[Pw_forum] "Inconsistent nr1, nr2, nr3 read" during e-ph coupling calculation
On Feb 23, 2012, at 4:06 , ?? wrote: > When I calculate the e-ph coupling constant with matdyn.x, I happen > to meet an error: > > from readfG : error # 1 > inconsistent nr1, nr2, nr3 read it works for me (on the development version) 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] phonon lifetimes
Dear users, I'm computing the anharmonic scattering time for bulk Silicon. While pw and ph work as expected, d3 crashes. It seems there is some missing parameter. Is "fild0rho" necessary? Below are the scripts. Any help is greatly appreciated. Thanks, Giuseppe *si.pw.in:* ibrav=2, celldm(1)=10.20, nat=2, ntyp=1, ecutwfc =16.0 / conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES Si 28.0855 Si.vbc.UPF ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS 10 0.125 0.125 0.125 1.00 0.125 0.125 0.375 3.00 0.125 0.125 0.625 3.00 0.125 0.125 0.875 3.00 0.125 0.375 0.375 3.00 0.125 0.375 0.625 6.00 0.125 0.375 0.875 6.00 0.125 0.625 0.625 3.00 0.375 0.375 0.375 1.00 0.375 0.375 0.625 3.00 *si.ph.in:* phonons of Si tr2_ph=1.0d-14, ldisp=.true., nq1=4, nq2=4, nq3=4 amass(1)=28.0855, amass(2)=28.0855, prefix='PH', outdir='tmp/', fildyn='si.dyn', fildrho = 'si.drho', / *si.d3.in:* anharm at the X-point prefix = 'PH', fildrho = 'si.din', amass(1) = 28.0855, amass(2) = 28.0855, outdir = 'tmp/', fildyn = 'si.anh', / -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120223/554b2de0/attachment.htm
[Pw_forum] regarding stress in pw.x output file
A norm conserving Nitrogen pseudo-potential is likely to require much more that 28 Ry. have you studied the convergence of your calculated energy and stress with respect to cutoff and k-point sampling ? Stefano de Gironcoli On 02/23/2012 07:41 PM, bramha pandey wrote: > Dear all QE users and developers.. > > I want to calculate the property of system at T=0 K and at P=0 kbar at > starting of my pw.x run. > But at the end of run, i obtained force=0 but stress p =-832.77 kbar. > I am afraid of this stress value. my input file is given below. > > > calculation = 'scf' , > restart_mode = 'from_scratch' , >outdir = '.' , >pseudo_dir = './' , >prefix = 'aln' , > tstress = .true. , > tprnfor = .true. , > / > > ibrav = 2, > celldm(1) = 8.285, > nat = 2, > ntyp = 2, > ecutwfc = 28 , > / > > conv_thr = 1.0d-8 , > mixing_beta = 0.7 , > / > ATOMIC_SPECIES > Al 26.98000 Al.pz-vbc.UPF > N 14.01000 N.pz-vbc.UPF > ATOMIC_POSITIONS alat > Al 0.00.00.0 > N 0.250000.250000.25000 > K_POINTS automatic >4 4 4 0 0 0 > > Any type of help is highly appreciated. > > > > > > ___ > 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/20120223/90d2/attachment.htm
[Pw_forum] POPULATION OF CHARGE
in the output of projwfc.x, Lowdin Charge -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-02-23 20:06:56,"bhabya sahoo" wrote: can espresso give the population of charge in in each orbital? b d sahoo reserch scolar mumbai -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120223/e72caf4f/attachment.htm
[Pw_forum] phonon calculation problem
Dear PWscf users and developers, The frequency calculation is very time-consuming. I read one paper, for example, isocynide molecule, they only calculated partial vibrational spectra instead of full one. Because the difference between frequencies from this two ways is marginal. When isocynide adsorbed on Au(111) surface, the vibration of surface is not considered because gold has quite large atomic mass compared with that of first row atoms. What I want to know is how to calculated particle frequency by fix the position of the surface atoms. I tried ?nat_todo? in *.ph.in, but frequency doesnot show is the out file. Is there someone know how to do particle frequency Thank you Best Regards, Takai -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120223/d371afba/attachment.htm
[Pw_forum] POPULATION OF CHARGE
