[Pw_forum] convergence of Phonon
Dear all I am doing phonon calculation of a magnetic system, have not included any magnetic interaction on it. I am calculating phonon at 2x2x2 mesh (6 q points). I got the phonon frequency +ve at 5 q point while at one q point it is negative. I have check this with 24 x24x24 k point and with very high ecut and observed this particular phonon mode doesn't converge with k point while rest is converged. is it because of not taking in to account the magnetic part or something else. -- Mayank BHABHA ATOMIC RESEARCH CENTER MUMBAI, INDIA Office: ?022-25595606 Home: 9920397437 / 9869834437
[Pw_forum] Pd pseudopotential
In data 08 agosto 2011 alle ore 23:15:43, Christopher Heard ha scritto: > Both will slow me down a lot, and I'd rather not have to. > Does anyone know, firstly if indeed I will have to do these magnetic > calculations, and secondly, why d9s1 should be more stable than closed > shell? Dear Chriss, the reference configuration used to generate a good-quality pseudopotential have no influence on its behaviour when used in a bulk system. On the other hand, if the pseudo is low quality it should not be used at all. best regards -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
[Pw_forum] convergence of Phonon
I think you can try to reduce the alpha_mix(1), 0.7 by default, for a better convergency~ P.S.: This suggestion was original from by Prof. Isaev, and it works well in a lot of cases. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-08-09 15:24:17,"mayank gupta" wrote: >Dear all > > >I am doing phonon calculation of a magnetic system, have not included >any magnetic interaction on it. I am calculating phonon at 2x2x2 mesh >(6 q points). I got the phonon frequency +ve at 5 q point while at >one q point it is negative. I have check this with 24 x24x24 k point >and with very high ecut and observed this particular phonon mode >doesn't converge with k point while rest is converged. is it because >of not taking in to account the magnetic part or something else. > > > >-- >Mayank > >BHABHA ATOMIC RESEARCH CENTER >MUMBAI, INDIA >Office: 022-25595606 >Home: 9920397437 / 9869834437 >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110809/f25e0307/attachment.htm
[Pw_forum] Run example error in qe-gipaw
On Mon, 8 Aug 2011 12:39:01 +0200 Layla Martin-Samos wrote: > Dear Pengju, I just try qe-gipaw example without finding any problem. > One of the thing that could give some difficulties is the fact that > the out dir is set to /tmp/ceresoli. Maybe you could try to change > outdir to something else. > > bests regards > > Layla Thanks for your reply. I have contact to Mr. Ceresoli, and now I know the reason is I use gfortran compiler. I Change gfortran to ifort, there is no error. Mr. Ceresoli say it is a bug of gfortran. Pengju
[Pw_forum] convergence of Phonon
it may depend on a Kohn anomaly (which are particularly sensitive to k-point sampling) SB On Aug 9, 2011, at 9:24 AM, mayank gupta wrote: > Dear all > > > I am doing phonon calculation of a magnetic system, have not included > any magnetic interaction on it. I am calculating phonon at 2x2x2 mesh > (6 q points). I got the phonon frequency +ve at 5 q point while at > one q point it is negative. I have check this with 24 x24x24 k point > and with very high ecut and observed this particular phonon mode > doesn't converge with k point while rest is converged. is it because > of not taking in to account the magnetic part or something else. > > > > -- > Mayank > > BHABHA ATOMIC RESEARCH CENTER > MUMBAI, INDIA > Office: 022-25595606 > Home: 9920397437 / 9869834437 > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110809/0112875e/attachment.htm
