[Pw_forum] problen to run q2r.x code.
Dear QE Users.. good evening. i got a problem when running the q2r.x code for obtaing the IFC file. I am using QE-4.3.2 on ubantu 11.10 of 32 bits the error is shown file /home/espresso-4.2/phcal/si/ dyn.G0 not found reading grid info from input but i have a file of dyn.G not dyn.G0. I have also look in q2r.f90 file. >>>> nr1,nr2,nr3: dimensions of the FFT grid formed by the q-point grid ! nfile : number of files containing C(q_n), n=1,nfile ! followed by nfile cards: ! filin : name of file containing C(q_n) ! The name and order of files is not important as long as q=0 is the first<<<< I am unable to exploit the meaning of above statement due to my new entrance in QE. Thanks in advanced for your valuable time and suggestions. -- Thanks and Regards Bramha Prasad Pandey Assistant Professor (Electronics and Communication Engg) GLA Group of Institutions, Mathura. Ph. No. 08954143009 email id pandey.bramha at gmail.com bpglaitm at yahoo.co.in -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120126/c1662595/attachment.htm
[Pw_forum] Mysterious Matdyn Message(s)
On Thu, Jan 26, 2012 at 8:19 PM, W2AGZ wrote: > To Matdyn Users: > > > > I?m trying to trace back some matdyn.x messages I?ve not seen before.? They > start with: > > > > Message from routine matdyn: > > Z* not found in file SNx.fc, TO-LO splitting at q=0 will be absent! > > ?? ??A direction for q was not specified:TO-LO splitting will be absent > > > > This I do understand, both the origin and the physics, and the messages > originate from a > > call to routine infomsg. > > > > However, this is followed by a long list of (several hundred) lines of > format: > > Max |d(i,j)-d*(j,i)| =? 0.014209 > > Max |d(i,j)-d*(j,i)|/|d(i,j)|:? 39.5291% > > Max |d(i,j)-d*(j,i)| =? 0.014209 > > Max |d(i,j)-d*(j,i)|/|d(i,j)|:? 37.8906% > > Max |d(i,j)-d*(j,i)| =? 0.014209 > > Max |d(i,j)-d*(j,i)|/|d(i,j)|:? 34.1814% > > > > I am unable to trace this output to source code within matdyn.f90, nor to > various modules linked > > by the USE command.? In fact, the infomsg subroutine is contained within > module error_handler, which > > doesn?t seem to be linked (at least directly) to matdyn. > > > > I suspect the above are error messages related (possibly) to > representation/symmetry inconsistencies, but > > can anyone tell me their origin in the PWSCF code first? [akohlmey at fermi espresso]$ find ./ -name \*.f90 -print | xargs grep -n 'Max |d' ./espresso/PHonon/PH/rigid.f90:272: if ( diff > 1.d-6 ) write (6,'(5x,"Max |d(i,j)-d*(j,i)| = ",f9.6,/,5x, & ./espresso/PHonon/PH/rigid.f90:273: & "Max |d(i,j)-d*(j,i)|/|d(i,j)|: ",f8.4,"%")') diff, difrel*100 is this what you are looking for? axel. > > > > Thanks, -Paul > > > > Paul Grant, W2AGZ Technologies, JPL/CalTech Staff Associate > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com ?http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
[Pw_forum] Mysterious Matdyn Message(s)
To Matdyn Users: I'm trying to trace back some matdyn.x messages I've not seen before. They start with: Message from routine matdyn: Z* not found in file SNx.fc, TO-LO splitting at q=0 will be absent! A direction for q was not specified:TO-LO splitting will be absent This I do understand, both the origin and the physics, and the messages originate from a call to routine infomsg. However, this is followed by a long list of (several hundred) lines of format: Max |d(i,j)-d*(j,i)| = 0.014209 Max |d(i,j)-d*(j,i)|/|d(i,j)|: 39.5291% Max |d(i,j)-d*(j,i)| = 0.014209 Max |d(i,j)-d*(j,i)|/|d(i,j)|: 37.8906% Max |d(i,j)-d*(j,i)| = 0.014209 Max |d(i,j)-d*(j,i)|/|d(i,j)|: 34.1814% I am unable to trace this output to source code within matdyn.f90, nor to various modules linked by the USE command. In fact, the infomsg subroutine is contained within module error_handler, which doesn't seem to be linked (at least directly) to matdyn. I suspect the above are error messages related (possibly) to representation/symmetry inconsistencies, but can anyone tell me their origin in the PWSCF code first? Thanks, -Paul Paul Grant, W2AGZ Technologies, JPL/CalTech Staff Associate -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120126/4c06f638/attachment-0001.htm
