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Re: [abinit-forum] phonon spectrumu

From: mourad souadkia <somourad@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] phonon spectrumu
Date: Sat, 24 Apr 2010 09:00:58 +0100
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�

Hi:

Can you posted trf2_1.in. (According to the new policy, questions and bug reports should be posted in the abinit discussion forums),� please the next time using

http://forum.abinit.org/

Best regards

�

2010/4/22 Suleyman <scabuk@cu.edu.tr>

Dear Abinit �User

I am trying to calculate phonon spectrum of SnO. But I have encountered �a
problem in the fourth step (the computation of interatomic force constanst).
Please help me to solve this problem.

Thank you to all

Suleyman CABUK

!Input file for the ifc code. Analysis of the SnO DDB

!Flags
�ifcflag � 1 � � ! Interatomic force constant flag

!Wavevector grid number 1 (coarse grid, from DDB)
�brav � �1 � � �! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
�ngqpt � 8 �8 �8 � ! Monkhorst-Pack indices
�nqshft �1 � � � � ! number of q-points in repeated basic q-cell
�q1shft �3*0.0

!Effective charges
� � asr � 1 � � ! Acoustic Sum Rule. 1 => imposed asymetrically
�chneut � 1 � � ! Charge neutrality requirement for effective charges.

!Interatomic force constant info
�dipdip �1 � � �! Dipole-dipole interaction treatment
�ifcana �1 � � �! Analysis of the IFCs
�ifcout 20 � � �! Number of IFC's written in the output, per atom
�natifc �1 � � �! Number of atoms in the cell for which ifc's are analysed
� atifc �1 � � �! List of atoms

# This line added when defaults were changed (v5.3) to keep the previous, old
behaviour
�symdynmat 0----------------------------------------

Output file gives the following message.