[Pw_forum] Co Pseudopotential
Really not surprising... I've performed some calculations on Co-phthalocyanine, that is, a Co(II) ion "dressed" by an organic molecule (odd number of electrons, S=1/2 on cobalt), in contact with a Pb surface (even number of electrons). A charge transfer of one electron from the Co atom to the Pb slab quenches the Co magnetic moment to S=0, as also measured by spin-polarized STM. As Heather and Jia say, it may be very important to know if some charge transfer process between your "undressed" (:-)) Co atom and your (metal?) slab takes place. It should depend on the relative positions of the Co electronic levels with respect to the metal Fermi energy (enough k points...?). You may check this also by using the pp.x code in order to subtract the Co and slab charge density to the total (Co+slab) charge density, thus obtaining an .xsf charge density plot you can look at with xcrysden. Beyond GGA methods (GGA+U on the 3d shell of Co?) may be also useful, if you are able to calculate/estimate a meaningful value for the Hubbard U. HTH. Without looking at your real system it is unlikely we can advice you more than this, I suppose... Giuseppe Giuseppe Mattioli ISM-CNR Italy Quoting jia chen : > Hi, > > If I understand you correctly, there is electron transfer between the > surface and the Co atom which makes the spin polarization of Co atom to be > 1. Not very surprising to me. > > On Mon, Aug 8, 2011 at 7:16 PM, Izaak Williamson > wrote: > >> Thank you Heather and Jia for your replies. For a single Co atom, I do get >> the total magnetization of 3 but when Co is on a surface, its spin >> polarization comes out to be 2, which is S=1. The all-electron calculations >> were also done using pbe functional and on the same surface and with the >> same coverage of Co. >> >> Heather, what do you mean by locally? I do calculate the spin polarization >> from pdos. The whole system does have an even number of electrons but why >> does it result in S=1? Any explanation would be appreciated. >> >> >> -- >> Izaak Williamson >> Research Assistant >> Physics Department >> Boise State University >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > > -- > Jia Chen >
[Pw_forum] Compilation QE4.3.1 under Cygwin (gcc, g++4.6.1)
Hi everyone,
I know that in fact it isn't QE , but gfortran compiler problem, but
maybe there is a simple solution how to avoid it for the time being.
I am trying to compile PW (QE4.3.1) under Cygwin (gcc, g++4.6.1).
The config passed succesfully.
And make pw gives the following error:
Below is also the last line of compilation script:
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW3 -I../include
-I../iotk/src -I../Modules -I. -c realus.f90
realus.f90: In function 'augmentation_qq':
realus.f90:3004:0: error: insn does not satisfy its constraints:
(insn 373 372 237 13 (set (reg/v/f:SI 10 st(2) [orig:281 op ] [281])
(mem/c:SI (plus:SI (reg/f:SI 7 sp)
(const_int 36 [0x24])) [0 S4 A32])) realus.f90:2939 50
{*movsi_internal}
(nil))
realus.f90:3004:0: internal compiler error: in reload_cse_simpl
postreload.c:403
Please submit a full bug report,
with preprocessed source if appropriate.
See for instructions.
make[1]: *** [realus.o] Error 1
make[1]: Leaving directory `/cygdrive/c/cygwin/espresso-4.3/PW'
make: *** [pw] Error 2
Best Regards and
Thanks in advance for any suggestion
Beata Paluchowska
Institute of Atomic Energy,
?wierk-Otwock
Poland.
[Pw_forum] Slow calculation of (5, 5) CNT transmission and complex bands.
