[Pw_forum] Re: [Pw_forum]Germanuim [0qq] problem

[g930102 at ccit.edu.tw]

Dear Sergey,

I have calculated phonons for Ge at the (0,0.1,0.1) point and have no problem too. I also got the same result as Mr. ( or Dr. ) xhongjun(nice job and quickly).
Here I am use the Windows version of PCWscf ver. 1.2.0, I had post my makefile in the previous e-mail some days ago. I think the new version of Intel MKL Library would be acceptable in PWscf.

I guess re-run and check the logfile would be help for find out somewhat.

Have fun with PWscf!
Best wishes, 

=======================================================
Lu Fu-Fa, Doctoral Student, E-mail: g930102 at ccit.edu.tw
Semiconductors Lab., Dept. of Applied Physics
Chung Cheng Institute of Technology (CCIT), Taiwan
=======================================================
 

xhongjun's result (xhongjun <xhongjun at mail.ustc.edu.cn>)

     Diagonalizing the dynamical matrix 

     q = ( 0.000000000 0.100000000 0.100000000 ) 

 **********************************************************************
     omega( 1) =       0.728644 [THz] =       24.305102 [cm-1] 
     omega( 2) =       0.899357 [THz] =       29.999510 [cm-1] 
     omega( 3) =       1.296939 [THz] =       43.261503 [cm-1] 
     omega( 4) =       8.777482 [THz] =      292.787245 [cm-1] 
     omega( 5) =       8.797850 [THz] =      293.466635 [cm-1] 
     omega( 6) =       8.798618 [THz] =      293.492246 [cm-1] 
 **********************************************************************

Lu Fu-Fa's Result (g930102 at ccit.edu.tw)

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.100000000   0.100000000 ) 

 **********************************************************************
     omega( 1) =       0.728662 [THz] =      24.305726 [cm-1]
     omega( 2) =       0.899357 [THz] =      29.999534 [cm-1]
     omega( 3) =       1.296772 [THz] =      43.255956 [cm-1]
     omega( 4) =       8.777482 [THz] =     292.787243 [cm-1]
     omega( 5) =       8.797848 [THz] =     293.466564 [cm-1]
     omega( 6) =       8.798617 [THz] =     293.492210 [cm-1]
 **********************************************************************

___________________________________
NOCC, http://nocc.sourceforge.net
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