[Pw_forum] (no subject)
Dear Giacomo, you are trying to make an EXX calculation did you compile addig by hand in the make.sys file (DFLAGS and FDFLAGS) the -DEXX flag? bests Layla 2012/1/26 giacsport at libero.it > Dear All, > I have installed the 4.3.2 version of pwscf on the CINECA sp6 > machine. The compilation was successful. > Now I am trying to make some benchmark calculations with some pseudos I > previously used and well tested. > As far as I launch the job whose input you find below, I get the "usual" > error > message regarding the namelist error, i.e. > > > Program PWSCF v.4.3.2 starts on 26Jan2012 at 11:22:14 > > Parallel version (MPI), running on 8 processors > R & G space division: proc/pool =8 > > Current dimensions of program PWSCF are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 4 > Max angular momentum in pseudopotentials (lmaxx) = 3 > Waiting for input... > Reading input from stdin > > > > %% > from read_namelists : error #88 > reading namelist system > > > %% > > stopping ... > > > Now, I find it quite strange, because exactly same input and pseudos gave > no > error message in a local cluster (Intel Xeon machine). > Can you help me? > Thanks! > > Giacomo > > > > > &CONTROL >calculation = "relax" >pseudo_dir = './' >outdir='./', >restart_mode="from_scratch", >prefix='ZnO_WZ', >tprnfor = .true., >tstress = .true., >wf_collect=.true., > / > &SYSTEM >ibrav= 4, celldm(1) =6.13821, celldm(3)=1.6023951, nat= 4, ntyp= 2, >ecutwfc =105.0, nbnd = 100, >input_dft='hse', nqx1 = 3, nqx2 = 3, nqx3 = 2, >x_gamma_extrapolation = .TRUE. > / > &ELECTRONS >diagonalization='david' >mixing_mode = 'plain' >mixing_beta = 0.7 >conv_thr = 1.0d-8 > / > &IONS >ion_dynamics='bfgs' > / > ATOMIC_SPECIES > Zn 65.38 Zn_pz-12.cpi.UPF > O 15.9994 O.pz-mt.UPF > ATOMIC_POSITIONS (crystal) > Zn 0.9357051.621010. > Zn 1.87141 0. 2.5938 > O0.9357051.621011.98114 > O1.87141 0. 4.57494 > K_POINTS (automatic) > 9 9 6 0 0 0 > > > > -- > 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 > > > ___ > 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/20120126/16bc6e0f/attachment.htm
[Pw_forum] (no subject)
so always do wwith primitive ok i am doing that but in many completed system it requires a mind full thorough of crystal structere/or xcrysteden like software On Thu, Jan 26, 2012 at 11:43 AM, bhabya sahoo wrote: > is there any space group iimplimentation in espresso? > if no how to handel that problem > > > > > > > > > > > > > > > > > SAHU > MUMBAI > > ___ > 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/20120126/4440e737/attachment.htm
[Pw_forum] doubt on TDDFPT output
Hi,
I am rather confused with the TDDFPT output. In the turbo_spectrum run I
pretend to obtain the polarizabilty \alpha_{33}, and I set the input as
&lr_input
prefix='cnt_21',
outdir='./temp',
itermax=1
itermax0=4000
extrapolation="osc"
epsil=0.0073495
units=1
start=0.d0
end=5.0d0
increment=0.01d0
start=0.0d0
ipol=3
verbosity=1
In the output I get references only to the direction 1, as seen below
Program TDDFPT_PP v.4.3.1 starts on 11Jan2012 at 12: 6:32
.
Parallel version (MPI), running on56 processors
R & G space division: proc/pool = 56
Reading 1 Lanczos steps for direction 1
3500 steps will be considered
.
