Hello, is the Ni.wfc in the pseudopotential directory? And how did you generate it?
-- Lorenzo Paulatto Written on a virtual keyboard with real fingers On 17 Jun 2017 5:01 a.m., "Shize Yang" <[email protected]> wrote: > Hi, > > I have some error in running XSpectra simulations. > > I have compiled QE 6.1 successfully and done some XSpectra examples. > So I change to my own structure. I did the scf run successfully. Since I > am simulating the Ni absorption edge, I used the psedopotential for NiO > example and also used the same core wavefunction file of Ni.wfc in the > example calculation. I started the Xspectra and some error pop up. The > output stopped at "Reading core wavefunction file for the absorbing atom". > I tried both mpirun and serial running. The error message is similar. The > program seems to be not able to read in the wavefunction file. It is really > a weird error. > > Please check the inputs. > > XSpectra INPUT > > &input_xspectra > calculation='xanes_dipole', > prefix='/04pc', > edge='K', > outdir='./tmp_out', > xniter=1000, > xcheck_conv=50, > xepsilon(1)=1.0, > xepsilon(2)=0.0, > xepsilon(3)=0.0, > xiabs=333, > x_save_file='xspectra_dip.sav', > xerror=0.001, > / > &plot > xnepoint=1000, > xgamma=0.8, > xemin=-20.0, > xemax=90.0, > terminator=.true., > cut_occ_states=.true., > / > &pseudos > filecore='Ni.wfc', > r_paw(1)=1.5, > / > &cut_occ > cut_desmooth=0.1, > / > 1 1 1 0 0 0 > > > SCF INPUT > > &CONTROL > calculation = 'scf' > restart_mode='from_scratch', > tprnfor = .true. > prefix='04pc' > pseudo_dir = "~/bin/qe-pseudo" > outdir='./tmp_out' > / > > &SYSTEM > a = 2.50000e+01, > ibrav = 1, > nat = 57, > ntyp = 4 > ecutwfc= 50.0, > nspin=2 > tot_charge = 1, > tot_magnetization = 4.0 > nbnd=200 > > occupations = 'smearing' , > degauss = 0.01D0 , > smearing = 'methfessel-paxton' , > / > &electrons > diagonalization='david' > mixing_mode = 'plain' > mixing_beta = 0.3 > conv_thr = 1.0d-6 > startingwfc='atomic' > electron_maxstep =200 > / > ATOMIC_SPECIES > C 12.01070 C.pbe-hgh.UPF > H 1.00794 H.pbe-hgh.UPF > Ni 58.69340 Ni_PBE_TM_2pj.UPF > N 14.00674 N.pbe-hgh.UPF > > > > -- > Shize Yang, PhD > Room 208, 4515, STEM Group, MSTD, ORNL > PO BOX 2008 MS6071 OAK RIDGE TN 37831-6071 > Email: [email protected] > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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