how to prepare pos.con file?

[Hongbo]

I don't know how to prepare pos.pon file. I didn't find information about it on website. I don't know the meaning of parameters in pos.con. Could anyone help me about that?

[graeme]

The .con format is a bit of a strange and poorly defined format. My suggestion is to make a POSCAR file and then convert it to .con with the vasp2con.pl script in the vtstscripts: https://theory.cm.utexas.edu/vtsttools/scripts.html

I can also briefly explain the con format here:

Generated by ASE (comment line 1)
0.0000 TIME (comment line 2)
4.761821 6.071413 10.432752 (length of the lattice vectors)
90.000000 90.000000 90.000000 (angles between the lattice vectors)
0 0 (ignore this line)
0 0 0 (ignore this line as well)
4 (number of atom types)
4 3 16 4 (number of each type of atom)
55.845 6.94 15.999 30.973761998 (mass of each atom type)
Fe (name of first atom type)
Coordinates of Component 1
2.26695494268534414 4.55355956597590517 8.14383544805019177 0 0 (Following lines: Cartesian position of atom, flag to indicate if the atom is free or frozen, and then the atom number which is only to help read the file)
4.64786560396941528 1.51785318865863506 7.50529187675192944 0 1
0.11395571859872750 4.55355956597590517 2.92745967311615152 0 2
2.49486637988279902 1.51785318865863506 2.28891610181788874 1 3
Li
Coordinates of Component 2
0.00000000000000000 0.00000000000000000 0.00000000000000000 0 4
2.38091066128407158 3.03570637731727011 5.21637577493404070 0 5
2.38091066128407158 0.00000000000000000 5.21637577493404070 0 6
O
Coordinates of Component 3
3.59489550370765487 1.51785318865863506 4.21330771997170039 0 7
1.36472703914397853 2.75887772197101810 8.69895190786682271 0 8
1.36472703914397853 0.27682865534625251 8.69895190786682271 0 9
3.54783648014455988 1.51785318865863506 9.42968349490574020 0 10
1.39430767962060687 1.51785318865863506 0.45826880957964422 0 11
1.21398484242358351 4.55355956597590517 1.00306805496233920 0 12
3.39709428342416375 5.79458409928828733 1.73379964200125558 0 13
3.74563770042805100 3.31253503266352256 6.95017541693529850 0 14
1.01618362214009239 2.75887772197101810 3.48257613293278379 0 15
1.01618362214009239 0.27682865534625251 3.48257613293278379 0 16
3.39709428342416375 3.31253503266352256 1.73379964200125558 0 17
3.77521834090467756 4.55355956597590517 4.75810696535439792 0 18
0.98660298166346516 1.51785318865863506 5.67464458451368436 0 19
1.16692581886048807 4.55355956597590517 6.21944382989638100 0 20
3.74563770042805100 5.79458409928828733 6.95017541693529850 0 21
3.36751364294753719 4.55355956597590517 9.97448274028843862 0 22
P
Coordinates of Component 4
2.76164664965678375 4.55355956597590517 0.98447017764423483 0 23
0.38073598837274508 1.51785318865863506 4.23190559728980631 0 24
4.38108533419543100 4.55355956597590517 6.20084595257827420 0 25
2.00017467291132656 1.51785318865863506 9.44828137222384790 0 26

[Hongbo]

The .con format is a bit of a strange and poorly defined format. My suggestion is to make a POSCAR file and then convert it to .con with the vasp2con.pl script in the vtstscripts: https://theory.cm.utexas.edu/vtsttools/scripts.html

I can also briefly explain the con format here:

Generated by ASE (comment line 1)
0.0000 TIME (comment line 2)
4.761821 6.071413 10.432752 (length of the lattice vectors)
90.000000 90.000000 90.000000 (angles between the lattice vectors)
0 0 (ignore this line)
0 0 0 (ignore this line as well)
4 (number of atom types)
4 3 16 4 (number of each type of atom)
55.845 6.94 15.999 30.973761998 (mass of each atom type)
Fe (name of first atom type)
Coordinates of Component 1
2.26695494268534414 4.55355956597590517 8.14383544805019177 0 0 (Following lines: Cartesian position of atom, flag to indicate if the atom is free or frozen, and then the atom number which is only to help read the file)
4.64786560396941528 1.51785318865863506 7.50529187675192944 0 1
0.11395571859872750 4.55355956597590517 2.92745967311615152 0 2
2.49486637988279902 1.51785318865863506 2.28891610181788874 1 3
Li
Coordinates of Component 2
0.00000000000000000 0.00000000000000000 0.00000000000000000 0 4
2.38091066128407158 3.03570637731727011 5.21637577493404070 0 5
2.38091066128407158 0.00000000000000000 5.21637577493404070 0 6
O
Coordinates of Component 3
3.59489550370765487 1.51785318865863506 4.21330771997170039 0 7
1.36472703914397853 2.75887772197101810 8.69895190786682271 0 8
1.36472703914397853 0.27682865534625251 8.69895190786682271 0 9
3.54783648014455988 1.51785318865863506 9.42968349490574020 0 10
1.39430767962060687 1.51785318865863506 0.45826880957964422 0 11
1.21398484242358351 4.55355956597590517 1.00306805496233920 0 12
3.39709428342416375 5.79458409928828733 1.73379964200125558 0 13
3.74563770042805100 3.31253503266352256 6.95017541693529850 0 14
1.01618362214009239 2.75887772197101810 3.48257613293278379 0 15
1.01618362214009239 0.27682865534625251 3.48257613293278379 0 16
3.39709428342416375 3.31253503266352256 1.73379964200125558 0 17
3.77521834090467756 4.55355956597590517 4.75810696535439792 0 18
0.98660298166346516 1.51785318865863506 5.67464458451368436 0 19
1.16692581886048807 4.55355956597590517 6.21944382989638100 0 20
3.74563770042805100 5.79458409928828733 6.95017541693529850 0 21
3.36751364294753719 4.55355956597590517 9.97448274028843862 0 22
P
Coordinates of Component 4
2.76164664965678375 4.55355956597590517 0.98447017764423483 0 23
0.38073598837274508 1.51785318865863506 4.23190559728980631 0 24
4.38108533419543100 4.55355956597590517 6.20084595257827420 0 25
2.00017467291132656 1.51785318865863506 9.44828137222384790 0 26

Thank you very much. It's very helpful.