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