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["张�s" <zhangting1980323@gmail.com>]

Dear all:
 
           I'm calculating phonon of CNTs at arbitrary q-vector. But there will be error when the code begins to calculate the 1st-order perturbative wavefunctions. The error is labeled as "segmentation fault", I googled this word  and it seems  that  the main reason of this error is because the calculation's total memory demand is larger than  4G. So I'd like to reduce the mem demand using the keyword mkmem. Unfortunately , this will cause another error, which is a file read failure. One needs a ground state WFK file and a WFQ file at k+q to perform an arbitrary q-point phonon calculation, and this file read error makes such a calculation impossible. Error messages in log file are:

----------------------------------------------------------------------------------------------------------

-P-0000  inwffil about to open unit  13 for file=Q_036_WFGS_P-0000
 newkpt : in paral mode, only node 0 describes in the main output file the copying of wf
s.
-P-0000 - newkpt: read input wf with ikpt,npw=   1   53390, make ikpt,npw=   1   53390
-P-0000 - newkpt: read input wf with ikpt,npw=   2   53514, make ikpt,npw=   2   53514
-P-0000
-P-0000  rwwf: ERROR -
-P-0000   Reading option of rwwf. Trying to read
-P-0000   the (npw,nspinor,nband) record of a wf file, unit=   3
-P-0000   gave iostat=  -1. Your file is likely not correct.
-P-0000   Action: check your input wf file.
-P-0000
-P-0000  leave_new : decision taken to exit ...
-P-0000  leave_new : synchronization done...
-P-0000  leave_new : exiting...

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Can someone give me some suggestion? Thanks


                                 Zhang Ting
                                 Peking Univ.
                                 Feb 16th, 2007