[Pw_forum] optimized Vanderbilt pseudos

Hello everybody, i have a question: I would like to youse optimized normconserving Vanderbilt pseudopotentials from the following webside : http://fpmd.ucdavis.edu/qso/potentials/ Do I have to be careful and  use a higher value for ecutrho like I

[Pw_forum] Problems with high ecutwfc for a C H As F S containing compound

Hi, I have the problem that I want to simulate an organic conductor. I'm looking for convergence of the total energy with respect to the ecutwfc. In the end I want to do optical investigations with the yambo program. As a criterion for convergence I decided to choose a total energy difference

[Pw_forum] ibrav = 13 monoclinic-base-centered unique axis

Hello,  I want to work on a salt with space group monoclinic-base centered. This means ibrav=13 in th input file. For simple monoclinic lattices there are two distinct possibilties to choose the unique axis (ibrav=12 or -12). Ibrav=13 obviously chooses the c-axis to be the unique one. Is

[Pw_forum] Problem with phonon dispersion: q2r no flfrc produced

 -Original message- From: Ludwig, Stephan <stephan.lud...@pi1.physik.uni-stuttgart.de> Sent: Thursday 13th August 2015 19:45 To: Forum, PWSCF (pw_forum@pwscf.org) <pw_forum@pwscf.org> Subject: q2r no flfrc produced Hi, I try to compute phonon dispersion and DOS. ph.x s

[Pw_forum] q2r no flfrc produced

Hi, I try to compute phonon dispersion and DOS. ph.x seems to work fine. When I continue with the q2r routine with the following input:    fildyn='BaFe2As2_20K.dyn',   zasr='simple',   flfrc ='BaFe2As2_20K101010.fc' / q2r < q2r.in > q2r.out I receive the following q2r.out-file:

Re: [Pw_forum] error: tcp_peer_recv_connect_ack

s much as 15 angstroms On Fri, Aug 7, 2015 at 1:34 PM, Ludwig, Stephan <stephan.lud...@pi1.physik.uni-stuttgart.de <mailto:stephan.lud...@pi1.physik.uni-stuttgart.de> > wrote: Hello, I'm using Quantum-Espresso on a cluster. With normconserving pseudopotentials. I don't have any problems.

[Pw_forum] error: tcp_peer_recv_connect_ack

Hello, I'm using Quantum-Espresso on a cluster. With normconserving pseudopotentials. I don't have any problems. With ultrasoft pseudos I also receive a result for ecutwfc=60 ecutrho=240 (I did it just for test purpuses). When I enlarge these parameters to more sensible values (ecutwfc=80,

Re: [Pw_forum] no scf started for huge system

15, at 16:42, Ludwig, Stephan <stephan.lud...@pi1.physik.uni-stuttgart.de <mailto:stephan.lud...@pi1.physik.uni-stuttgart.de> > wrote: Hi Stefano, thank you for your reply. This means a grest improvement to my understanding. To improve it further: Consider a given cell with a g

Re: [Pw_forum] no scf started for huge system

very small force and 0.5 kbar is a small pressure ( for normally stiff materials) for organic crystals you may need to reduce this.  Estimate how much this would change in terms of lattice parameter and adapt to it. stefano  (sent from my phone) On 10 Jul 2015, at 16:07, Ludwig, Stephan <ste

Re: [Pw_forum] no scf started for huge system

y 2015 16:24 To: PWSCF Forum <pw_forum@pwscf.org> Subject: Re: [Pw_forum] no scf started for huge system On Thu, Jul 9, 2015 at 9:28 AM, Ludwig, Stephan <stephan.lud...@pi1.physik.uni-stuttgart.de> wrote: > Hello, > > I would like to check convergency but my scf calculations

Re: [Pw_forum] no scf started for huge system

tty big (400 is extreme)...have you checked convergence? From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of Ludwig, Stephan [stephan.lud...@pi1.physik.uni-stuttgart.de] Sent: Thursday, July 09, 2015 11:48 AM To: PWSCF Forum Subject: Re: [Pw_f

Re: [Pw_forum] no scf started for huge system

scf.org] on behalf of Ludwig, Stephan [stephan.lud...@pi1.physik.uni-stuttgart.de] Sent: Thursday, July 09, 2015 11:48 AM To: PWSCF Forum Subject: Re: [Pw_forum] no scf started for huge system Hello, I tried found out that when I increase ecutwfc to 400 I receive an error message: Init

Re: [Pw_forum] no scf started for huge system

; Sent: Thursday 9th July 2015 13:37 To: PWSCF Forum <pw_forum@pwscf.org> Subject: Re: [Pw_forum] no scf started for huge system On Thu, Jul 9, 2015 at 12:38 PM, Ludwig, Stephan <stephan.lud...@pi1.physik.uni-stuttgart.de <mailto:stephan.lud...@pi1.physik.uni-stuttgart.de> > wrote:  

Re: [Pw_forum] no scf started for huge system

-Original message- From: Ludwig, Stephan <stephan.lud...@pi1.physik.uni-stuttgart.de> Sent: Thursday 9th July 2015 12:42 To: Forum, PWSCF (pw_forum@pwscf.org) <pw_forum@pwscf.org> Subject: [Pw_forum] no scf started for huge system Hello I try to do scf calculation for an organic s

[Pw_forum] no scf started for huge system

Hello I try to do scf calculation for an organic salt with 236 atoms in a unit cell. I'm working on a cluster using 45 procs for the calculation. Within the allowed time span (2 days) these procs do not even start the scf cycles. The last part of the output data is: Largest allocated

Re: [Pw_forum] phonon q2r problem

Thank you for your reply. I know that q2r is not parallel. I'm working on a cluster with a queuing-system and (MOAB). I defined to run on a single node with one proc and  yet I got the error-message. Does this mean I can't run q2r on clusters? Thanks and regards Stephan

