Dear Pallavi Maybe it is a stupid question, but does the Co3O4 DFT+U calculation go on in the right way without the dipole stuff? And does the dipole calculation make the same without the +U? I've no suggestion, but the answers may be useful to track down possible errors... HTH Giuseppe
On Thursday, January 08, 2015 08:27:52 PM Pallavi Bothra wrote: > Dear all, > I am trying to run DFT+U calculation on Co3O4 using 5.0.2 > version (Input and out files are attached). > I tried with different machines, different processors (16, 32, 64, 128), > but the error is quite consistent. One more thing which I did not mention > in my last mail, the job ran for 44 iterations finely (so I guess there is > no error in input file). Please see the output file. > Even I tried with 4.3.2 version but no luck. > I will be really grateful if someone tells me whether this is compilation > error or anything else. > > Thanks in advance > > Regards > Pallavi ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
