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- From: Yongting Ma <ytma@gwu.edu>
- To: forum@abinit.org
- Subject: mrgddb
- Date: Fri, 23 Jul 2004 17:07:19 -0400
- Priority: normal
Dear all abinitors:
when I use mrgddb to merge the four q points, the log file is zion Ti (12)on
the Gamma point, but zion Ti (4)on the M(0.5 0.5 0.0).I have list the
DDB(Gamma), input(rfM), DDB(M),mrgddb log file
I think I have calculated on the Gamma point including ddk purtubation, the
electronic purtubation,however,I calculate on the q = (0.5,0.0,0.0),
(0.5,0.5,0.0), (0.5,0.5,0.5) not including ddk purtubation, the electronic
purtubation. the other parameters are the same
can you give me some information
Yongting
**** DERIVATIVE DATABASE ****
+DDB, Version number 10929
Note : temporary (transfer) database
natom 5
nkpt 108
nsppol 1
nsym 48
ntypat 3
occopt 1
nband 20
acell 0.75589000000000D+01 0.75589000000000D+01 0.75589000000000D+01
amu 0.13732700000000D+03 0.47880000000000D+02 0.15999400000000D+02
dilatmx 0.10000000000000D+01
ecut 0.10000000000000D+02
ecutsm 0.00000000000000D+00
intxc 0
iscf 5
ixc 5
kpt 0.83333333333333D-01 0.83333333333333D-01 0.83333333333333D-01
0.25000000000000D+00 0.83333333333333D-01 0.83333333333333D-01
0.41666666666667D+00 0.83333333333333D-01 0.83333333333333D-01
-0.41666666666667D+00 0.83333333333333D-01 0.83333333333333D-01
-0.25000000000000D+00 0.83333333333333D-01 0.83333333333333D-01
-0.83333333333334D-01 0.83333333333333D-01 0.83333333333333D-01
0.83333333333333D-01 0.25000000000000D+00 0.83333333333333D-01
0.25000000000000D+00 0.25000000000000D+00 0.83333333333333D-01
0.41666666666667D+00 0.25000000000000D+00 0.83333333333333D-01
-0.41666666666667D+00 0.25000000000000D+00 0.83333333333333D-01
-0.25000000000000D+00 0.25000000000000D+00 0.83333333333333D-01
-0.83333333333334D-01 0.25000000000000D+00 0.83333333333333D-01
0.83333333333333D-01 0.41666666666667D+00 0.83333333333333D-01
0.25000000000000D+00 0.41666666666667D+00 0.83333333333333D-01
0.41666666666667D+00 0.41666666666667D+00 0.83333333333333D-01
-0.41666666666667D+00 0.41666666666667D+00 0.83333333333333D-01
-0.25000000000000D+00 0.41666666666667D+00 0.83333333333333D-01
-0.83333333333334D-01 0.41666666666667D+00 0.83333333333333D-01
0.83333333333333D-01 -0.41666666666667D+00 0.83333333333333D-01
0.25000000000000D+00 -0.41666666666667D+00 0.83333333333333D-01
0.41666666666667D+00 -0.41666666666667D+00 0.83333333333333D-01
-0.41666666666667D+00 -0.41666666666667D+00 0.83333333333333D-01
-0.25000000000000D+00 -0.41666666666667D+00 0.83333333333333D-01
-0.83333333333334D-01 -0.41666666666667D+00 0.83333333333333D-01
0.83333333333333D-01 -0.25000000000000D+00 0.83333333333333D-01
0.25000000000000D+00 -0.25000000000000D+00 0.83333333333333D-01
0.41666666666667D+00 -0.25000000000000D+00 0.83333333333333D-01
-0.41666666666667D+00 -0.25000000000000D+00 0.83333333333333D-01
-0.25000000000000D+00 -0.25000000000000D+00 0.83333333333333D-01
-0.83333333333334D-01 -0.25000000000000D+00 0.83333333333333D-01
0.83333333333333D-01 -0.83333333333334D-01 0.83333333333333D-01
0.25000000000000D+00 -0.83333333333334D-01 0.83333333333333D-01
0.41666666666667D+00 -0.83333333333334D-01 0.83333333333333D-01
-0.41666666666667D+00 -0.83333333333334D-01 0.83333333333333D-01
-0.25000000000000D+00 -0.83333333333334D-01 0.83333333333333D-01
-0.83333333333334D-01 -0.83333333333334D-01 0.83333333333333D-01
0.83333333333333D-01 0.83333333333333D-01 0.25000000000000D+00
0.25000000000000D+00 0.83333333333333D-01 0.25000000000000D+00
0.41666666666667D+00 0.83333333333333D-01 0.25000000000000D+00
-0.41666666666667D+00 0.83333333333333D-01 0.25000000000000D+00
-0.25000000000000D+00 0.83333333333333D-01 0.25000000000000D+00
-0.83333333333334D-01 0.83333333333333D-01 0.25000000000000D+00
0.83333333333333D-01 0.25000000000000D+00 0.25000000000000D+00
