[Pw_forum] error nvecx too small

himanshu at apsara.barc.ernet.in himanshu at apsara.barc.ernet.in
Thu Mar 18 13:13:08 CET 2004

Dear pwscf users
I was trying to calculate raman activity using Gamma only code.In my unit cell 
I have 4 types of  atoms(totle 12 atoms) when I run the job then it calculates 
the totel energy and phonon modes but it stops after  without calculating raman 
activity and gives folowing out put 

        omega( 35) = 42.510099 [THz] =1417.993684 [cm-1]
	omega( 36) = 42.924150 [THz] =1431.805035 [cm-1]
	Starting over from the beginning

	NEW-OLD atomic charge density approx. for the potential

	total cpu time spent up to now is	    0.16 secs

	iteration #  1	ecut=	 10.00 ryd	beta=0.70
	Davidson diagonalization with overlap
	from regter : error #	   1
	nvecx is too small
	stopping ...

I don't whether one can calculate raman activity with that much number of atoms.
I will appreciate very much if anybody can give some comments on it.

with best regards


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