Hi Derek, Of course I have it taken from the XS example pseudo files, I used it first on the diamondh case (I just duplicate and adapted the data files) Best Alain
Le 16 mars 11 ? 16:41, Derek Stewart a ?crit : > Hi Alain, > > A quick question on your problem with the Ch atom. Did you have the > corresponding pseudopotential, "Ch_PBE_TM_2pj.UPF" in the pseudo > directory? > > Best regards, > > Derek > > > > ################################ > Derek Stewart, Ph. D. > Senior Research Associate > ** New Webpage ** > http://sites.google.com/site/dft4nano/ > 250 Duffield Hall > Cornell Nanoscale Facility (CNF) > Ithaca, NY 14853 > stewart (at) cnf.cornell.edu > (607) 255-2856 > > > > On 3/16/2011 11:22 AM, Alain Allouche wrote: >> Dear Espressionists, >> I tried to run the diamond example in espresso-4.2-examples/examples/ >> XSpectra_example and it works fine using espresso-4.2. Threfore I >> duplicated the diamond files to make the calculation on graphite and >> the input looks like: >> >> &control >> calculation='scf' >> restart_mode='from_scratch', >> ! restart_mode='restart', >> ! pseudo_dir = '/Users/allouche/pseudo_espresso/' >> ! pseudo_dir = '/homegpfs/rech/ams/rams001/pseudo_espresso/' >> pseudo_dir = '/home/allouche/pseudo_espresso' >> prefix='graphite' >> / >> &system >> ibrav = 4 >> a =9.880, >> b =9.880, >> c =20.0000 >> cosab = 0.0 >> cosac = 0.0 >> cosbc = -0.5 >> nat= 64 >> ntyp= 2, >> ecutwfc=40. >> tot_charge=+1.0, >> degauss=0.001 >> nspin = 1 >> london=.true. >> / >> &electrons >> mixing_beta = 0.3, >> startingwfc = 'file' >> / >> ATOMIC_SPECIES >> C 12 C_PBE_TM_2pj.UPF >> Ch 12 Ch_PBE_TM_2pj.UPF >> ATOMIC_POSITIONS crystal >> Ch 0.166589 0.083384 0.827761 >> C 0.249912 0.250043 0.827591 >> C 0.333380 0.166614 0.665253 >> C 0.250046 0.249946 0.665282 >> C 0.166590 0.333382 0.827797 >> C 0.249927 0.500060 0.827753 >> C 0.333381 0.416617 0.665261 >> C 0.250049 0.499953 0.665288 >> C 0.166617 0.583430 0.827809 >> C 0.249925 0.750054 0.827751 >> C 0.333382 0.666616 0.665260 >> C 0.250048 0.749950 0.665286 >> C 0.166616 0.833367 0.827787 >> C 0.249927 0.000045 0.827690 >> C 0.333384 0.916617 0.665257 >> C 0.250048 0.999946 0.665282 >> C 0.416586 0.083370 0.827522 >> C 0.499907 0.250007 0.827142 >> C 0.583384 0.166614 0.665248 >> C 0.500045 0.249945 0.665274 >> C 0.416562 0.333369 0.827235 >> C 0.499907 0.500070 0.827236 >> C 0.583381 0.416619 0.665246 >> C 0.500048 0.499951 0.665283 >> C 0.416589 0.583393 0.827627 >> C 0.499919 0.750051 0.827751 >> C 0.583381 0.666616 0.665259 >> C 0.500046 0.749950 0.665287 >> C 0.416552 0.833366 0.827806 >> C 0.499916 0.000042 0.827678 >> C 0.583386 0.916617 0.665253 >> C 0.500047 0.999947 0.665279 >> C 0.666599 0.083383 0.827729 >> C 0.749937 0.250040 0.827505 >> C 0.833385 0.166614 0.665243 >> C 0.750051 0.249946 0.665273 >> C 0.666613 0.333368 0.827149 >> C 0.749971 0.500070 0.827145 >> C 0.833384 0.416616 0.665248 >> C 0.750053 0.499953 0.665273 >> C 0.666611 0.583417 0.827236 >> C 0.749935 0.750067 0.827591 >> C 0.833383 0.666618 0.665251 >> C 0.750054 0.749954 0.665279 >> C 0.666599 0.833390 0.827795 >> C 0.749964 0.000070 0.827829 >> C 0.833383 0.916619 0.665245 >> C 0.750052 0.999950 0.665271 >> C 0.916596 0.083383 0.827854 >> C 0.999910 0.250017 0.827831 >> C 0.083378 0.166616 0.665246 >> C 0.000049 0.249946 0.665273 >> C 0.916598 0.333382 0.827732 >> C 0.999937 0.500062 0.827682 >> C 0.083381 0.416612 0.665255 >> C 0.000052 