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
0.41666666666667D+00 0.25000000000000D+00 0.25000000000000D+00
-0.41666666666667D+00 0.25000000000000D+00 0.25000000000000D+00
-0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
-0.83333333333334D-01 0.25000000000000D+00 0.25000000000000D+00
0.83333333333333D-01 0.41666666666667D+00 0.25000000000000D+00
0.25000000000000D+00 0.41666666666667D+00 0.25000000000000D+00
0.41666666666667D+00 0.41666666666667D+00 0.25000000000000D+00
-0.41666666666667D+00 0.41666666666667D+00 0.25000000000000D+00
-0.25000000000000D+00 0.41666666666667D+00 0.25000000000000D+00
-0.83333333333334D-01 0.41666666666667D+00 0.25000000000000D+00
0.83333333333333D-01 -0.41666666666667D+00 0.25000000000000D+00
0.25000000000000D+00 -0.41666666666667D+00 0.25000000000000D+00
0.41666666666667D+00 -0.41666666666667D+00 0.25000000000000D+00
-0.41666666666667D+00 -0.41666666666667D+00 0.25000000000000D+00
-0.25000000000000D+00 -0.41666666666667D+00 0.25000000000000D+00
-0.83333333333334D-01 -0.41666666666667D+00 0.25000000000000D+00
0.83333333333333D-01 -0.25000000000000D+00 0.25000000000000D+00
0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
0.41666666666667D+00 -0.25000000000000D+00 0.25000000000000D+00
-0.41666666666667D+00 -0.25000000000000D+00 0.25000000000000D+00
-0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
-0.83333333333334D-01 -0.25000000000000D+00 0.25000000000000D+00
0.83333333333333D-01 -0.83333333333334D-01 0.25000000000000D+00
0.25000000000000D+00 -0.83333333333334D-01 0.25000000000000D+00
0.41666666666667D+00 -0.83333333333334D-01 0.25000000000000D+00
-0.41666666666667D+00 -0.83333333333334D-01 0.25000000000000D+00
-0.25000000000000D+00 -0.83333333333334D-01 0.25000000000000D+00
-0.83333333333334D-01 -0.83333333333334D-01 0.25000000000000D+00
0.83333333333333D-01 0.83333333333333D-01 0.41666666666667D+00
0.25000000000000D+00 0.83333333333333D-01 0.41666666666667D+00
0.41666666666667D+00 0.83333333333333D-01 0.41666666666667D+00
-0.41666666666667D+00 0.83333333333333D-01 0.41666666666667D+00
-0.25000000000000D+00 0.83333333333333D-01 0.41666666666667D+00
-0.83333333333334D-01 0.83333333333333D-01 0.41666666666667D+00
0.83333333333333D-01 0.25000000000000D+00 0.41666666666667D+00
0.25000000000000D+00 0.25000000000000D+00 0.41666666666667D+00
0.41666666666667D+00 0.25000000000000D+00 0.41666666666667D+00
-0.41666666666667D+00 0.25000000000000D+00 0.41666666666667D+00
-0.25000000000000D+00 0.25000000000000D+00 0.41666666666667D+00
-0.83333333333334D-01 0.25000000000000D+00 0.41666666666667D+00
0.83333333333333D-01 0.41666666666667D+00 0.41666666666667D+00
0.25000000000000D+00 0.41666666666667D+00 0.41666666666667D+00
0.41666666666667D+00 0.41666666666667D+00 0.41666666666667D+00
-0.41666666666667D+00 0.41666666666667D+00 0.41666666666667D+00
-0.25000000000000D+00 0.41666666666667D+00 0.41666666666667D+00
-0.83333333333334D-01 0.41666666666667D+00 0.41666666666667D+00
0.83333333333333D-01 -0.41666666666667D+00 0.41666666666667D+00
0.25000000000000D+00 -0.41666666666667D+00 0.41666666666667D+00
0.41666666666667D+00 -0.41666666666667D+00 0.41666666666667D+00
-0.41666666666667D+00 -0.41666666666667D+00 0.41666666666667D+00
-0.25000000000000D+00 -0.41666666666667D+00 0.41666666666667D+00
-0.83333333333334D-01 -0.41666666666667D+00 0.41666666666667D+00
0.83333333333333D-01 -0.25000000000000D+00 0.41666666666667D+00
0.25000000000000D+00 -0.25000000000000D+00 0.41666666666667D+00
0.41666666666667D+00 -0.25000000000000D+00 0.41666666666667D+00
-0.41666666666667D+00 -0.25000000000000D+00 0.41666666666667D+00
-0.25000000000000D+00 -0.25000000000000D+00 0.41666666666667D+00
-0.83333333333334D-01 -0.25000000000000D+00 0.41666666666667D+00
0.83333333333333D-01 -0.83333333333334D-01 0.41666666666667D+00
0.25000000000000D+00 -0.83333333333334D-01 0.41666666666667D+00
