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["张�s" <zhangting1980323@gmail.com>]

I found it quite strange that if I change to another general Q-point in my graphite_K.in, for example, from K point(-0.33333333  0.66666667 0) to some other q point like (0.0 0.2 0.0) or even with less digital accurancy, (- 0.3333 0.6667 0.0), the code can not perform the dataset3 either, just like other calculations in CNT's situation. Can ABINIT code perform a general q-point phonon calculation? and how? I think I've followed the method discribed in respfn_help.html, Can someone give me an input file example? Thanks

 

2006/11/17, 张�s <zhangting1980323@gmail.com>:

Dear abinit users:

 

     I'm calculating the (5,5) CNT's phonon-spectrum. In order to get the information of Kohn anomalies, I need to perform a phonon-calculation at arbitrary q-point in BZ. From the tutorials, I think that I should perform a SCF calculation first, then a non-SCF single-point energy at the given q-point, and followed by a phonon calculation.  In my opinion, in the first two step, the two k-points sets should differ from each other for just the given q-point, which is, kpt2=kpt1+q, and my calculation satisfies this condition. But, there are still error message like that:

 

-P-0000  hdr_check: WARNING -
-P-0000   Restart of self-consistent calculation need translated wavefunctions.
-P-0000   Indeed, critical differences between current calculation and
-P-0000   restart file have been detected in:
-P-0000         * the number, position, or weight of k-points
-P-0000 ================================================================================
-P-0000
-P-0000  inwffil: ERROR
-P-0000   The file test_000833o_DS2_WFQ cannot be used to start the
-P-0000   present calculation. It was asked that the wavefunctions be accurate, but
-P-0000   at least one of the k points could not be generated from a symmetrical one.
-P-0000   dksqmax=    3.241699E-06
-P-0000   Action: check your wf file and k point input variables.
-P-0000
-P-0000  leave_new : decision taken to exit ...
-P-0000  leave_new : synchronization done...
-P-0000  leave_new : exiting... 

 

I tried different method to represent the k-mesh, but the error remains. 

In fact, my settings work very well when calculating the K point phonon of graphite, but don't work when calculating the 5,5 CNT. That's quite strange, I'm confused

My input files and log files are attached, can someone tell me what's wrong with my settings? Thanks!