Dr. Sclaizero and all, Thanks for your reply. It really gave me a clue.However, about the k points, I still have some problem. (1) I heard that to calculate bandstructure, one need to use more than 20 k points to get a reliable result, that's why I was looking for more k points. I did only use the three high symmetry k points in the nscf calculation, but the final result seems to be too simple to be true. I attached them for you to have a look. (2) In the conductance example for Al, I see they used 50 k points to get a bandstructure, and I was wondering how did they get them? I can only find at most 10 high symmetry points for Al. Do we need the same amount/scale of K point ? If so, how? k points in the al.nscf.in: K_POINTS 50 0.00 0.00 0. 0. 0.00 0.00 0.00721538 0.00721538 0.00 0.00 0.01443075 0.01443075 0.00 0.00 0.02164613 0.02164613 0.00 0.00 0.02886150 0.02886150 0.00 0.00 0.03607688 0.03607688 0.00 0.00 0.04329225 0.04329225 0.00 0.00 0.05050763 0.05050763 0.00 0.00 0.05772300 0.05772300 0.00 0.00 0.06493838 0.06493838 0.00 0.00 0.07215375 0.07215375 0.00 0.00 0.07936913 0.07936913 0.00 0.00 0.08658450 0.08658450 0.00 0.00 0.09379988 0.09379988 0.00 0.00 0.10101525 0.10101525 0.00 0.00 0.10823063 0.10823063 0.00 0.00 0.11544601 0.11544601 0.00 0.00 0.12266138 0.12266138 0.00 0.00 0.12987676 0.12987676 0.00 0.00 0.13709213 0.13709213 0.00 0.00 0.14430751 0.14430751 0.00 0.00 0.15152288 0.15152288 0.00 0.00 0.15873826 0.15873826 0.00 0.00 0.16595363 0.16595363 0.00 0.00 0.17316901 0.17316901 0.00 0.00 0.18038438 0.18038438 0.00 0.00 0.18759976 0.18759976 0.00 0.00 0.19481513 0.19481513 0.00 0.00 0.20203051 0.20203051 0.00 0.00 0.20924588 0.20924588 0.00 0.00 0.21646126 0.21646126 0.00 0.00 0.22367663 0.22367663 0.00 0.00 0.23089201 0.23089201 0.00 0.00 0.23810739 0.23810739 0.00 0.00 0.24532276 0.24532276 0.00 0.00 0.25253814 0.25253814 0.00 0.00 0.25975351 0.25975351 0.00 0.00 0.26696889 0.26696889 0.00 0.00 0.27418426 0.27418426 0.00 0.00 0.28139964 0.28139964 0.00 0.00 0.28861501 0.28861501 0.00 0.00 0.29583039 0.29583039 0.00 0.00 0.30304576 0.30304576 0.00 0.00 0.31026114 0.31026114 0.00 0.00 0.31747651 0.31747651 0.00 0.00 0.32469189 0.32469189 0.00 0.00 0.33190726 0.33190726 0.00 0.00 0.33912264 0.33912264 0.00 0.00 0.34633802 0.34633802 0.00 0.00 0.35355339 0.35355339 Thanks for your patience. Best regards. Chengyu Yang MMAE,University of Central Florida > > > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110809/5c2e9858/attachment-0001.htm -- next part -- A non-text attachment was scrubbed... Name: 55bands1.ps Type: application/postscript Size: 3107 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110809/5c2e9858/attachment-0002.ps -- next part -- A non-text attachment was scrubbed... Name: 55bands3.ps Type: application/postscript Size: 3107 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110809/5c2e9858/attachment-0003.ps
[Pw_forum] (no subject)
Dear all, i'm trying to plot bandstracture. i do 'scf', 'nscf', 'bands' and ./bands.x . now i have 2 diffrent Fermi Energy in 'scf' and 'nscf'. i don't know to use which of them in plotbands calculation now. Fermi Energy in 'scf' out or Fermi Energy in 'nscf' out. ? Mahdi Faghih nasiri MSC, Guilan University, Rasht, Iran. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110809/12730658/attachment.htm
[Pw_forum] Slow calculation of (5, 5) CNT transmission and complex bands.
