[Pw_forum] Pseudopotential for Mg-PBE in upf file

from PW91-PP): a = 4.180 angstroms Experimental data:?? a = 4.211 angstroms ? Best Regards, Nguyen, Ngoc Ha Hanoi National University of Education Faculty of Chemistry Department of Physical Chemistry Tel: Office: 04/8330842 Home: 04/7891674 Mobile: 0989133436

[Pw_forum] String method example?

y atom (I assume its a reaction H2+H = H+H2, > right?). Tone, you are right, before posting I've tested all case with or without any kind of constraints but I couldn't get any result. Thank you for your help, Nguyen, Ngoc Ha Hanoi National University of Education Faculty of Chemistry Department

[Pw_forum] String method example?

0.00.0 K_POINTS gamma Then I get the following message: ... from read_cards : error # 1 wrong number of columns in ATOMIC_POSITIONS ... I don't know what's wrong with my input (why is ATOMIC_POSITIONS indicated?) Thank you for your help. Nguyen, Ngoc Ha

[Pw_forum] How to view trajectories CP.x

Dear PWscf Users! Please show me how to view trajectories CP.x, I've used Xcrysden, but not! Thank you very much! Nguyen, Ngoc Ha Hanoi University of Education Faculty of Chemistry Department of Physical Chemistry Tel: Office: 04/8330842 Home: 04/7681083 Mobile: 0912129517

[Pw_forum] Visualisation charge density winh Xcrysden?

Dear PWscf Users, I have used pp.x to creat out file with 3D Xcrysden, Although I changed *.out --> *.xsf, but I don't see charge density with Xcrysden! Could you show me how to do this? Thank you for your help! Nguyen, Ngoc Ha Hanoi University of Education Faculty of Chemis

[Pw_forum] Visualization output of CP.x ?

Dear PWscf Users! Please let me know how to visualize output of CP.x, what tool can do this? Thank very much for your helps! Nguyen, Ngoc Ha Hanoi University of Education Faculty of Chemistry Department of Physical Chemistry Tel: Office: 04/8330842 Home: 04/7681083 Mobile: 0912129517

[Pw_forum] Problem with CP!

, Ngoc Ha Hanoi University of Education Faculty of Chemistry Department of Physical Chemistry Tel: Office: 04/8330842 Home: 04/7681083 Mobile: 0912129517 __ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http