[Pw_forum] phonon q2r problem

Hello, I want to calculate phonon dispersion and phonon DOS for BaFe2As2 I receive the folllowing error message when using the q2r executable: ... ... q=  -0.3000  0.49640224  0.12917893  q=   0.3000 -0.49640224 -0.12917893   reading force constants from file BaFe2As2_20K.dyn12  

Re: [Pw_forum] bands_FS.x : Fortran runtime error

the idea that solving computer-related problems is part of your work 2) add verbosity='high' to the namelist in band structure calculation On Wed, May 6, 2015 at 1:11 PM, Ludwig, Stephan <stephan.lud...@pi1.physik.uni-stuttgart.de <mailto:stephan.lud...@pi1.physik.uni-stuttgart.de

[Pw_forum] bands_FS.x : Fortran runtime error

Hello, I try to plot the Fermisurface of CaFe2As2 using the bands_FS.x routine. I follow example02 of the PP-examples. I receive the error message: At line 353 of file bands_FS.f90 (unit = 5, file = 'stdin') Fortran runtime error: Bad real number in item 1 of list input I'm not really

Re: [Pw_forum] uniform k-point grid with option 'automatic'??

quot;PW/tools/kpoints.x" to produce a uniform grid of k-points in the complete Brillouin Zone. P. On Fri, 2015-04-24 at 17:25 +0200, Ludwig, Stephan wrote: > > > > I have a question concerning the option 'automatic' for > k_p

[Pw_forum] uniform k-point grid with option 'automatic'??

 -Original message- From: Ludwig, Stephan <stephan.lud...@pi1.physik.uni-stuttgart.de> Sent: Friday 17th April 2015 14:52 To: pw_forum@pwscf.org Subject: uniform k-point grid with option 'automatic'?? Hi, I have a question concerning the option 'automatic' for k_poin

Re: [Pw_forum] pbe normconserving pseudopotentials for Fe

- From: Ludwig, Stephan <stephan.lud...@pi1.physik.uni-stuttgart.de> Sent: Friday 17th April 2015 11:28 To: PWSCF Forum <pw_forum@pwscf.org> Subject: Re: [Pw_forum] pbe normconserving pseudopotentials for Fe Hi Paolo thank you for your reply. I do not have problems with fractional

[Pw_forum] uniform k-point grid with option 'automatic'??

Hi, I have a question concerning the option 'automatic' for k_point card: In order to use the epsilon.x postprocessing tool I need a uniform k-point grid. In the manual for epsilon.x (http://web.mit.edu/espresso_v5.0.1/i386_linux26/espresso-5.0.1/PP/Doc/eps_man.pdf) it is said that the

Re: [Pw_forum] pbe normconserving pseudopotentials for Fe

c" to T if you do not plan to perform phonon calculations Paolo On Thu, 2015-04-16 at 15:00 +0200, Ludwig, Stephan wrote: > Hi Nicola, > > > > thank you very much with this pseudopotential the ecutwfc does > converge. > > > But I receive warnings in the out

[Pw_forum] organic salt MeDH-TTP

Hi, I try to simulate an organic salt called MeDH-TTP. There are 236 atoms in the unit cell. I test for convergency of the total energy with respect to the ecutwfc. Unfortunately it does not converge an with 8 procs it lasts several days for a single scf calculation Do I have too much atoms

Re: [Pw_forum] pbe normconserving pseudopotentials for Fe

.org nicola On 15/04/2015 13:58, Ludwig, Stephan wrote: > Hi, > > i want to do scf calculations on BaFe2As2. In order to find a suitable > ecutwwc I look for a convergency for > > the total energy with respect to the ecutwfc. > > Using an ultrasoft pseudopotential for iron

[Pw_forum] pbe normconserving pseudopotentials for Fe

Hi, i want to do scf calculations on BaFe2As2. In order to find a suitable ecutwwc I look for a convergency for the total energy with respect to the ecutwfc. Using an ultrasoft pseudopotential for iron (Fe.pbe-nd-rrkjus.UPF) I achieved convergency without problems. Unfortunately I whant

[Pw_forum] problem with fatbands

Hello, I try to plot fatbands. Therefore I try to use the steps proposed in espresso-5.1.1/PP/examples/example05 with my material CaFe2As2. After doing projwfc.x I receive a file similar to the file feo-af-proj.dat.up. My file is called CaFe2As2_50K.proj.dat (no spin state determined). Like

[Pw_forum] SPLIT WARNING in plotbands.x

Hello again, I receive an Error message using plotband.x: SPLINT WARNING: xfit(i) > xspline(nspline) 0.98669404 0.98669398 I receive this error about 30 times. Can any one explain what this means? Has it something to do with the option "no_overlap= .true.," I used in the bands.x input or

[Pw_forum] terahedra method for projwfc

Hello, I read that the tetrahedron method is not implemented for projwfc-calculations. What does this mean? I have done scf calculation with gaussian smearing and afterwards nscf calculations with tedrahedra ( wanted to calculate DOS). Now I whant to obtain the PDOS. When I do not specify

[Pw_forum] occupations=tedrahedra

Hello, I read it is suggested to use the option "occupations=tedrahedra" and "nosym=.true." in order to calculate DOS. Do I have to use these options just in the nscf-run or also in the scf-rund? And by the way I have difficulties to understand what these options mean. All I understand is

Re: [Pw_forum] jumps in bandstructure

nage to give the eigenvalue a correct value, such that also the plot with lines gives non jumps, if a sufficient number of k-points is included in the path. Giovanni On 11 Mar 2015, at 14:30, Ludwig, Stephan <stephan.lud...@pi1.physik.uni-stuttgart.de <mailto:stephan.lud...@pi1.physi