trf2.4_log:
Calculation of the interatomic forces
------------------------------
-begin at tcpu � � �0.168 �and twall � � �0.168 sec
�mkifc9 : enter chkrp9
�mkifc9 : exit chkrp9
�mkifc9 : enter smpbz
� � � Homogeneous q point set in the B.Z.
� � � Simple Lattice Grid
�Grid q points �: � � �512
�greater than 80, so only write 20 of them
�1) � 0.00000000E+00 �0.00000000E+00 �0.00000000E+00
�2) � 1.25000000E-01 �0.00000000E+00 �0.00000000E+00
�3) � 2.50000000E-01 �0.00000000E+00 �0.00000000E+00
�4) � 3.75000000E-01 �0.00000000E+00 �0.00000000E+00
�5) � 5.00000000E-01 �0.00000000E+00 �0.00000000E+00
�6) �-3.75000000E-01 �0.00000000E+00 �0.00000000E+00
�7) �-2.50000000E-01 �0.00000000E+00 �0.00000000E+00
�8) �-1.25000000E-01 �0.00000000E+00 �0.00000000E+00
�9) � 0.00000000E+00 �1.25000000E-01 �0.00000000E+00
�10) � 1.25000000E-01 �1.25000000E-01 �0.00000000E+00
�11) � 2.50000000E-01 �1.25000000E-01 �0.00000000E+00
�12) � 3.75000000E-01 �1.25000000E-01 �0.00000000E+00
�13) � 5.00000000E-01 �1.25000000E-01 �0.00000000E+00
�14) �-3.75000000E-01 �1.25000000E-01 �0.00000000E+00
�15) �-2.50000000E-01 �1.25000000E-01 �0.00000000E+00
�16) �-1.25000000E-01 �1.25000000E-01 �0.00000000E+00
�17) � 0.00000000E+00 �2.50000000E-01 �0.00000000E+00
�18) � 1.25000000E-01 �2.50000000E-01 �0.00000000E+00
�19) � 2.50000000E-01 �2.50000000E-01 �0.00000000E+00
�20) � 3.75000000E-01 �2.50000000E-01 �0.00000000E+00
�mkifc9 : exit smpbz
�mkifc9 : enter symdm9
�symdm9 : the bloks found in the DDB are characterized
�by the following wavevectors :
� 0.000000000000D+00 �0.000000000000D+00 �0.000000000000D+00
0.100000000000D+01
� 0.125000000000D+00 �0.000000000000D+00 �0.000000000000D+00
0.100000000000D+01
� 0.250000000000D+00 �0.000000000000D+00 �0.000000000000D+00
0.100000000000D+01
� 0.375000000000D+00 �0.000000000000D+00 �0.000000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.000000000000D+00 �0.000000000000D+00
0.100000000000D+01
� 0.125000000000D+00 �0.125000000000D+00 �0.000000000000D+00
0.100000000000D+01
� 0.250000000000D+00 �0.125000000000D+00 �0.000000000000D+00
0.100000000000D+01
� 0.375000000000D+00 �0.125000000000D+00 �0.000000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.125000000000D+00 �0.000000000000D+00
0.100000000000D+01
� 0.250000000000D+00 �0.250000000000D+00 �0.000000000000D+00
0.100000000000D+01
� 0.375000000000D+00 �0.250000000000D+00 �0.000000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.250000000000D+00 �0.000000000000D+00
0.100000000000D+01
� 0.375000000000D+00 �0.375000000000D+00 �0.000000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.375000000000D+00 �0.000000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.500000000000D+00 �0.000000000000D+00
0.100000000000D+01
� 0.000000000000D+00 �0.000000000000D+00 �0.125000000000D+00
0.100000000000D+01
� 0.125000000000D+00 �0.000000000000D+00 �0.125000000000D+00
0.100000000000D+01
� 0.250000000000D+00 �0.000000000000D+00 �0.125000000000D+00
0.100000000000D+01
� 0.375000000000D+00 �0.000000000000D+00 �0.125000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.000000000000D+00 �0.125000000000D+00
0.100000000000D+01
� 0.125000000000D+00 �0.125000000000D+00 �0.125000000000D+00
0.100000000000D+01
� 0.250000000000D+00 �0.125000000000D+00 �0.125000000000D+00
0.100000000000D+01
� 0.375000000000D+00 �0.125000000000D+00 �0.125000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.125000000000D+00 �0.125000000000D+00
0.100000000000D+01
� 0.250000000000D+00 �0.250000000000D+00 �0.125000000000D+00
0.100000000000D+01
� 0.375000000000D+00 �0.250000000000D+00 �0.125000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.250000000000D+00 �0.125000000000D+00
0.100000000000D+01
� 0.375000000000D+00 �0.375000000000D+00 �0.125000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.375000000000D+00 �0.125000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.500000000000D+00 �0.125000000000D+00
0.100000000000D+01
� 0.000000000000D+00 �0.000000000000D+00 �0.250000000000D+00
0.100000000000D+01
� 0.125000000000D+00 �0.000000000000D+00 �0.250000000000D+00
0.100000000000D+01
� 0.250000000000D+00 �0.000000000000D+00 �0.250000000000D+00
0.100000000000D+01
� 0.375000000000D+00 �0.000000000000D+00 �0.250000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.000000000000D+00 �0.250000000000D+00
0.100000000000D+01
� 0.125000000000D+00 �0.125000000000D+00 �0.250000000000D+00
0.100000000000D+01
� 0.250000000000D+00 �0.125000000000D+00 �0.250000000000D+00
0.100000000000D+01
� 0.375000000000D+00 �0.125000000000D+00 �0.250000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.125000000000D+00 �0.250000000000D+00
0.100000000000D+01
� 0.250000000000D+00 �0.250000000000D+00 �0.250000000000D+00
0.100000000000D+01
� 0.375000000000D+00 �0.250000000000D+00 �0.250000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.250000000000D+00 �0.250000000000D+00
0.100000000000D+01
� 0.375000000000D+00 �0.375000000000D+00 �0.250000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.375000000000D+00 �0.250000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.500000000000D+00 �0.250000000000D+00
0.100000000000D+01
� 0.000000000000D+00 �0.000000000000D+00 �0.375000000000D+00
0.100000000000D+01
� 0.125000000000D+00 �0.000000000000D+00 �0.375000000000D+00
0.100000000000D+01
� 0.250000000000D+00 �0.000000000000D+00 �0.375000000000D+00
0.100000000000D+01
� 0.375000000000D+00 �0.000000000000D+00 �0.375000000000D+00
0.100000000000D+01
� 0.500000000000D+00 �0.000000000000D+00 �0.375000000000D+00
0.100000000000D+01
�symdm9 : ERROR -
�Informations are missing in the DDB.
�The dynamical matrix number � 202 cannot be built,
�since no blok with wavevector � �1.250000E-01 � �1.250000E-01 � �3.750000E-01
�has been found.
�Action : add the required blok in the DDB, or modify your input file.

�leave_new : decision taken to exit ...

[abinit-forum] phonon spectrumu, Suleyman, 04/22/2010
- Re: [abinit-forum] phonon spectrumu, mourad souadkia, 04/24/2010