Polarization direction:1
Static dipole polarizability Tensor:
chi_1_1= 0.523359728355224E+03 + i0.000E+00
I check that the chi_1_1 values in the output are different the results
when I set ipol=3. Is it a bug of the output or is somehing different to
the \alpha_{33} that I want to obtain ?
Thanks
--
Eduardo Menendez Proupin
Departamento de Qu?mica Fisica Aplicada
Facultad de Ciencias
Universidad Aut?noma de Madrid
28049 Madrid, Spain
Phone: +34 91 497 6706
On leave from: Departamento de Fisica, Facultad de Ciencias, Universidad de
Chile URL: http://fisica.ciencias.uchile.cl/~emenendez
"*Padece, espera y trabaja para gentes que nunca conocer? y que a su vez
padecer?n, esperar?n y trabajar?n para otros, que tampoco ser?n felices,
pues el hombre ans?a siempre una felicidad situada m?s all? de la porci?n
que le es otorgada. Pero la grandeza del hombre est? precisamente en querer
mejorar lo que es. En imponerse Tareas. En el Reino de los Cielos no hay
grandeza que conquistar, puesto que all? todo es jerarqu?a establecida,
inc?gnita despejada, existir sin t?rmino, imposibilidad de sacrificio,
reposo y deleite. Por ello, agobiado de penas y de Tareas, hermoso dentro
de su miseria, capaz de amar en medio de las plagas, el hombre puede hallar
su grandeza, su m?xima medida en el Reino de este Mundo*".
Alejo Carpentier, El reino de este mundo, (1949).
Translate from spanish here
http://translate.google.com/?hl=&ie=UTF-8&text=&sl=es&tl=en
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[Pw_forum] from read_namelists : error # 88
Excuse me, I forgot to add a title to the email G >Messaggio originale >Da: giacsport at libero.it >Data: 26/01/2012 11.43 >A: >Ogg: > >Dear All, > I have installed the 4.3.2 version of pwscf on the CINECA sp6 >machine. The compilation was successful. >Now I am trying to make some benchmark calculations with some pseudos I >previously used and well tested. >As far as I launch the job whose input you find below, I get the "usual" error >message regarding the namelist error, i.e. > > > Program PWSCF v.4.3.2 starts on 26Jan2012 at 11:22:14 > > Parallel version (MPI), running on 8 processors > R & G space division: proc/pool =8 > > Current dimensions of program PWSCF are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 4 > Max angular momentum in pseudopotentials (lmaxx) = 3 > Waiting for input... > Reading input from stdin > > >%% > from read_namelists : error #88 > reading namelist system > >%% > > stopping ... > > >Now, I find it quite strange, because exactly same input and pseudos gave no >error message in a local cluster (Intel Xeon machine). >Can you help me? >Thanks! > >Giacomo > > > > >&CONTROL >calculation = "relax" >pseudo_dir = './' >outdir='./', >restart_mode="from_scratch", >prefix='ZnO_WZ', >tprnfor = .true., >tstress = .true., >wf_collect=.true., >/ >&SYSTEM >ibrav= 4, celldm(1) =6.13821, celldm(3)=1.6023951, nat= 4, ntyp= 2, >ecutwfc =105.0, nbnd = 100, >input_dft='hse', nqx1 = 3, nqx2 = 3, nqx3 = 2, >x_gamma_extrapolation = .TRUE. >/ >&ELECTRONS >diagonalization='david' >mixing_mode = 'plain' >mixing_beta = 0.7 >conv_thr = 1.0d-8 >/ >&IONS >ion_dynamics='bfgs' >/ >ATOMIC_SPECIES > Zn 65.38 Zn_pz-12.cpi.UPF > O 15.9994 O.pz-mt.UPF >ATOMIC_POSITIONS (crystal) >Zn 0.9357051.621010. >Zn 1.87141 0. 2.5938 >O0.9357051.621011.98114 >O1.87141 0. 4.57494 >K_POINTS (automatic) >9 9 6 0 0 0 > > > >-- >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 > >
