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Re: [abinit-forum] Problem about Fddd Please help us


Chronological Thread 
  • From: Masatake Takahashi <masatake@iis.u-tokyo.ac.jp>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] Problem about Fddd Please help us
  • Date: Mon, 27 Oct 2003 17:44:15 +0900
Hello ABINIT user

I have obtained right lattice cordination of Na2SO4 using a software, VASP.

For compariosn,
ABINIT input file, output file and VASP output file were attached as follows.

I'm afraid I don't have enough time to find the solution,
but I hope this infomation would help you.

ABINIT input file
------------------------------------
natom 76 "Attention !! Please read Dr. Mikami's e-mail at 10/24"
natrd 3
ntypat 3
typat 1 2 3
brvlatt 3
spgaxor 1 #abc to abc
spgorig 2 #origin choice
acell 11.07 23.24 18.55
angdeg 90 90 90
chkprim 0
znucl 11 16 8
xred
0.125 0.125 0.44
0.125 0.125 0.125
0.981 0.06 0.2
ecut 20
spgroup 70 #orthorhombic structure
toldfe 1.0d-6
dimac 1.0
diemix 0.5
#kptopt 1
#ngkpt 2 2 2
------------------------------------


-------------------------------------------------------------------
From ABINIT .out file

typat 1 2 3
znucl 11 16 8 #1=Na 2=S 3=O

typat 1 2 3 1 2 3 1 2 3 1 2 3 1 2 3 1 2 3 1 2
3 1 2 3 3 3 3 3 1 2 3 1 2 3 1 2 3 1 2 3
1 3 1 3 1 3 1 3 1 2 3 1 2 3 1 2 3 1 2 3
3 3 3 3 1 2 3 1 2 3 1 2 3 1 2 3

xred 1.2500000000E-01 1.2500000000E-01 4.4000000000E-01
1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
9.8100000000E-01 6.0000000000E-02 2.0000000000E-01
6.2500000000E-01 6.2500000000E-01 4.4000000000E-01
6.2500000000E-01 6.2500000000E-01 1.2500000000E-01
7.6900000000E-01 6.9000000000E-01 2.0000000000E-01
6.2500000000E-01 1.2500000000E-01 3.1000000000E-01
6.2500000000E-01 1.2500000000E-01 6.2500000000E-01
7.6900000000E-01 6.0000000000E-02 5.5000000000E-01
1.2500000000E-01 6.2500000000E-01 3.1000000000E-01
1.2500000000E-01 6.2500000000E-01 6.2500000000E-01
9.8100000000E-01 6.9000000000E-01 5.5000000000E-01
1.2500000000E-01 1.2500000000E-01 5.6000000000E-01
1.2500000000E-01 1.2500000000E-01 8.7500000000E-01
2.6900000000E-01 1.9000000000E-01 8.0000000000E-01
3.7500000000E-01 1.2500000000E-01 8.1000000000E-01
3.7500000000E-01 1.2500000000E-01 1.2500000000E-01
2.3100000000E-01 6.0000000000E-02 5.0000000000E-02
1.2500000000E-01 1.2500000000E-01 6.9000000000E-01
1.2500000000E-01 1.2500000000E-01 3.7500000000E-01
9.8100000000E-01 1.9000000000E-01 4.5000000000E-01
8.7500000000E-01 1.2500000000E-01 4.4000000000E-01
8.7500000000E-01 1.2500000000E-01 1.2500000000E-01
1.9000000000E-02 6.0000000000E-02 2.0000000000E-01
4.8100000000E-01 5.6000000000E-01 2.0000000000E-01
2.6900000000E-01 1.9000000000E-01 2.0000000000E-01
2.6900000000E-01 5.6000000000E-01 5.5000000000E-01
4.8100000000E-01 1.9000000000E-01 5.5000000000E-01
6.2500000000E-01 6.2500000000E-01 5.6000000000E-01
6.2500000000E-01 6.2500000000E-01 8.7500000000E-01
7.6900000000E-01 6.9000000000E-01 8.0000000000E-01
8.7500000000E-01 6.2500000000E-01 8.1000000000E-01
8.7500000000E-01 6.2500000000E-01 1.2500000000E-01
7.3100000000E-01 5.6000000000E-01 5.0000000000E-02
6.2500000000E-01 6.2500000000E-01 6.9000000000E-01
6.2500000000E-01 6.2500000000E-01 3.7500000000E-01
4.8100000000E-01 6.9000000000E-01 4.5000000000E-01
3.7500000000E-01 6.2500000000E-01 4.4000000000E-01
3.7500000000E-01 6.2500000000E-01 1.2500000000E-01
5.1900000000E-01 5.6000000000E-01 2.0000000000E-01
1.2500000000E-01 6.2500000000E-01 9.4000000000E-01
9.8100000000E-01 5.6000000000E-01 7.0000000000E-01
6.2500000000E-01 1.2500000000E-01 9.4000000000E-01
7.6900000000E-01 1.9000000000E-01 7.0000000000E-01
6.2500000000E-01 6.2500000000E-01 8.1000000000E-01
7.6900000000E-01 5.6000000000E-01 5.0000000000E-02
1.2500000000E-01 1.2500000000E-01 8.1000000000E-01
9.8100000000E-01 1.9000000000E-01 5.0000000000E-02
1.2500000000E-01 6.2500000000E-01 6.0000000000E-02
1.2500000000E-01 6.2500000000E-01 3.7500000000E-01
2.6900000000E-01 6.9000000000E-01 3.0000000000E-01
3.7500000000E-01 6.2500000000E-01 3.1000000000E-01
3.7500000000E-01 6.2500000000E-01 6.2500000000E-01
2.3100000000E-01 5.6000000000E-01 5.5000000000E-01
1.2500000000E-01 6.2500000000E-01 1.9000000000E-01
1.2500000000E-01 6.2500000000E-01 8.7500000000E-01
9.8100000000E-01 6.9000000000E-01 9.5000000000E-01
8.7500000000E-01 6.2500000000E-01 9.4000000000E-01
8.7500000000E-01 6.2500000000E-01 6.2500000000E-01
1.9000000000E-02 5.6000000000E-01 7.0000000000E-01
4.8100000000E-01 6.0000000000E-02 7.0000000000E-01
2.6900000000E-01 6.9000000000E-01 7.0000000000E-01
2.6900000000E-01 6.0000000000E-02 5.0000000000E-02
4.8100000000E-01 6.9000000000E-01 5.0000000000E-02
6.2500000000E-01 1.2500000000E-01 6.0000000000E-02
6.2500000000E-01 1.2500000000E-01 3.7500000000E-01
7.6900000000E-01 1.9000000000E-01 3.0000000000E-01
8.7500000000E-01 1.2500000000E-01 3.1000000000E-01
8.7500000000E-01 1.2500000000E-01 6.2500000000E-01
7.3100000000E-01 6.0000000000E-02 5.5000000000E-01
6.2500000000E-01 1.2500000000E-01 1.9000000000E-01
6.2500000000E-01 1.2500000000E-01 8.7500000000E-01
4.8100000000E-01 1.9000000000E-01 9.5000000000E-01
3.7500000000E-01 1.2500000000E-01 9.4000000000E-01
3.7500000000E-01 1.2500000000E-01 6.2500000000E-01
5.1900000000E-01 6.0000000000E-02 7.0000000000E-01