0.499951 0.665280 >> C 0.916611 0.583397 0.827525 >> C 0.999932 0.750051 0.827692 >> C 0.083381 0.666615 0.665256 >> C 0.000052 0.749950 0.665280 >> C 0.916597 0.833392 0.827762 >> C 0.999909 0.000071 0.827828 >> C 0.083381 0.916617 0.665250 >> C 0.000050 0.999949 0.665269 >> K_POINTS Automatic >> 6 6 1 0 0 0 >> >> FIRST PROBLEM: expresso-4.2 and 4.1 do not like atom Ch (they did for >> diamond): >> >> This program is part of the open-source Quantum ESPRESSO suite >> for quantum simulation of materials; please cite >> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 >> (2009); >> URL http://www.quantum-espresso.org";, >> in publications or presentations arising from this work. More >> details at >> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO >> >> Parallel version (MPI), running on 40 processors >> K-points division: npool = 20 >> R& G space division: proc/pool = 2 >> >> Current dimensions of program PWSCF are: >> Max number of different atomic species (ntypx) = 10 >> Max number of k-points (npk) = 40000 >> Max angular momentum in pseudopotentials (lmaxx) = 3 >> Waiting for input... >> Atom Ch not found >> rank 0 in job 1 node07_41087 caused collective abort of all ranks >> exit status of rank 0: killed by signal 9 >> >> >> Only espresso-4.0.4 did like !!! so I tried it on diamond (for >> checking) and then on graphite again, it works >> >> SECOND PROBLEM: >> The data for XSpectra: >> &input_xspectra >> calculation='fermi_level', >> prefix='graphite', >> xread_wf=.true., >> xiabs=1 >> / >> &plot >> / >> &pseudos >> filecore='C.wfc', >> / >> &cut_occ >> / >> 6 6 1 0 0 0 >> >> >> The result: >> >> >> Program XSPECTRA v.4.2.1 starts on 16Mar2011 at 15:52:46 >> >> This program is part of the open-source Quantum ESPRESSO suite >> for quantum simulation of materials; please acknowledge >> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 >> (2009); >> URL http://www.quantum-espresso.org";, >> in publications or presentations arising from this work. More >> details at >> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO >> >> Parallel version (MPI), running on 40 processors >> R& G space division: proc/pool = 40 >> bef >> >> Planes per process (thick) : nr3 = 160 npp = 4 ncplane = >> 6400 >> >> Proc/ planes cols G planes cols G columns G >> Pool (dense grid) (smooth grid) (wavefct grid) >> 1 4 96 9750 4 96 9750 26 1358 >> 2 4 96 9750 4 96 9750 26 1356 >> 3 4 96 9750 4 96 9750 26 1356 >> 4 4 96 9750 4 96 9750 26 1356 >> 5 4 96 9750 4 96 9750 26 1356 >> 6 4 96 9750 4 96 9750 26 1356 >> 7 4 96 9748 4 96 9748 26 1356 >> 8 4 96 9748 4 96 9748 26 1352 >> 9 4 96 9750 4 96 9750 25 1347 >> 10 4 96 9750 4 96 9750 26 1356 >> 11 4 96 9750 4 96 9750 26 1356 >> 12 4 96 9750 4 96 9750 26 1356 >> 13 4 96 9750 4 96 9750 26 1356 >> 14 4 97 9753 4 97 9753 26 1356 >> 15 4 97 9753 4 97 9753 26 1356 >> 16 4 96 9748 4 96 9748 26 1350 >> 17 4 96 9748 4 96 9748 26 1350 >> 18 4 96 9748 4 96 9748 26 1350 >> 19 4 96 9748 4 96 9748 26 1350 >> 20 4 96 9748 4 96 9748 26 1350 >> 21 4 96 9748 4 96 9748 26 1350 >> 22 4 96 9748 4 96 9748 26 1350 >> 23 4 96 9748 4 96 9748 26 1350 >> 24 4 96 9748 4 96 9748 26 1350 >> 25 4 96 9748 4 96 9748 26 1350 >> 26 4 97 9751 4 97 9751 26 1350 >> 27 4 97 9751 4 97 9751 26 1358 >> 28 4 97 9751 4 97 9751 26 1358 >> 29 4 97 9751 4 97 9751 26 1358 >> 30 4 97 9751 4 97 9751 26 1356 >> 31 4 97 9751 4 97 9751 26 1356 >> 32 4 97 9751 4 97 9751 26 1356 >> 33 4 97 9751 4 97 