<div class="Ih2E3d"> Dear Pwscf users,<br><br><br></div>I'm trying to generate a LDA pseudopotential for vanadium, but the<br>program did not run correctly mainly due the lack of experience in<br><div class="Ih2E3d">generating PP.<br>
Too many nodes are appearing in the calculation of the pseudopotential<br></div>when using ld1.x in Quantum Espresso package. The ld1.x doesn't generate<br><div class="Ih2E3d">the pseudopotential.<br>It's seems to me that no one have build a pseudopotential of this kind<br>
using ld1.x, Opium or USPP codes. Have anyone build a LDA pseudo-potential<br>for vanadium? What kind of trick could I use to get a pseudopotential like<br>this?<br></div>And if anyone have already created LDA PP's for V, could pass it to me ?<br>
<div><div class="Ih2E3d"><br>my last input was:<br><br> &input<br> title='V',<br> zed=23,<br> rel=1,<br> iswitch=3,<br> beta=0.3,<br> config='[Ar] 3d3 4s2',<br> dft='PZ',<br>
prefix='psi',<br> /<br> &inputp<br> lloc = 2,<br> tm=.true.,<br><br> pseudotype = 1,<br> file_pseudopw = 'v.lda.UPF',<br><br> /<br> 2<br> 4S 4 0 2 0 2.0 2.0<br> 3D 3 2 3 0 1.8 1.8<br><br>
<br> and i got in trouble a the test of my PP:<br><br> ...<br> ------------------------ End of All-electron run<br> ------------------------<br><br> Solution not found in ascheqps for n,l= 4 0<br> Solution not found in ascheqps for n,l= 3 2<br>
Solution not found in ascheqps for n,l= 4 0<br> Solution not found in ascheqps for n,l= 4 0<br> Solution not found in ascheqps for n,l= 4 0<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from ascheqps : error # 3<br> too many attempts<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br><br><br><br> best regards,<br><br> Fernando Lussani, <br>
Campinas, SP - Brazil<br><br></div></div><br>