Dear all, I do self consistent calculation for fr relaxed structur, after few minutes the it stops without printing? any error message. i do not understand what's happened
*.scf.out ===================================================? ?? Program PWSCF v.5.0.1 starts on 26Jun2013 at 15:19:34 ???? This program is part of the open-source Quantum ESPRESSO suite ???? for quantum simulation of materials; please cite ???????? "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); ????????? URL http://www.quantum-espresso.org";, ???? in publications or presentations arising from this work. More details at ???? http://www.quantum-espresso.org/quote.php .. ..??? ?????? Largest allocated arrays???? est. size (Mb)???? dimensions ??????? Kohn-Sham Wavefunctions???????? 1.14 Mb???? (?? 1068,?? 70) ??????? NL pseudopotentials???????????? 3.00 Mb???? (?? 1068,? 184) ??????? Each V/rho on FFT grid????????? 1.87 Mb???? (? 61200,?? 2) ??????? Each G-vector array???????????? 0.23 Mb???? (? 30679) ??????? G-vector shells???????????????? 0.11 Mb???? (? 14089) ???? Largest temporary arrays???? est. size (Mb)???? dimensions ??????? Auxiliary wavefunctions???????? 4.56 Mb???? (?? 1068,? 280) ??????? Each subspace H/S matrix??????? 1.20 Mb???? ( 280, 280) ??????? Each <psi_i|beta_j> matrix????? 0.20 Mb???? (??? 184,?? 70) ??????? Arrays for rho mixing?????????? 7.47 Mb???? (? 61200,?? 8) ==================================================== ?thanks? ====================================================== Sakhraoui Taoufik PhD Student Laboratoire de la mati?re condes?e et des nanosciences Facult? des sciences de Monastir, Avenue de l'environnement, 5019 Monastir Tunisie Phone: +33 7 53038251 || +216 96 173 454 E-mail: tsakhrawi at yahoo.com ====================================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130626/ebb679b0/attachment.html