[Pw_forum] (no subject)
Dear All, I have installed the 4.3.2 version of pwscf on the CINECA sp6 machine. The compilation was successful. Now I am trying to make some benchmark calculations with some pseudos I previously used and well tested. As far as I launch the job whose input you find below, I get the "usual" error message regarding the namelist error, i.e. Program PWSCF v.4.3.2 starts on 26Jan2012 at 11:22:14 Parallel version (MPI), running on 8 processors R & G space division: proc/pool =8 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 4 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from stdin %% from read_namelists : error #88 reading namelist system %% stopping ... Now, I find it quite strange, because exactly same input and pseudos gave no error message in a local cluster (Intel Xeon machine). Can you help me? Thanks! Giacomo &CONTROL calculation = "relax" pseudo_dir = './' outdir='./', restart_mode="from_scratch", prefix='ZnO_WZ', tprnfor = .true., tstress = .true., wf_collect=.true., / &SYSTEM ibrav= 4, celldm(1) =6.13821, celldm(3)=1.6023951, nat= 4, ntyp= 2, ecutwfc =105.0, nbnd = 100, input_dft='hse', nqx1 = 3, nqx2 = 3, nqx3 = 2, x_gamma_extrapolation = .TRUE. / &ELECTRONS diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / &IONS ion_dynamics='bfgs' / ATOMIC_SPECIES Zn 65.38 Zn_pz-12.cpi.UPF O 15.9994 O.pz-mt.UPF ATOMIC_POSITIONS (crystal) Zn 0.9357051.621010. Zn 1.87141 0. 2.5938 O0.9357051.621011.98114 O1.87141 0. 4.57494 K_POINTS (automatic) 9 9 6 0 0 0 -- 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
[Pw_forum] (no subject)
is there any space group iimplimentation in espresso? if no how to handel that problem SAHU MUMBAI -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120126/a24c50b3/attachment.htm
[Pw_forum] Fwd: error in relaxation
-- Forwarded message -- From: bhabya sahoo Date: Wed, Jan 25, 2012 at 10:26 PM Subject: Fwd: error in relaxation To: pw_forum-request at pwscf.org -- Forwarded message -- From: bhabya sahoo Date: Wed, Jan 25, 2012 at 6:14 PM Subject: error in relaxation To: PWSCF Forum i want to use vc-relax in p6/3mmc phase of ptal2 but at end the error looks like this 2445 !total energy =-228.56236722 Ry 2446 Harris-Foulkes estimate =-228.56236722 Ry 2447 estimated scf accuracy< 8.1E-09 Ry 2448 2449 The total energy is the sum of the following terms: 2450 2451 one-electron contribution = 14.22118625 Ry 2452 hartree contribution = 21.19884711 Ry 2453 xc contribution =-137.66928250 Ry 2454 ewald contribution=-126.31282800 Ry 2455 smearing contrib. (-TS) = -0.00029008 Ry 2456 2457 convergence has been achieved in 7 iterations 2458 2459 Forces acting on atoms (Ry/au): 2460 2461 atom 1 type 2 force = 0.0. 0. 2462 atom 2 type 1 force = 0.0. 0. 2463 atom 3 type 2 force = 0.0. 0. 2464 atom 4 type 2 force = 0.0. 0. 2465 atom 5 type 1 force = 0.0. 0. 2466 atom 6 type 2 force = 0.0. 0. 2467 2468 Total force = 0.00 Total SCF correction = 0.00 2469 2470 2471 entering subroutine stress ... 2472 2473 total stress (Ry/bohr**3) (kbar) P=0.13 24740.0208 0. 0. 0.31 0.00 0.00 24750. 0.0208 0. 0.00 0.31 0.00 24760. 0. -0.0142 0.00 0.00 -0.21 2477 2480 (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00) 2481 2482 End of BFGS Geometry Optimization 2483 2484 Final enthalpy =-228.5623672168 Ry 2485 Begin final coordinates 2486 new unit-cell volume =616.53001 a.u.