Dear Padmaja, Padmaja Patnaik wrote: > Dear all, > Can anybody tell me how to know whether a sate is fully or partially > filled from the calculations using PWSCF. Also, how to know what is the
simply specify verbosity = 'high' in the &CONTROL namelist and at the end of the self-consistent cycle the occupation factors for each KS eigenstate will be printed on output. The occupations will be listed after the eigenvalues in a format which matches the way eigenvalues are listed (i.e. k-point tag, followed by real numbers, each of them corresponding to a band, ordered according to their energy). > number of occupancy in a state and the spin of the electrons in a > particular state. When you perform spin-polarized calculations the code distinguished between "SPIN UP" and "SPIN DOWN" states when listing their corresponding eigenvalues (I believe it will do the same for occupations). Regards, Gabriele > > Thanks in advance, > regards > > Padmaja Patnaik > Research Scholar > Dept of Physics > IIT Bombay > Mumbai, India > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