0.41666666666667D+00 -0.83333333333334D-01 0.41666666666667D+00
-0.41666666666667D+00 -0.83333333333334D-01 0.41666666666667D+00
-0.25000000000000D+00 -0.83333333333334D-01 0.41666666666667D+00
-0.83333333333334D-01 -0.83333333333334D-01 0.41666666666667D+00
kptnrm 0.10000000000000D+01
ngfft 24 24 24
nspden 1
nspinor 1
occ 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01
rprim 0.10000000000000D+01 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.10000000000000D+01 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.10000000000000D+01
sciss 0.00000000000000D+00
spinat 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
symafm 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
symrel 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1
0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0
0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0
0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0
-1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0
1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0
0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0
0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0
0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0
0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0
0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0
0 0 -1 0 1 0 1 0 0
tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
tolwfr 0.10000000000000D+01
tphysel 0.00000000000000D+00
tsmear 0.40000000000000D-01
typat 1 2 3 3 3
wtk 0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
znucl 0.56000000000000D+02 0.22000000000000D+02 0.80000000000000D+01
zion 0.10000000000000D+02 0.12000000000000D+02 0.60000000000000D+01
Description of the potentials (KB energies)
vrsio8 (for pseudopotentials)= 10929
dimekb = 4 lmnmax= 4 usepaw= 0
Atom type= 1 pspso= 1 nekb= 4
iln lpsang iproj ekb(:)
1 0 1 -9.6466923E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
2 0 2 0.0000000E+00 2.7266828E+01 0.0000000E+00 0.0000000E+00
3 1 1 0.0000000E+00 0.0000000E+00 -6.9384758E+00 0.0000000E+00
4 1 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 2.1148499E+01
Atom type= 2 pspso= 1 nekb= 4
iln lpsang iproj ekb(:)
1 0 1 9.5173163E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
2 0 2 0.0000000E+00 -2.3446820E+00 0.0000000E+00 0.0000000E+00
3 1 1 0.0000000E+00 0.0000000E+00 5.0114063E+00 0.0000000E+00
4 1 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 -7.4117869E-01
Atom type= 3 pspso= 1 nekb= 2
iln lpsang iproj ekb(:)
1 0 1 7.7219781E+00 0.0000000E+00
2 0 2 0.0000000E+00 -1.9045423E+00
**** Database of total energy derivatives ****
Number of data blocks= 1
2rd derivatives (non-stat.) - # elements : 324
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
1 1 1 1 0.68672081698110D+01 0.00000000000000D+00
1 1 2 1 0.30320839613503D-13 0.00000000000000D+00
1 1 3 1 -0.55032563827042D-15 0.00000000000000D+00
1 1 1 2 -0.17537083996842D+01 -0.54460882120389D-30
1 1 2 2 -0.11530502952782D-13 0.12894493352460D-31
1 1 3 2 -0.39794457754174D-14 -0.13390852621983D-30
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3 7 3 3 -0.63966213921274D+02 0.00000000000000D+00
3 7 1 4 0.00000000000000D+00 0.00000000000000D+00
3 7 2 4 0.00000000000000D+00 0.00000000000000D+00
3 7 3 4 -0.48947792868955D+02 0.00000000000000D+00
3 7 1 5 0.00000000000000D+00 0.00000000000000D+00
3 7 2 5 0.00000000000000D+00 0.00000000000000D+00
3 7 3 5 -0.48947792868955D+02 0.00000000000000D+00
3 7 1 7 0.00000000000000D+00 0.00000000000000D+00
3 7 2 7 0.00000000000000D+00 0.00000000000000D+00
3 7 3 7 -0.12603648245278D+03 0.00000000000000D+00
**** DERIVATIVE DATABASE ****
+DDB, Version number 10929
Note : temporary (transfer) database
natom 5
nkpt 108
nsppol 1
nsym 48
ntypat 3
occopt 1
nband 20
acell 0.75589000000000D+01 0.75589000000000D+01 0.75589000000000D+01
