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wurtzite RF calculation


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  • From: ilyes.hamdi@fst.rnu.tn
  • To: forum@abinit.org
  • Subject: wurtzite RF calculation
  • Date: Sun, 18 Jul 2004 14:04:35 +0200

Hello Abinit-users
I'm tring to do response function calculation in Wurtzite phase of a
semiconductor II-VI with 8x8x4 mesh; i get on the screen this message of
error:
---------------------------------
In Procedure: hdr_skip_wfftype
At Line: 95

Statement: Unformatted READ
Unit: 15
Connected To: work/GaN/RF/W/t1-RF-Wo_DS2_1WF15
Form: Unformatted
Access: Sequential
Records Read : 0
Records Written: 0
-----------------------------------------
it seems that the program has not found t1-RF-Wo_DS2_1WF15 file; i doing a RF
calculation (phonon and electric field perturabation )at gamma point;
normall the index of a file is equal to idir+3*ipert; or in my case DS2 is a
ddk calculation so index must be 1+3*5=16; i dont understand what happens;
following is my input files:
--------------------------------------------
ndtset 3
#Ground state calculation
kptopt1 1
tolvrs1 1.0d-18
iscf1 5
#Response Function calculation : d/dk
rfelfd2 2
rfdir2 1 0 0
nqpt2 1
qpt2 0.0 0.0 0.0
getwfk2 -1
kptopt2 2
iscf2 -3
tolwfr2 1.0d-22
#Response Function calculation : electric field perturbation and phonons
rfphon3 1
rfatpol3 1 4
rfelfd3 3
rfdir3 1 1 1
nqpt3 1
qpt3 0.0 0.0 0.0
getwfk3 -2
getddk3 -1
kptopt3 2
tolvrs3 1.0d-8
iscf3 5
#Common data
occopt 1
ngkpt 8 8 4
nshiftk 1
shiftk 0.0 0.0 0.5
kptopt 3
acell 2*6.0805375824 9.9435031084
ecut 35
getden 0
natom 4
nstep 250
ntypat 2
rprim 1.0d0 0.0d0 0.0d0
-0.5d0 0.8660254038d0 0.0d0
0.0d0 0.0d0 1.0d0
xred
0.0d0 0.0d0 0.0d0
2/3 1/3 1/2
0.0d0 0.0d0 0.375d0
2/3 1/3 0.875d0
typat 1 1 2 2
znucl 30 8
---------------------------
please; if there is someone who have any idea on this problem; tell me what
happens and how to avoid this problems.

Thank you very much


  • wurtzite RF calculation, ilyes . hamdi, 07/18/2004

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