can espresso give the population of charge in in each orbital? b d sahoo reserch scolar mumbai -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120223/5179064e/attachment.htm
[Pw_forum] units of psi in e-ph coupling matrix element
Dr. Paolo, Sorry to bother you again on this. I am familiar with the equation (1) in that file. However, it is still not clear to me how does 'g' has the units of energy (eV or Ry). Is the wave function psi considered unitless ? Thanks Ajit
[Pw_forum] POPULATION OF CHARGE
You can use the projwfc program to project Kohn-Sham wavefunction on an atom-centered basis set, and to calculate Lowdin charges, total and for different angular-momentum channels. This information is contained into the standard output. projwfc produces also a lot of other files. Maybe the population of each orbital is contained in one/some of the files... HTH Giuseppe Giuseppe Mattioli ISM-CNR Italy Quoting bhabya sahoo : > can espresso give the population of charge in in each orbital? > > > > > > > > > > > > b d sahoo > > reserch scolar > > > mumbai >
[Pw_forum] about PWCOND
Dear Alex: Following the pwcond examples in QE-4.3.2, I calculated the complex bands for 1D aluminum wire and I got the band.re and band.im output files. Because k_x,k_y = 0 is given in input file, so the first column in band.re is the real k_z. But for the first column in band.im, I cannot understand what is the meaning. Any clue? best wishes, Yun-Peng From: Alex Smogunov Sent: Wednesday, February 22, 2012 9:45 PM To: Yunpeng Wang Cc: Forum PWSCF ; alexander.smogunov at cea.fr Subject: Re: [Pw_forum] about PWCOND Dear Yun-Peng. Le 21 f?vrier 2012 14:46, Yunpeng Wang a ?crit : PWscf authors and users: I want to find answers to the following questions about PWCOND because I am new PWCOND user. 1. Does nonequilibrium Greens function employed in PWCOND? PWCOND does not use NEGFs it calculates directly the scattering states in real space. Or, the effective potential in scattering region is self-consistently obtained or from the effective potential from scattering region SCF calculation? It should be run after PW calculations, so it uses the SCF potential of the leads and the scattering region at equilibrium. It is therefore zero bias approach, no finite voltage is implemented yet. best regards, Alexander In my opinion, effective potential is not self-consistently obtained. 2. Is PWCOND applicable to finite-voltage case? In my opinion, it can not. best wishes, Yun-Peng ___ 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/20120223/4e358cd3/attachment.htm
[Pw_forum] "Inconsistent nr1, nr2, nr3 read" during e-ph coupling calculation
Dear all,
When I calculate the e-ph coupling constant with matdyn.x, I happen to meet an
error:
%%
from readfG : error # 1
inconsistent nr1, nr2, nr3 read
%%
I'v found that it is the mx /=nrx,(x=1,2,3) in the file matdyn.f90. But I still
do not know how to do with the problem.
My input files:
pb.scf.fit.in(scf and a2f with dense grid)
calculation='scf'
restart_mode='from_scratch',
prefix='pb',
pseudo_dir = './',
outdir=./trat/',
tstress=.true.
/
ibrav= 2, celldm(1) =9.02, nat= 1, ntyp= 1,
ecutwfc =40.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
la2F = .true.,
/
mixing_beta = 0.7
/
ATOMIC_SPECIES
Pb 207.2 Pb.pz-bhs.UPF
ATOMIC_POSITIONS
Pb 0.00 0.00 0.00
K_POINTS {automatic}
32 32 32 0 0 0
-
pb.scf.in(ordinary scf)
calculation='scf'
restart_mode='from_scratch',
prefix='pb',
pseudo_dir = './',
outdir='./trat/'
tstress=.true.
/
ibrav= 2, celldm(1) =9.02, nat= 1, ntyp= 1,
ecutwfc =40.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
/
mixing_beta = 0.7
/
ATOMIC_SPECIES
Pb 207.2 Pb.pz-bhs.UPF
ATOMIC_POSITIONS
Pb 0.00 0.00 0.00
K_POINTS {automatic}
16 16 16 0 0 0
---
pb.elph.in(el-ph calculation)
prefix='pb',
fildvscf='pbdv',
amass(1)=207.2,
outdir='./trat/',
fildyn='pb.dyn',
elph=.true.,
trans=.true.,
ldisp=.true.