amu 0.13732700000000D+03 0.47880000000000D+02 0.15999400000000D+02
dilatmx 0.10000000000000D+01
ecut 0.10000000000000D+02
ecutsm 0.00000000000000D+00
intxc 0
iscf 5
ixc 5
kpt 0.83333333333333D-01 0.83333333333333D-01 0.83333333333333D-01
0.25000000000000D+00 0.83333333333333D-01 0.83333333333333D-01
0.41666666666667D+00 0.83333333333333D-01 0.83333333333333D-01
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-0.25000000000000D+00 0.83333333333333D-01 0.83333333333333D-01
-0.83333333333334D-01 0.83333333333333D-01 0.83333333333333D-01
0.83333333333333D-01 0.25000000000000D+00 0.83333333333333D-01
0.25000000000000D+00 0.25000000000000D+00 0.83333333333333D-01
0.41666666666667D+00 0.25000000000000D+00 0.83333333333333D-01
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0.83333333333333D-01 0.41666666666667D+00 0.83333333333333D-01
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0.83333333333333D-01 0.83333333333333D-01 0.25000000000000D+00
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0.83333333333333D-01 0.25000000000000D+00 0.25000000000000D+00
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0.83333333333333D-01 0.41666666666667D+00 0.41666666666667D+00
0.25000000000000D+00 0.41666666666667D+00 0.41666666666667D+00
0.41666666666667D+00 0.41666666666667D+00 0.41666666666667D+00
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0.83333333333333D-01 -0.41666666666667D+00 0.41666666666667D+00
0.25000000000000D+00 -0.41666666666667D+00 0.41666666666667D+00
0.41666666666667D+00 -0.41666666666667D+00 0.41666666666667D+00
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-0.25000000000000D+00 -0.41666666666667D+00 0.41666666666667D+00
-0.83333333333334D-01 -0.41666666666667D+00 0.41666666666667D+00
0.83333333333333D-01 -0.25000000000000D+00 0.41666666666667D+00
0.25000000000000D+00 -0.25000000000000D+00 0.41666666666667D+00
0.41666666666667D+00 -0.25000000000000D+00 0.41666666666667D+00
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-0.25000000000000D+00 -0.25000000000000D+00 0.41666666666667D+00
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0.83333333333333D-01 -0.83333333333334D-01 0.41666666666667D+00
0.25000000000000D+00 -0.83333333333334D-01 0.41666666666667D+00
0.41666666666667D+00 -0.83333333333334D-01 0.41666666666667D+00
-0.41666666666667D+00 -0.83333333333334D-01 0.41666666666667D+00
-0.25000000000000D+00 -0.83333333333334D-01 0.41666666666667D+00
-0.83333333333334D-01 -0.83333333333334D-01 0.41666666666667D+00
kptnrm 0.10000000000000D+01
ngfft 24 24 24
nspden 1
nspinor 1
occ 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
0.20000000000000D+01 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00
rprim 0.10000000000000D+01 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.10000000000000D+01 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.10000000000000D+01
sciss 0.00000000000000D+00
spinat 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
symafm 1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1 1 1
symrel 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1
0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0
0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0
0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0
-1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0
1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0
0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0
0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0
0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0
0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0
0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0
0 0 -1 0 1 0 1 0 0
tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
tolwfr 0.10000000000000D+01
tphysel 0.00000000000000D+00
tsmear 0.40000000000000D-01
typat 1 2 3 3 3