Dear Chengyu Yang, (1) the number of k-points you need to use in order to get a nice band structure plot depends obviously on the details of the geometry (in particular, on the size of the BZ, which is related to the size of the unit cell, and on the number and "flatness" of the bands, to resolve correctly the band crossings) and also on the lenght of your path, obviously. Your band structure doesn't tell much to me, since I've never computed CNTs so far, but you could easily check your results with the available literature. (2) Which example are you speaking of? Your questions look obscure to me. Please try to be more clear and explain exactly what you are refering to (bulk Al or Al wire? conductance, complex band structure, or standard electronic structure calculation? Where are those 50 k-points? I can't find them...) HTH Gabriele SclaUzero PS: there is no need to send also a duplicate message to my email address since I'm (obviously) subscribed to this mailing list and I can get your posts through the list Il giorno 09/ago/2011, alle ore 17.37, chengyu yang ha scritto: > Dr. Sclaizero and all, > Thanks for your reply. It really gave me a clue.However, about the k > points, I still have some problem. > (1) I heard that to calculate bandstructure, one need to use more than > 20 k points to get a reliable result, that's why I was looking for more k > points. I did only use the three high symmetry k points in the nscf > calculation, but the final result seems to be too simple to be true. I > attached them for you to have a look. > (2) In the conductance example for Al, I see they used 50 k points to > get a bandstructure, and I was wondering how did they get them? I can only > find at most 10 high symmetry points for Al. Do we need the same amount/scale > of K point ? If so, how? > > k points in the al.nscf.in: > > K_POINTS > 50 > 0.00 0.00 0. 0. > 0.00 0.00 0.00721538 0.00721538 > 0.00 0.00 0.01443075 0.01443075 > 0.00 0.00 0.02164613 0.02164613 > 0.00 0.00 0.02886150 0.02886150 > 0.00 0.00 0.03607688 0.03607688 > 0.00 0.00 0.04329225 0.04329225 > 0.00 0.00 0.05050763 0.05050763 > 0.00 0.00 0.05772300 0.05772300 > 0.00 0.00 0.06493838 0.06493838 > 0.00 0.00 0.07215375 0.07215375 > 0.00 0.00 0.07936913 0.07936913 > 0.00 0.00 0.08658450 0.08658450 > 0.00 0.00 0.09379988 0.09379988 > 0.00 0.00 0.10101525 0.10101525 > 0.00 0.00 0.10823063 0.10823063 > 0.00 0.00 0.11544601 0.11544601 > 0.00 0.00 0.12266138 0.12266138 > 0.00 0.00 0.12987676 0.12987676 > 0.00 0.00 0.13709213 0.13709213 > 0.00 0.00 0.14430751 0.14430751 > 0.00 0.00 0.15152288 0.15152288 > 0.00 0.00 0.15873826 0.15873826 > 0.00 0.00 0.16595363 0.16595363 > 0.00 0.00 0.17316901 0.17316901 > 0.00 0.00 0.18038438 0.18038438 > 0.00 0.00 0.18759976 0.18759976 > 0.00 0.00 0.19481513 0.19481513 > 0.00 0.00 0.20203051 0.20203051 > 0.00 0.00 0.20924588 0.20924588 > 0.00 0.00 0.21646126 0.21646126 > 0.00 0.00 0.22367663 0.22367663 > 0.00 0.00 0.23089201 0.23089201 > 0.00 0.00 0.23810739 0.23810739 > 0.00 0.00 0.24532276 0.24532276 > 0.00 0.00 0.25253814 0.25253814 > 0.00 0.00 0.25975351 0.25975351 > 0.00 0.00 0.26696889 0.26696889 > 0.00 0.00 0.27418426 0.27418426 > 0.00 0.00 0.28139964 0.28139964 > 0.00 0.00 0.28861501 0.28861501 > 0.00 0.00 0.29583039 0.29583039 > 0.00 0.00 0.30304576 0.30304576 > 0.00 0.00 0.31026114 0.31026114 > 0.00 0.00 0.31747651 0.31747651 > 0.00 0.00 0.32469189 0.32469189 > 0.00 0.00 0.33190726 0.33190726 > 0.00 0.00 0.33912264 0.33912264 > 0.00 0.00 0.34633802 0.34633802 > 0.00 0.00 0.35355339 0.35355339 > > > Thanks for your patience. > > Best regards. > > Chengyu Yang > MMAE,University of Central Florida > > > > > <55bands1.ps><55bands3.ps>___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/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://www.democritos.it/pipermail/pw_forum/attachments/20110809/df24bd96/attachment.htm
[Pw_forum] Slow calculation of (5, 5) CNT transmission and complex bands.