nq1=8, nq2=8, nq3=8
/
--
---
PH.D. candidate Peng Tao
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone +86-024-83978751
---
[Pw_forum] ZB ZnO vs WZ ZnO at HSE level
Hi It seems to me that: 1. You are using cubic cell of Zinc-blende structure so you should use ibrav=1. 2. You are using LDA PP with hse, which is dangerous. I think PBE PP would be more suitable, but more importantly 3. The last time I checked, NLCC doesn't work correctly with hybrids. It might be a good idea for somebody to add a warning for this. Regards, Hannu-Pekka Komsa University of Helsinki > 2) ZB-ZnO > system > ibrav= 2, celldm(1) =8.447075169 > nat= 8, ntyp= 2, force_symmorphic=.true., nspin=2, tot_magnetization=0, > ecutwfc =80., nbnd = 50, > input_dft='hse', nqx1=2, nqx2=2, nqx3=2, > x_gamma_extrapolation = .TRUE. > / > electrons > diagonalization='david' > mixing_mode = 'plain' > mixing_beta = 0.7 > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Zn 65.38 Zn_pz-2_nlcc.cpi.UPF > O 15.9994 O.pz-mt.UPF > ATOMIC_POSITIONS (crystal) > Zn0.0 0.0 0.0 > Zn0.0 0.5 0.5 > Zn0.5 0.0 0.5 > Zn0.5 0.5 0.0 > O 0.25000 0.25000 0.25000 > O 0.25000 0.75000 0.75000 > O 0.75000 0.75000 0.25000 > O 0.75000 0.25000 0.75000 > K_POINTS automatic > 8 8 8 0 0 0 > > For this one I get (!!) > > highest occupied, lowest unoccupied level (ev):36.4937 31.9513 (!!!) > total energy =-200.32746186 Ry
[Pw_forum] How to appear name of special points on the band structure graph?
Dear everybody! I calculate scf and bands for TiO2 rutile, and use plotband.x to plot band structute of rutile. However, in the band structure graph, the name of special points as G, X, Z, A, ... disappears. How to appear the name of special points on the band structure graph? Thank you very much! -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120223/b9fd03ff/attachment-0001.htm
[Pw_forum] R: Re: ZB ZnO vs WZ ZnO at HSE level
Dear Stefano,thanksit should be this the key It is Ibrav=1 (SC) fixes the problem. Thanks a lot! G Messaggio originale Da: degironc at sissa.it Data: 23/02/2012 9.13 A: "giacsport at libero.it" Ogg: Re: [Pw_forum] ZB ZnO vs WZ ZnO at HSE level with ibrav=2 (fcc) the ZB should have 2 atoms in the unit cell... have you tried to visualize your cell with some graphical tool? stefano On 02/23/2012 02:26 AM, giacsport at libero.it wrote: Dear All, I have a doubt I am not able to fix by myself. I am doing an "scf" spin polarized calculation for both the ZB and the WZ form of ZnO, at HSE level, with the development version of PWscf. For what regard the pseudo of Zn, I am using one with 2e only in the valence (PRB 81, 125207 (2010)). What I notice is that the DeltaE between the two systems is huge (4.4 Ry), with a macroscopic error on the bandgap of ZB-ZnO. Can this only be ascribed to the small number of electrons in the valence? I here report the two input files for both systems. I moreover think that the downsampling of the Fock exchange operator (q) can not be so much influent. But maybe I am wrong Thanks in advance for any hint you may give me. Best, Giacomo- Giacomo Giorgi Department of Chemical System Engineering, School of Engineering, The University of Tokyo 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan E-mail: giacomo at tcl.t.u-tokyo.ac.jp 1) WZ-ZnO amp;SYSTEM ibrav= 4, celldm(1) =6.140475627, celldm(3)=1.6014648858250753985351141749246, nat= 4, ntyp= 2, ecutwfc =80.0, nbnd = 20,force_symmorphic=.true., nspin=2, tot_magnetization=0, input_dft='hse', nqx1 = 2, nqx2 = 2, nqx3 = 1, x_gamma_extrapolation = .TRUE. / amp;ELECTRONS diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Zn 65.409 Zn_pz-2_nlcc.cpi.UPF O 15.999 O.pz-mt.UPF ATOMIC_POSITIONS (crystal) Zn0.3 0.7 0.0 Zn0.7 0.3 0.5 O 0.3 0.7 0.38210 O 0.7 0.3 0.88210 K_POINTS (automatic) 8 8 6 0 0 0 for this one I get (and it seems a reasonable result, at least from the gap) highest occupied, lowest unoccupied level (ev): 1.43205.2338 total energy =-110.48522966 Ry 2) ZB-ZnO amp;system ibrav= 2, celldm(1) =8.447075169 nat= 8, ntyp= 2, force_symmorphic=.true., nspin=2, tot_magnetization=0, ecutwfc =80., nbnd = 50, input_dft='hse', nqx1=2, nqx2=2, nqx3=2, x_gamma_extrapolation = .TRUE. / amp;electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Zn 65.38 Zn_pz-2_nlcc.cpi.UPF O 15.9994 O.pz-mt.UPF ATOMIC_POSITIONS (crystal) Zn0.0 0.0 0.0 Zn0.0 0.5 0.5 Zn0.5 0.0 0.5 Zn0.5 0.5 0.0 O 0.25000 0.25000 0.25000 O 0.25000 0.75000 0.75000 O 0.75000 0.75000 0.25000 O 0.75000 0.25000 0.75000 K_POINTS automatic 8 8 8 0 0 0 For this one I get (!!) highest occupied, lowest unoccupied level (ev):36.4937 31.9513 (!!!) total energy =-200.32746186 Ry ___ 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/20120223/3a4482f7/attachment.htm
[Pw_forum] ZB ZnO vs WZ ZnO at HSE level
On Thu, 2012-02-23 at 02:26 +0100, giacsport at libero.it wrote: > For this one I get (!!) > > highest occupied, lowest unoccupied level (ev):36.4937 31.9513 > (!!!) have you tried with conventional DFT first? P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] short consultation about pseudopotentials
On Wed, 2012-02-22 at 16:27 -0600, stepan wrote: > Since all of them are for PBE functional and ultrasoft > they seems to be compatible, but I am not sure about > the nonlinear core correction of Si.pbe-n-van.UPF. all pseudopotentials and paw sets are "compatible". Some specialized calculations may not be implemented in all cases, though. Also note the following: the CP code uses for nonlinear core corections the same real-space approach as for the augmentation functions. As a consequence the "box grid" (nr1b, nr2b, nr3b) has to be chosen big enough to accommodate all these quantities. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] ZB ZnO vs WZ ZnO at HSE level
Dear All, I have a doubt I am not able to fix by myself. I am doing an "scf" spin polarized calculation for both the ZB and the WZ form of ZnO, at HSE level, with the development version of PWscf. For what regard the pseudo of Zn, I am using one with 2e only in the valence (PRB 81, 125207 (2010)). What I notice is that the DeltaE between the two systems is huge (4.4 Ry), with a macroscopic error on the bandgap of ZB-ZnO. Can this only be ascribed to the small number of electrons in the valence? I here report the two input files for both systems. I moreover think that the downsampling of the Fock exchange operator (q) can not be so much influent. But maybe I am wrong Thanks in advance for any hint you may give me. Best, Giacomo- Giacomo Giorgi Department of Chemical System Engineering, School of Engineering, The University of Tokyo 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan E-mail: giacomo at tcl.t.u-tokyo.ac.jp 1) WZ-ZnO SYSTEM ibrav= 4, celldm(1) =6.140475627, celldm(3)=1.6014648858250753985351141749246, nat= 4, ntyp= 2, ecutwfc =80.0, nbnd = 20,force_symmorphic=.true., nspin=2, tot_magnetization=0, input_dft='hse', nqx1 = 2, nqx2 = 2, nqx3 = 1, x_gamma_extrapolation = .TRUE. / ELECTRONS diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Zn 65.409 Zn_pz-2_nlcc.cpi.UPF O 15.999 O.pz-mt.UPF ATOMIC_POSITIONS (crystal) Zn0.3 0.7 0.0 Zn0.7 0.3 0.5 O 0.3 0.7 0.38210 O 0.7 0.3 0.88210 K_POINTS (automatic) 8 8 6 0 0 0 for this one I get (and it seems a reasonable result, at least from the gap) highest occupied, lowest unoccupied level (ev): 1.43205.2338 total energy =-110.48522966 Ry 2) ZB-ZnO system ibrav= 2, celldm(1) =8.447075169 nat= 8, ntyp= 2, force_symmorphic=.true., nspin=2, tot_magnetization=0, ecutwfc =80., nbnd = 50, input_dft='hse', nqx1=2, nqx2=2, nqx3=2, x_gamma_extrapolation = .TRUE. / electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Zn 65.38 Zn_pz-2_nlcc.cpi.UPF O 15.9994 O.pz-mt.UPF ATOMIC_POSITIONS (crystal) Zn0.0 0.0 0.0 Zn0.0 0.5 0.5 Zn0.5 0.0 0.5 Zn0.5 0.5 0.0 O 0.25000 0.25000 0.25000 O 0.25000 0.75000 0.75000 O 0.75000 0.75000 0.25000 O 0.75000 0.25000 0.75000 K_POINTS automatic 8 8 8 0 0 0 For this one I get (!!) highest occupied, lowest unoccupied level (ev):36.4937 31.9513 (!!!) total energy =-200.32746186 Ry -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120223/36a26f43/attachment.htm