--------------------------------------------------------------------------

-------------------------------------------
From VASP output file

"natom is 56"

Na1 0.12500 0.12500 0.44000
Na2 -0.37500 0.12500 0.31000
Na3 -0.12500 -0.12500 0.56000
Na4 0.37500 -0.12500 -0.31000
Na5 0.12500 -0.37500 -0.06000
Na6 -0.37500 -0.37500 -0.19000
Na7 -0.12500 0.37500 0.06000
Na8 0.37500 0.37500 0.19000
Na9 -0.37500 0.12500 -0.06000
Na10 0.12500 0.12500 -0.19000
Na11 0.37500 -0.12500 0.06000
Na12 -0.12500 -0.12500 0.19000
Na13 -0.37500 -0.37500 0.44000
Na14 0.12500 -0.37500 0.31000
Na15 0.37500 0.37500 0.56000
Na16 -0.12500 0.37500 -0.31000
S1 0.12500 0.12500 0.12500
S2 -0.12500 -0.12500 -0.12500
S3 0.12500 -0.37500 -0.37500
S4 -0.12500 0.37500 0.37500
S5 -0.37500 0.12500 -0.37500
S6 0.37500 -0.12500 0.37500
S7 -0.37500 -0.37500 0.12500
S8 0.37500 0.37500 -0.12500
O1 -0.01900 0.06000 0.20000
O2 -0.23100 -0.31000 0.20000
O3 -0.23100 0.06000 0.55000
O4 -0.01900 -0.31000 0.55000
O5 0.01900 -0.06000 -0.20000
O6 0.23100 0.31000 -0.20000
O7 0.23100 -0.06000 0.45000
O8 0.01900 0.31000 0.45000
O9 -0.01900 0.56000 -0.30000
O10 -0.23100 0.19000 -0.30000
O11 -0.23100 0.56000 0.05000
O12 -0.01900 0.19000 0.05000
O13 0.01900 0.44000 0.30000
O14 0.23100 -0.19000 0.30000
O15 0.23100 0.44000 -0.05000
O16 0.01900 -0.19000 -0.05000
O17 0.48100 0.06000 -0.30000
O18 0.26900 -0.31000 -0.30000
O19 0.26900 0.06000 0.05000
O20 0.48100 -0.31000 0.05000
O21 0.51900 -0.06000 0.30000
O22 -0.26900 0.31000 0.30000
O23 -0.26900 -0.06000 -0.05000
O24 0.51900 0.31000 -0.05000
O25 0.48100 0.56000 0.20000
O26 0.26900 0.19000 0.20000
O27 0.26900 0.56000 0.55000
O28 0.48100 0.19000 0.55000
O29 0.51900 0.44000 -0.20000
O30 -0.26900 -0.19000 -0.20000
O31 -0.26900 0.44000 0.45000
O32 0.51900 -0.19000 0.45000
-------------------------------------------------------------------

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