^3 (91.36032 Ang^3 ) 2487 2488 CELL_PARAMETERS (alat= 8.07405095) 24891.021263439 0.0 0.0 2490 -0.510631719 0.884440082 0.0 24910.0 0.0 1.296801680 2492 2493 ATOMIC_POSITIONS (crystal) 2494 al 0.0 0.0 0.0 2495 pt 0.3 0.7 0.25000 2496 al 0.3 0.7 0.75000 2497 al 0.0 0.0 0.5 2498 pt 0.7 0.3 0.75000 2499 al 0.7 0.3 0.25000 2500 End final coordinates 2501 2502 2503 2504 A final scf calculation at the relaxed structure. 2505 2506 The G-vectors are recalculated. 2507 2508Stick Mesh 2509-- 2510nst = 2795, nstw = 313, nsts = 1135 2511n.st n.stw n.stsn.gn.gw n.gs 2512min2795 3131135 1527596087 38757 2513max2795 3131135 1527596087 38757 25142795 3131135 1527596087 38757 2515 2516 2517 %% 2518 from sym_rho_init_shell : error # 3 2519 SAHOO B RESERCH SCHOLAR MUMBAI -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120126/310b420a/attachment.htm
[Pw_forum] Fwd: xsf to pwscf input
Forwarding... (@#!^$%&**?... but it's just my opinion) Inizio messaggio inoltrato: > Da: Gabriele Sclauzero > Data: 26 gennaio 2012 10.16.53 GMT+01.00 > A: Payam Norouzzadeh > Oggetto: Re: [Pw_forum] xsf to pwscf input > > Hello Payam, > > there is something doing that in the PWTK program by Tone Kokalj, see > http://pwtk.qe-forge.org/ and search for XSF in the webpage. > You could search the corresponding code in the script files (should be under > pwtk/src/pwi.tcl, see http://qe-forge.org/scm/browser.php?group_id=29) > and adapt it to your needs. > > HTH > > > GS > > P.S: please sign including your affiliation too, thanks > > Il giorno 26/gen/2012, alle ore 01.54, Payam Norouzzadeh ha scritto: > >> Hello QE users >> Is there any way,software,.. to convert xsf file formats(readable by >> Xcrysden) to input file for PWSCF( just crystal structure and atom >> coordinates)? >> Best regards,Payam Norouzzadeh >> ___ >> 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 > > > > > > > ? 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/20120126/5bb094be/attachment.htm
[Pw_forum] Input file of graphene
Dear All, I am a new user of QE. I want to calculate the electronic structure of graphene . So I need the input file of graphene.(Hints: scf ,nscf, bands,dos calculation). Please send me & help me.? Regards, Md. Rahen Badsha (Raihan) A? post graduate thesis student, Rajshahi University, Bangladesh. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120126/d9490dde/attachment-0001.htm
[Pw_forum] errors during calculation of thermal properties of ZnO using QHA
. ? ?0. ? ?0.?1100.00 ? ?0. ? ?0. ? ?0. ? ?0.?1200.00 ? ?0. ? ?0. ? ?0. ? ?0.?1300.00 ? ?0. ? ?0. ? ?0. ? ?0.?1400.00 ? ?0. ? ?0. ? ?0. ? ?0.?1500.00 ? ?0. ? ?0. ? ?0. ? ?0.?1600.00 ? ?0. ? ?0. ? ?0. ? ?0.?1700.00 ? ?0. ? ?0. ? ?0. ? ?0.?1800.00 ? ?0. ? ?0. ? ?0. ? ?0.?1900.00 ? ?0. ? ?0. ? ?0. ? ?0.?2000.00 ? ?0. ? ?0. ? ?0. ? ?0.?2100.00 ? ?0. ? ?0. ? ?0. ? ?0.?2200.00 ? ?0. ? ?0. ? ?0. ? ?0.?2300.00 ? ?0. ? ?0. ? ?0. ? ?0.?2400.00 ? ?0. ? ?0. ? ?0. ? ?0.?2500.00 ? ?0. ? ?0. ? ?0. ? ?0.?2600.00 ? ?0. ? ?0. ? ?0. ? ?0.?2700.00 ? ?0. ? ?0. ? ?0. ? ?0.?2800.00 ? ?0. ? ?0. ? ?0. ? ?0.?2900.00 ? ?0. ? ?0. ? ?0. ? ?0.?3000.00 ? ?0. ? ?0. ? ?0. ? ?0.Phonon DOS and Quasiharmonic calculations have finished.Now you can analyse these data using Gnuplot or xmgrace Muhammad Zafar PhD Scholar Department of Physics The Islamia University of Bahawalpur,Pakistan -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120126/23b2d4f8/attachment.htm
