercell

Dear Giuseppe Very thanks Regards David Foster Ph.D. Student of Chemistry

[Pw_forum] error in relaxation Fe supercell

Dear Axel Very Thanks. Regards David Foster Ph.D. Student of Chemistry

[Pw_forum] error in relaxation Fe supercell

Hi all One more question: In which subroutine/module overlap of atoms are checked? Regards David Foster Ph.D. Student of Chemistry On Thu, 12/19/13, david wrote: Subject: [Pw_forum] error in relaxation Fe supercell To: pw_forum at pwscf.org

[Pw_forum] error in relaxation Fe supercell

! stopping ... Error in routine check_atoms (1): atoms # 1 and # 15 overlap! stopping ... Error in routine check_atoms (1): atoms # 1 and # 15 overlap! ... I have attached them. Regards David Foster Ph.D. Student

[Pw_forum] fermi energy

Hi I need help I have calculated Fermi energy of iron. It is near to 14 as one of espresso example. But recalculation with castep (material studio) give me near to zero. \ For metals what should be the Fermi energy, typically? Regards D. Foster Ph.D. Student of Chemistry