wtk 0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
0.92592592592593D-02 0.92592592592593D-02 0.92592592592593D-02
xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
znucl 0.56000000000000D+02 0.22000000000000D+02 0.80000000000000D+01
zion 0.10000000000000D+02 0.40000000000000D+01 0.60000000000000D+01
Description of the potentials (KB energies)
vrsio8 (for pseudopotentials)= 10929
dimekb = 4 lmnmax= 4 usepaw= 0
Atom type= 1 pspso= 1 nekb= 4
iln lpsang iproj ekb(:)
1 0 1 -9.6466923E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00
2 0 2 0.0000000E+00 2.7266828E+01 0.0000000E+00 0.0000000E+00
3 1 1 0.0000000E+00 0.0000000E+00 -6.9384758E+00 0.0000000E+00
4 1 2 0.0000000E+00 0.0000000E+00 0.0000000E+00 2.1148499E+01
Atom type= 2 pspso= 1 nekb= 2
iln lpsang iproj ekb(:)
1 1 1 9.1553737E-01 0.0000000E+00
2 2 1 0.0000000E+00 -8.0156917E+00
Atom type= 3 pspso= 1 nekb= 1
iln lpsang iproj ekb(:)
1 0 1 5.6707831E+00
**** Database of total energy derivatives ****
Number of data blocks= 1
2rd derivatives (non-stat.) - # elements : 225
qpt 0.00000000E+00 5.00000000E-01 5.00000000E-01 1.0
1 1 1 1 0.69671982154974D+01 -0.45745956035251D-33
1 1 2 1 0.27772829733195D-14 -0.33298413144209D-14
1 1 3 1 -0.11443015155491D-14 0.52227706606293D-15
1 1 1 2 -0.97171685781091D-02 0.47054225761992D-05
1 1 2 2 -0.13905396458372D-15 0.33068077441307D-15
1 1 3 2 0.41816925726819D-15 -0.15962994413300D-14
1 1 1 3 0.23357436666747D-13 -0.65050451964168D-14
1 1 2 3 -0.14408231760962D-13 0.47376688266399D-14
1 1 3 3 -0.60381539165558D-14 0.32284328481769D-14
1 1 1 4 -0.43477404710108D-04 0.84828392190566D+00
1 1 2 4 0.36413605698882D-14 0.14166696075059D-13
1 1 3 4 0.10338250272817D-13 0.48545364278523D-14
1 1 1 5 -0.16571580840614D-02 -0.18710141225507D-05
1 1 2 5 -0.41513255462441D-15 -0.90857408417118D-14
1 1 3 5 -0.42248259219596D-14 -0.56231228744120D-14
2 1 1 1 -0.68543774822282D-14 -0.42960972224066D-14
2 1 2 1 0.98051963207884D+01 0.25820651802666D-32
2 1 3 1 -0.21418488693579D-12 -0.30918902261190D-13
2 1 1 2 -0.18856278668321D-14 0.54254327011223D-16
2 1 2 2 0.14374325885687D-14 -0.43596222374544D-15
2 1 3 2 -0.56236435707353D+01 0.40280158274454D-03
2 1 1 3 -0.71404609211666D-14 -0.92670335790660D-15
2 1 2 3 -0.93945455674906D-14 -0.16648722666224D-13
2 1 3 3 -0.70850601888473D-03 -0.95375910902598D+00
2 1 1 4 0.23920650638561D-14 0.17820875538909D-14
2 1 2 4 -0.26268111842320D-02 -0.12793742774770D+00
2 1 3 4 0.10222449342034D-14 -0.15152560889309D-13
2 1 1 5 0.37813680114808D-14 -0.13765902625152D-14
2 1 2 5 0.38086943500246D-13 -0.92780682074628D-15
2 1 3 5 -0.14699179569785D+01 0.84286307687406D-04
3 1 1 1 -0.11443015155491D-14 -0.52227706606293D-15
3 1 2 1 -0.21418488693579D-12 0.30918902261190D-13
3 1 3 1 0.98051963207882D+01 0.42761595333133D-32
3 1 1 2 -0.17256221574198D-14 -0.12015044756245D-15
3 1 2 2 -0.56112410671452D+01 0.19434086001564D-03
3 1 3 2 -0.60685616953024D-15 -0.49998361685642D-31
3 1 1 3 -0.71012162129132D-15 -0.27474116460857D-14
3 1 2 3 -0.12116678921182D-02 -0.62733599587349D-01
3 1 3 3 -0.14747981760494D-13 -0.13837829474401D-13
3 1 1 4 -0.35821285129650D-14 -0.19646989262175D-16
3 1 2 4 0.30646746980414D-18 0.45948311927253D-15
3 1 3 4 0.47615668491899D-14 0.23811472719790D-14
3 1 1 5 -0.18542166005671D-14 0.29154581270396D-14
3 1 2 5 -0.14574399212370D+01 -0.12676250461023D-03
3 1 3 5 -0.22192307396425D-14 -0.28540075159827D-30
1 2 1 1 -0.97497303497452D-02 -0.30757734418455D-05
1 2 2 1 -0.18603567339620D-15 0.74397077121393D-15
1 2 3 1 -0.17256221574198D-14 0.12015044756245D-15
1 2 1 2 0.97144323456110D+01 0.42570475072819D-17
1 2 2 2 0.93373777323303D-15 -0.28193330368272D-16
1 2 3 2 -0.29765008629087D-15 0.18452479102078D-14
1 2 1 3 0.92899268219785D-03 -0.34079683273101D+01
1 2 2 3 0.11528487051492D-14 -0.16286638564594D-14
1 2 3 3 -0.46008961053025D-14 0.14850754786642D-14
