Oh yeah, totally forgot that part. Thanks Amir M. Mofrad University of Missouri
________________________________________ From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of SAHIDA KURESHI <skure...@sfu.ca> Sent: Friday, December 11, 2015 12:53 PM To: PWSCF Forum Subject: Re: [Pw_forum] SCF_ERROR Dear Amir, Change the 'ntyp = 3', you have three types of atom in your structure, namely, Al, Si and O. Regards, ----- Original Message ----- From: "Amir Mehdi Mofrad (MU-Student)" <am...@mail.missouri.edu> To: "PWSCF Forum" <pw_forum@pwscf.org> Sent: Friday, December 11, 2015 10:49:51 AM Subject: [Pw_forum] SCF_ERROR Dear all, I want to run an SCF calculation ( which I have done a lot before) but today I got the following error which I have never encountered. I put both the error and my input files. Any help would be thoroughly appreciated. Error: task # 0 from read_cards : error # 7 species Al in ATOMIC_POSITIONS is nonexistent Input File &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = './scratch' , wfcdir = './scratch' , pseudo_dir = '/global/espresso/pseudo' , prefix = 'SOD' , verbosity = 'high' , etot_conv_thr = 1e-5 , forc_conv_thr = 1e-4 , nstep = 50 , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 0, nat = 36, ntyp = 2, ecutwfc = 50 , ecutrho = 200 , / &ELECTRONS electron_maxstep = 100, conv_thr = 3e-8 , mixing_mode = 'plain' , mixing_beta = 0.7 , diagonalization = 'david' , / CELL_PARAMETERS angstrom 8.848 0.000 0.000 0.000 8.848 0.000 0.000 0.000 8.848 ATOMIC_SPECIES Si 28.08600 Si.pw-mt_fhi.UPF O 15.99940 O.pw-mt_fhi.UPF Al 26.981539 Al.pw-mt_fhi.UPF ATOMIC_POSITIONS angstrom Si 2.21200 0.00000 4.42400 Si 6.63600 0.00000 4.42400 Si 4.42400 2.21200 0.00000 Si 4.42400 6.63600 0.00000 Si 0.00000 4.42400 2.21200 Si 0.00000 4.42400 6.63600 Al 2.21200 4.42400 0.00000 Al 6.63600 4.42400 0.00000 Al 0.00000 2.21200 4.42400 Al 0.00000 6.63600 4.42400 Al 4.42400 0.00000 2.21200 Al 4.42400 0.00000 6.63600 O 1.20864 3.83826 1.31835 O 7.63936 5.00974 1.31835 O 7.63936 3.83826 7.52965 O 1.20864 5.00974 7.52965 O 1.31835 1.20864 3.83826 O 1.31835 7.63936 5.00974 O 7.52965 7.63936 3.83826 O 7.52965 1.20864 5.00974 O 3.83826 1.31835 1.20864 O 5.00974 1.31835 7.63936 O 3.83826 7.52965 7.63936 O 5.00974 7.52965 1.20864 O 8.26226 5.63264 5.74235 O 0.58574 3.21536 5.74235 O 8.26226 3.21536 3.10565 O 0.58574 5.63264 3.10565 O 5.63264 5.74235 8.26226 O 3.21536 5.74235 0.58574 O 3.21536 3.10565 8.26226 O 5.63264 3.10565 0.58574 O 5.74235 8.26226 5.63264 O 5.74235 0.58574 3.21536 O 3.10565 8.26226 3.21536 O 3.10565 0.58574 5.63264 #Na 1.33074 1.33074 1.33074 #Na 7.51726 7.51726 1.33074 #Na 7.51726 1.33074 7.51726 #Na 1.33074 7.51726 7.51726 #Na 5.75474 5.75474 5.75474 #Na 3.09326 3.09326 5.75474 #Na 5.75474 3.09326 3.09326 #Na 3.09326 5.75474 3.09326 K_POINTS automatic 4 4 4 1 1 1 Best, Amir M. Mofrad University of Missouri _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- Sahida Kureshi Ph.D. Candidate Fuel Cell Research Lab. (FCReL) School of Mechatronic Systems Engineering Simon Fraser University 13450 102 Avenue, Surrey(BC)-V3T 0A3 CANADA _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