9751 26 1356 >> 34 4 97 9751 4 97 9751 26 1356 >> 35 4 97 9751 4 97 9751 26 1356 >> 36 4 97 9751 4 97 9751 26 1356 >> 37 4 96 9748 4 96 9748 26 1356 >> 38 4 96 9748 4 96 9748 26 1356 >> 39 4 96 9748 4 96 9748 26 1356 >> 40 4 96 9748 4 96 9748 26 1356 >> tot 160 3853 389985 160 3853 389985 1039 54169 >> >> af >> >> Approx. ram memory needed per proc in MB = 1.482000000000000E-003 >> >> k-points : nkstot= 20 >> -------------- Crystal Structure ------------ >> celldm(1:6) >> 18.67049419 1.00000000 2.02429150 >> 0.00000000 0.00000000 0.00000000 >> direct lattice vectors >> 1.00000000 -0.50000000 0.00000000 >> 0.00000000 0.86602540 0.00000000 >> 0.00000000 0.00000000 2.02429150 >> reciprocal lattice vectors >> 1.00000000 0.00000000 0.00000000 >> 0.57735027 1.15470054 0.00000000 >> 0.00000000 0.00000000 0.49400000 >> nks= 20 nkstot= 20 >> ----k-point list [units 2*pi/celldm(1)], weight--------- >> 1 0.00000000 0.00000000 0.00000000 0.05555556 >> 2 0.00000000 0.19245009 0.00000000 0.11111111 >> 3 0.00000000 0.38490018 0.00000000 0.11111111 >> 4 0.00000000 -0.57735027 0.00000000 0.05555556 >> 5 0.16666667 0.28867513 0.00000000 0.11111111 >> 6 0.16666667 0.48112522 0.00000000 0.11111111 >> 7 0.33333333 0.57735027 0.00000000 0.11111111 >> 8 -0.16666667 0.09622504 0.00000000 0.11111111 >> 9 0.16666667 0.09622504 0.00000000 0.11111111 >> 10 -0.33333333 0.19245009 0.00000000 0.11111111 >> 11 0.33333333 0.19245009 0.00000000 0.11111111 >> 12 0.50000000 -0.28867513 0.00000000 0.05555556 >> 13 -0.50000000 -0.28867513 0.00000000 0.05555556 >> 14 -0.16666667 0.28867513 0.00000000 0.11111111 >> 15 0.33333333 0.00000000 0.00000000 0.11111111 >> 16 -0.16666667 0.48112522 0.00000000 0.11111111 >> 17 -0.33333333 0.38490018 0.00000000 0.11111111 >> 18 0.50000000 0.09622504 0.00000000 0.11111111 >> 19 -0.33333333 -0.38490018 0.00000000 0.11111111 >> 20 0.50000000 -0.09622504 0.00000000 0.11111111 >> ------------------------------------------------- >> --- Polarisation and k vector [cartesian coordinates]---- >> xepsilon(:)= 1.00000000 0.00000000 0.00000000 >> xkvec(:)= 1.00000000 0.00000000 0.00000000 >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> %%% >> %%%%%%%%% >> from main program : error # 63 >> Wrong xiabs!!! >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> %%% >> %%%%%%%%% >> >> stopping ... >> rank 30 in job 1 node08_33288 caused collective abort of all ranks >> exit status of rank 30: killed by signal 9 >> rank 25 in job 1 node08_33288 caused collective abort of all ranks >> exit status of rank 25: killed by signal 9 >> rank 15 in job 1 node08_33288 caused collective abort of all ranks >> exit status of rank 15: killed by signal 9 >> rank 0 in job 1 node08_33288 caused collective abort of all ranks >> exit status of rank 0: killed by signal 9 >> >> >> Can somebody explain me the curious behavior of pw.x accepting Ch on >> diamond and not on graphite, and this "Wrong xiabs!!!" ?? >> >> Thank you in advance >> >> >> >> Dr. Alain ALLOUCHE >> Physique des Interactions Ioniques et Moleculaires >> CNRS / Universite de Provence >> Campus Saint Jerome Service 242 >> Avenue de l'Escadrille Normandie-Niemen >> 13397 Marseille Cedex 20 - France >> Tel : +33 (0) 4 91 28 85 76 >> Mobile:+33 681 84 80 66 >> Fax : +33 491.28.89.05 >> email: Alain.Allouche at univ-provence.fr >> >> >> >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> >> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