1 2 1 4 0.45292562334085D-03 -0.17045636610312D+01
1 2 2 4 -0.16583073129524D-13 -0.15178730107733D-14
1 2 3 4 0.49125431832904D-15 0.22375339315500D-14
1 2 1 5 -0.11733164087791D+02 0.34089444973260D-03
1 2 2 5 -0.20146724903267D-14 -0.63605544361599D-15
1 2 3 5 0.30229102445520D-14 0.57298500588092D-14
2 2 1 1 -0.46872173386637D-15 0.31053844941397D-15
2 2 2 1 -0.10350303106789D-13 -0.16680935468679D-14
2 2 3 1 -0.56112410671452D+01 -0.19434086001564D-03
2 2 1 2 0.66654192419807D-15 -0.19840354334456D-14
2 2 2 2 0.12816658763025D+02 -0.33923286536220D-17
2 2 3 2 -0.28609164507945D-14 0.17524425526646D-14
2 2 1 3 -0.10152037228167D-14 0.12376529728070D-14
2 2 2 3 0.11788646699642D-02 -0.34687062020218D+01
2 2 3 3 0.46305982542209D-14 0.85004957824525D-14
2 2 1 4 -0.13840459541380D-13 0.21456523702715D-14
2 2 2 4 -0.59859771085322D-13 0.16268123434532D-13
2 2 3 4 -0.17472100709309D-03 0.12006433030619D+01
2 2 1 5 0.11529380395890D-15 -0.24124964844240D-14
2 2 2 5 -0.34309631998207D-01 0.14746822552426D-02
2 2 3 5 -0.59188302298829D-14 -0.19315190365749D-14
3 2 1 1 0.41816925726819D-15 0.15962994413300D-14
3 2 2 1 -0.56236435707353D+01 -0.40280158274454D-03
3 2 3 1 -0.60685616953024D-15 0.49998361685642D-31
3 2 1 2 -0.32525264280806D-15 -0.18443345850808D-14
3 2 2 2 -0.32141843178206D-14 -0.17546852447157D-14
3 2 3 2 0.12816658763026D+02 0.21994122681847D-17
3 2 1 3 0.12903713492396D-13 0.93778753480033D-14
3 2 2 3 0.23942339875023D-13 0.16038502697759D-13
3 2 3 3 0.18819872350050D-03 0.10243319839665D+02
3 2 1 4 -0.30994225428442D-18 0.18178379898888D-16
3 2 2 4 0.13489074045604D-17 -0.10580903318786D-14
3 2 3 4 0.22639881622907D-14 0.59553914372886D-15
3 2 1 5 -0.61674072818251D-15 -0.26902150698818D-14
3 2 2 5 -0.14143326737317D-13 -0.19646642865743D-14
3 2 3 5 -0.34309631998172D-01 0.14746822552426D-02
1 3 1 1 -0.43477404818710D-04 -0.84828392190565D+00
1 3 2 1 0.97413285589401D-14 -0.77659929299607D-15
1 3 3 1 -0.71012162129132D-15 0.27474116460857D-14
1 3 1 2 0.45292562335158D-03 0.17045636610311D+01
1 3 2 2 0.81533586985819D-15 -0.10619965003341D-15
1 3 3 2 0.12904038671746D-13 -0.93778209476472D-14
1 3 1 3 0.10185700409641D+02 -0.11100148671990D-15
1 3 2 3 0.55664874337347D-14 -0.12605412013104D-13
1 3 3 3 0.12842383656487D-13 0.11492132660359D-13
1 3 1 4 0.19622765140035D-14 0.17637877221552D-14
1 3 2 4 -0.81294919162858D-14 0.87531694669625D-14
1 3 3 4 -0.36457282979612D-14 -0.23665451454042D-14
1 3 1 5 0.12651056213234D-03 -0.51172211154733D-01
1 3 2 5 0.49256352045169D-15 0.67387532820537D-15
1 3 3 5 0.27043965958779D-14 -0.16633265947948D-14
2 3 1 1 0.11355412705037D-13 -0.53157933031373D-14
2 3 2 1 -0.26485725472539D-13 0.14145781285884D-13
2 3 3 1 -0.12116678921182D-02 0.62733599587349D-01
2 3 1 2 0.50001139717386D-15 -0.23253212129615D-14
2 3 2 2 0.14817150066143D-02 0.34682255474761D+01
2 3 3 2 0.23942881844277D-13 -0.16038417552410D-13
2 3 1 3 -0.35870365229152D-13 0.50350630451951D-14
2 3 2 3 0.98248739868952D+01 -0.11099741765584D-14
2 3 3 3 0.81383633968115D-13 -0.18520180486483D-13
2 3 1 4 -0.85233634936424D-15 -0.63150065258629D-14
2 3 2 4 -0.61199637324307D-13 0.23108109559785D-14
2 3 3 4 0.11813920628193D+01 0.15095769606824D-03
2 3 1 5 -0.62803118648769D-14 0.41705640315866D-14
2 3 2 5 -0.11484973703742D-02 0.87194084407175D-01
2 3 3 5 -0.87481835047146D-14 -0.22197551215810D-13
3 3 1 1 0.31806790022156D-14 -0.14382113823879D-13
3 3 2 1 -0.72207529593905D-03 0.95336512648415D+00
3 3 3 1 -0.14747981760494D-13 0.13837829474401D-13
3 3 1 2 -0.16764258876345D-13 0.16223498230393D-14
3 3 2 2 -0.78782551753819D-14 -0.10276340549901D-13
3 3 3 2 0.18819872350050D-03 -0.10243319839665D+02
3 3 1 3 0.21661311102894D-13 -0.31432075141564D-13
3 3 2 3 0.71754560765505D-13 -0.49574672047356D-14
3 3 3 3 0.25682609960848D+02 0.99872883320276D-15
3 3 1 4 0.19902413342078D-14 0.61154473142052D-15