Dear Dr. Sclaizero and all, The example is from the example 1 ,in the *Complex band structures and ballistic conductance* in the hands-on tutorial of quantum espresso, and it's about the bandstructure of bulk Al along the 001 direction. I am now pasting the input script for the nscf calculation here, at the end you would see the 50 K points: al.nscf.in &control calculation='nscf' restart_mode='from_scratch', pseudo_dir = '$PSEUDO_DIR', outdir='$TMP_DIR' prefix='al' / &system ibrav = 6, celldm(1) =5.3, celldm(3) =1.414, nat= 2, ntyp= 1, ecutwfc = 15.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.01 / &electrons conv_thr = 1.0e-8 mixing_beta = 0.7 / ATOMIC_SPECIES Al 26.98 Al.vbc.UPF ATOMIC_POSITIONS Al 0. 0. 0.0 Al 0.5 0.5 0.707 K_POINTS 50 0.00 0.00 0. 0. 0.00 0.00 0.00721538 0.00721538 0.00 0.00 0.01443075 0.01443075 0.00 0.00 0.02164613 0.02164613 0.00 0.00 0.02886150 0.02886150 0.00 0.00 0.03607688 0.03607688 0.00 0.00 0.04329225 0.04329225 0.00 0.00 0.05050763 0.05050763 0.00 0.00 0.05772300 0.05772300 0.00 0.00 0.06493838 0.06493838 0.00 0.00 0.07215375 0.07215375 0.00 0.00 0.07936913 0.07936913 0.00 0.00 0.08658450 0.08658450 0.00 0.00 0.09379988 0.09379988 0.00 0.00 0.10101525 0.10101525 0.00 0.00 0.10823063 0.10823063 0.00 0.00 0.11544601 0.11544601 0.00 0.00 0.12266138 0.12266138 0.00 0.00 0.12987676 0.12987676 0.00 0.00 0.13709213 0.13709213 0.00 0.00 0.14430751 0.14430751 0.00 0.00 0.15152288 0.15152288 0.00 0.00 0.15873826 0.15873826 0.00 0.00 0.16595363 0.16595363 0.00 0.00 0.17316901 0.17316901 0.00 0.00 0.18038438 0.18038438 0.00 0.00 0.18759976 0.18759976 0.00 0.00 0.19481513 0.19481513 0.00 0.00 0.20203051 0.20203051 0.00 0.00 0.20924588 0.20924588 0.00 0.00 0.21646126 0.21646126 0.00 0.00 0.22367663 0.22367663 0.00 0.00 0.23089201 0.23089201 0.00 0.00 0.23810739 0.23810739 0.00 0.00 0.24532276 0.24532276 0.00 0.00 0.25253814 0.25253814 0.00 0.00 0.25975351 0.25975351 0.00 0.00 0.26696889 0.26696889 0.00 0.00 0.27418426 0.27418426 0.00 0.00 0.28139964 0.28139964 0.00 0.00 0.28861501 0.28861501 0.00 0.00 0.29583039 0.29583039 0.00 0.00 0.30304576 0.30304576 0.00 0.00 0.31026114 0.31026114 0.00 0.00 0.31747651 0.31747651 0.00 0.00 0.32469189 0.32469189 0.00 0.00 0.33190726 0.33190726 0.00 0.00 0.33912264 0.33912264 0.00 0.00 0.34633802 0.34633802 0.00 0.00 0.35355339 0.35355339 Thank you! Best regards. Chengyu Yang MMAE, University of Central Florida -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110809/1fc1c1b9/attachment-0001.htm
[Pw_forum] Fermi Energy
Dear all, i'm trying to plot bandstracture. i do 'scf', 'nscf', 'bands' and ./bands.x . now i have 2 diffrent Fermi Energy in 'scf' and 'nscf'. i don't know to use which of them in plotbands calculation now. Fermi Energy in 'scf' out or Fermi Energy in 'nscf' out. ? Mahdi Faghih nasiri MSC, Guilan University, Rasht, Iran. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110809/ca17f2ab/attachment.htm
[Pw_forum] Fermi Energy
Use the Fermi energy in scf. Chengyu MMAE,University of Central Florida US -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110809/855b9088/attachment.htm
