Hi, i want to do scf calculations on BaFe2As2. In order to find a suitable ecutwwc I look for a convergency for
the total energy with respect to the ecutwfc. Using an ultrasoft pseudopotential for iron (Fe.pbe-nd-rrkjus.UPF) I achieved convergency without problems. Unfortunately I whant to use the Yambo program to calculate linear response. Therefore I need to use Normconserving Pseudos. By using the normconserving pseudo Fe.pbe-sp-mt_gipaw.UPF I can't achieve convergency, even not at ecutwfc of 460 (although I use the kgrid 8 8 8). I used this Pseudopotential already to simulate CaFe2As2. In this case I achieved convergency (but it was on another computer) but with a huge ecutwfc of 260. What's wrong with this Pseudopotential? Why is it not suitable? Whould it be a better idea to use the Normconserving pseudo Fe.pbe-mt_fhi.UPF? The Pseudopotential Fe.pbe-sp-hgh.UPF would not be suitable since also I whant to have PDOS. Here you see my input-file &CONTROL title = 'BaFe2As2_20K' , calculation = 'scf' , wf_collect = .false. , outdir = './' , wfcdir = './', pseudo_dir = '/home/espresso-5.1/pseudo/' , prefix = 'BaFe2As2_20K' , / &SYSTEM ibrav = 10, A = 5.5742 , B = 5.6146 , C = 12.9453 , cosAB = 0 , cosAC = 0 , cosBC = 0 , nat = 5, ntyp = 3, ecutwfc = 460 , occupations = 'smearing' , degauss = 0.02 , smearing = 'gaussian' , exxdiv_treatment = 'gygi-baldereschi' , / &ELECTRONS conv_thr = 1.0D-8 , / ATOMIC_SPECIES Ba 137.33000 Ba.pbe-mt_fhi.UPF Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF As 74.92200 As.pbe-hgh.UPF ATOMIC_POSITIONS angstrom Ba 0.000000000 0.000000000 0.000000000 Fe 1.393550000 1.403650000 3.236325000 Fe 1.393550000 4.210950000 3.236325000 As 0.000000000 0.000000000 4.580047140 As 0.000000000 0.000000000 8.365252860 K_POINTS automatic 8 8 8 0 0 0 Thanks and Regards Stephan
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