3 3 2 4 0.20348620927317D+01 0.21392209660636D-03
3 3 3 4 0.24552216874699D-13 0.49956026556018D-14
3 3 1 5 -0.12607967698334D-13 0.66671373832304D-15
3 3 2 5 -0.54836009523617D-14 0.14245732177081D-14
3 3 3 5 0.21988705528532D-03 0.10629356716957D+01
1 4 1 1 -0.43477404710108D-04 -0.84828392190566D+00
1 4 2 1 0.23920650638561D-14 -0.17820875538909D-14
1 4 3 1 -0.35821285129650D-14 0.19646989262175D-16
1 4 1 2 0.45292562334085D-03 0.17045636610312D+01
1 4 2 2 -0.13839919321023D-13 -0.21456970671610D-14
1 4 3 2 -0.30993597444274D-18 -0.18184621570503D-16
1 4 1 3 0.19622765140035D-14 -0.17637877221552D-14
1 4 2 3 -0.85233634936424D-15 0.63150065258629D-14
1 4 3 3 0.19902413342078D-14 -0.61154473142052D-15
1 4 1 4 0.10185700409641D+02 0.22356277170165D-18
1 4 2 4 -0.22507849048230D-15 -0.16648528947457D-15
1 4 3 4 -0.98315617314669D-14 -0.11183475169750D-15
1 4 1 5 0.12651056229561D-03 -0.51172211154724D-01
1 4 2 5 -0.17744672253179D-13 -0.30871037519830D-14
1 4 3 5 -0.23474082476064D-18 -0.17238466439352D-16
2 4 1 1 0.36413605698882D-14 -0.14166696075059D-13
2 4 2 1 -0.26268111842320D-02 0.12793742774770D+00
2 4 3 1 0.30646746980414D-18 -0.45948311927253D-15
2 4 1 2 -0.16582978709036D-13 0.15178814513876D-14
2 4 2 2 -0.59859772795558D-13 -0.16268152250425D-13
2 4 3 2 0.17010796856056D-17 0.10580709990371D-14
2 4 1 3 -0.81294919162858D-14 -0.87531694669625D-14
2 4 2 3 -0.61199637324307D-13 -0.23108109559785D-14
2 4 3 3 0.20348620927317D+01 -0.21392209660636D-03
2 4 1 4 -0.27787577510898D-15 0.22201651927332D-15
2 4 2 4 0.25682609960848D+02 0.88881805544170D-15
2 4 3 4 -0.62349429354203D-14 0.22240946471056D-15
2 4 1 5 -0.15861246911406D-13 0.70066722408958D-15
2 4 2 5 0.25471856448038D-13 0.89462098212707D-14
2 4 3 5 0.11702145967349D-17 -0.88207326822287D-15
3 4 1 1 0.10338250272817D-13 -0.48545364278523D-14
3 4 2 1 0.10222449342034D-14 0.15152560889309D-13
3 4 3 1 0.47615668491899D-14 -0.23811472719790D-14
3 4 1 2 0.49124205330722D-15 -0.22375342969954D-14
3 4 2 2 -0.17472100709309D-03 -0.12006433030619D+01
3 4 3 2 0.22641449156156D-14 -0.59555100627227D-15
3 4 1 3 -0.36457282979612D-14 0.23665451454042D-14
3 4 2 3 0.11813920628193D+01 -0.15095769606824D-03
3 4 3 3 0.24552216874699D-13 -0.49956026556018D-14
3 4 1 4 -0.97186425181061D-14 0.16647852317704D-15
3 4 2 4 -0.32881378554998D-13 -0.27790682654127D-15
3 4 3 4 0.98248739868952D+01 -0.22028220025171D-15
3 4 1 5 -0.62998150324265D-14 0.37749300845824D-14
3 4 2 5 -0.96804776642486D-03 0.35024571341591D+00
3 4 3 5 0.30939818507016D-14 -0.74408712973894D-15
1 5 1 1 -0.15430832317772D-02 0.10055882086698D-05
1 5 2 1 0.15576385440938D-14 -0.90803753747501D-15
1 5 3 1 -0.18542166005671D-14 -0.29154581270396D-14
1 5 1 2 -0.11730895959419D+02 -0.33880729602223D-03
1 5 2 2 -0.40565092158110D-15 -0.47174438244584D-15
1 5 3 2 -0.61669743818433D-15 0.26902187969033D-14
1 5 1 3 0.24846848191404D-03 0.10200801059565D+00
1 5 2 3 0.25318864209679D-14 -0.20973199628686D-14
1 5 3 3 0.53386844672689D-14 -0.21354082945683D-14
1 5 1 4 0.12651056229561D-03 0.51172211154724D-01
1 5 2 4 -0.15861246911406D-13 -0.70066722408958D-15
1 5 3 4 -0.62998150324265D-14 -0.37749300845824D-14
1 5 1 5 0.23056939259413D+02 -0.55497351906706D-16
1 5 2 5 0.14937029205847D-13 0.57724508834787D-14
1 5 3 5 -0.84668507686376D-15 -0.67424070676835D-14
2 5 1 1 -0.56788116553223D-14 -0.49719483318762D-15
2 5 2 1 -0.45219921604417D-14 0.18062789397329D-14
2 5 3 1 -0.14574399212370D+01 0.12676250461023D-03
2 5 1 2 0.18575792065916D-14 -0.59368579197453D-14
2 5 2 2 -0.34158411455190D-01 -0.14703628693798D-02
2 5 3 2 -0.14143273400736D-13 0.19646674638124D-14
2 5 1 3 -0.44172335613853D-15 0.38711473588683D-14
2 5 2 3 -0.13666413602853D-02 -0.87884224908392D-01
2 5 3 3 0.14496176324197D-13 -0.14166055926353D-14
2 5 1 4 -0.17744672253179D-13 0.30871037519830D-14
