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 > > >
