Hello, I am trying the test xspectra calculation for diamond. The scf and fermi energy calculations run fine, but the xanes calculation remains incomplete. In its output file, at the end it says 'Could not find the element? C in the table of K edge energies!'
I'm using quantum espresso v4.3.2 Can anyone suggest what possibly is wrong? Below are the inputs for scf, fermi energy and xanes calculations. &control ??? calculation='scf', pseudo_dir = './Matteo/Gipaw_Pseudo_Generation/C_Hole', ??? outdir='./tmp/', ??? prefix='diamondh', ??? verbosity='high' ?/ ?&system ??? ibrav = 1, ??? celldm(1) = 6.740256, ??? nat=8, ??? ntyp=2, ??? nbnd=17, ??? ecutwfc=40.0, ??? tot_charge=+1.0, ?/ ?&electrons ??? mixing_beta = 0.3, ?/ ATOMIC_SPECIES Ch 12.0 C.star1s-pbe-mt_gipaw.UPF C 12.0 C.pbe-mt_gipaw.UPF ATOMIC_POSITIONS crystal Ch 0.0 0.0 0.0 C 0.0 0.5 0.5 C 0.5 0.0 0.5 C 0.5 0.5 0.0 C 0.75 0.75 0.25 C 0.75 0.25 0.75 C 0.25 0.75 0.75 C 0.25 0.25 0.25 K_POINTS automatic 4 4 4 0 0 0 ?input for calculating? fermi energy... &input_xspectra ??? calculation='fermi_level', ??? prefix='diamondh', ??? outdir='./tmp/', ??? xread_wf=.true., ?/ ?&plot ?/ ?&pseudos ??? filecore='Ch1.wfc', ?/ ?&cut_occ ?/ 4 4 4 0 0 0 input for xanes.... ?&input_xspectra ??? calculation='xanes_dipole', ??? prefix='diamondh', ??? outdir='./tmp/', ??? xniter=1000, ??? xcheck_conv=50, ??? xepsilon(1)=1.0, ??? xepsilon(2)=0.0, ??? xepsilon(3)=0.0, ??? xiabs=1, ??? x_save_file='diamondh.xspectra.sav', ??? ef_r=0.94036945, ??? xerror=0.001, ?/ ?&plot ??? xnepoint=1000, ??? xgamma=0.8, ??? xemin=-10.0, ??? xemax=30.0, ??? terminator=.true., ??? cut_occ_states=.false., ?/ ?&pseudos ??? filecore='Ch1.wfc', ??? r_paw(1)=3.2, ?/ ?&cut_occ ?/ 4 4 4 1 1 1 Thanking in advance. -Niharika Joshi (project student, IISER Pune) ? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110928/6d334959/attachment.htm