2 5 2 4 0.25471856448038D-13 -0.89462098212707D-14
2 5 3 4 -0.96804776642486D-03 -0.35024571341591D+00
2 5 1 5 0.31812819175272D-13 0.46787954307080D-14
2 5 2 5 0.93843510064817D+01 0.22245003953124D-15
2 5 3 5 -0.33204175284227D-13 -0.30223615392854D-13
3 5 1 1 -0.42248259219596D-14 0.56231228744120D-14
3 5 2 1 -0.14699179569785D+01 -0.84286307687406D-04
3 5 3 1 -0.22192307396425D-14 0.28540075159827D-30
3 5 1 2 0.30224528024837D-14 -0.57299025456743D-14
3 5 2 2 -0.59187756590415D-14 0.19315223208279D-14
3 5 3 2 -0.34158411455154D-01 -0.14703628693798D-02
3 5 1 3 0.27043965958779D-14 0.16633265947948D-14
3 5 2 3 -0.87481835047146D-14 0.22197551215810D-13
3 5 3 3 0.21988705528532D-03 -0.10629356716957D+01
3 5 1 4 -0.23474082476064D-18 0.17238466439352D-16
3 5 2 4 0.11702145967349D-17 0.88207326822287D-15
3 5 3 4 0.30939818507016D-14 0.74408712973894D-15
3 5 1 5 -0.21788533485610D-14 0.64648661080265D-14
3 5 2 5 -0.32649312853701D-13 0.30000731615349D-13
3 5 3 5 0.93843510064837D+01 0.23407521827133D-15
# Crystalline AlAs : computation of the response to atomic displacements, at q=M
ndtset 2
#Ground state calculation
kptopt1 1 # Automatic generation of k points, taking
# into account the symmetry
tolvrs1 1.0d-4 # SCF stopping criterion
iscf1 5 # Self-consistent calculation, using algorithm 5
#Response Function calculation : phonon at M
rfphon2 1 # Activate the calculation of the atomic dispacement perturbations
rfatpol2 1 5 # All the atoms will be displaced
rfdir2 1 1 1 # Need to consider the perturbation in the x-direction only
nqpt2 1
qpt2 0.0 0.5 0.5 # This is a calculation at the M point
getwfk2 1 # Uses as input wfs the output wfs of the dataset 1
kptopt2 2 # Automatic generation of k points,
# no use of symmetries to decrease
# the size of the k point set.
tolvrs2 1.0d-4
iscf2 5 # Self-consistent calculation, using algorithm 5
#######################################################################
#Common input variables
#Definition of the unit cell
acell 3*7.5589 # This is equivalent to 7.5589 7.5589 7.5589
rprim 1 0 0
0 1 0
0 0 1
#Definition of the atom types
ntypat 3 # There are three types of atom
znucl 56 22 8 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, type 1 is the Ba,
# type 2 is the Ti,type 3 is the O.
#Definition of the atoms
natom 5 # There are five atoms
typat 1 2 3 3 3 # The first is of type 1 (Ba), the second is of type 2 (Ti)
# the third fourth fifth is of type 3(O).
xred # This keyword indicate that the location of the atoms
# will follow, one triplet of number for each atom
0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1.
0.5 0.5 0.5 # Triplet giving the REDUCED coordinate of atom 2.
0.5 0.5 0.0 # Triplet giving the REDUCED coordinate of atom 3.
0.5 0.0 0.5 # Triplet giving the REDUCED coordinate of atom 4.
0.0 0.5 0.5 # Triplet giving the REDUCED coordinate of atom 5.
#Gives the number of band, explicitely (do not take the default)
nband 20 # For an insulator (if described correctly as an insulator
# by DFT), there is no need to include conduction bands
# in response-function calculations
#Exchange-correlation functional
ixc 5 #
#Definition of the planewave basis set
ecut 10 # Maximal kinetic energy cut-off, in Hartree
#Definition of the k-point grid
#kptrlatt -6 6 6 # In cartesian coordinates, this grid is simple cubic, and
# 6 -6 6 # actually corresponds to the so-called 8x8x8 Monkhorst-Pack grid.
# 6 6 -6 # It might as well be obtained through the use of
# ngkpt, nshiftk and shiftk .
ngkpt 6 6 6
nshiftk 1
shiftk 0.5 0.5 0.5
#Definition of the SCF procedure
nstep 20 # Maximal number of SCF cycles
diemac 4.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the "dielng" input variable section.
# The dielectric constant of AlAs is smaller that the one of Si (=12).
- mrgddb, Yongting Ma, 07/23/2004
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