Please help me understand VASP's conversion from cartesian to fractional coordinates.

Queries about input and output files, running specific calculations, etc.


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Sharani
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Please help me understand VASP's conversion from cartesian to fractional coordinates.

#1 Post by Sharani » Tue Jul 06, 2010 10:34 pm

Hello,
I'm trying to run a static calculation on a 155-atom metal-organic framework. VASP converts the cartesian coordinates of the atoms provided in the POSCAR file into fractional coordinates, as displayed in the OUTCAR as well as the CONTCAR file. But the fractional coordinates are not what I expect them to be.

From what I understand, the conversion is performed using the following system of equations:
Cart1 = Frac1 * Lat.Vect.1x + Frac2 * Lat.Vect.2x + Frac3 * Lat.Vect.3x
Cart2 = Frac1 * Lat.Vect.1y + Frac2 * Lat.Vect.2y + Frac3 * Lat.Vect.3y
Cart3 = Frac1 * Lat.Vect.1z + Frac3 * Lat.Vect.2z + Frac3 * Lat.Vect.3z
where the cartesian coordinates of the atom are Cart1, Cart2, Cart3; the fractional coordinates of the atom are Frac1, Frac2, Frac3; and the cartesian components of the three lattice vectors are:
Lattice Vector 1 = (Lat.Vect.1x, Lat.Vect.1y, Lat.Vect.1z)
Lattice Vector 2 = (Lat.Vect.2x, Lat.Vect.2y, Lat.Vect.2z)
Lattice Vector 3 = (Lat.Vect.3x, Lat.Vect.3y, Lat.Vect.3z)

In that case, the fractional coordinates of the second atom with cartesian coordinates = 5.836, 7.723, 0.000 (highlighted in bold below) should be 0.499965, 0.499979,0.0. However, the CONTCAR file states the fractional coordinates as 0.836, 0.723, 0.000 (highlighted in bold below). Also, these values don't correspond to coordinates obtained upon translations by integral multiples of the lattice vectors. I have tried to manually calculate the fractional coordinates of several atoms but they don't match those calculated by VASP. In cases where the atoms lie outside the unit cell, I have translated the coordinates along the lattice vectors but they still don't match the values in CONTCAR. Please help me understand how VASP has performed the conversion. The POSCAR and CONTCAR files are copied below.
--------------------------------------------------------------------
POSCAR:

SYSTEM = MOF:
1.0
11.568985863 0.000000000 0.000000000
0.103825836 15.446639584 0.000000000
4.034078490 4.813769715 20.237589298
10 10 14 7 80 34
Cartesian
2.18500 10.10300 8.64800
5.83600 7.72300 0.00000
13.62600 25.60400 11.58900
13.85700 25.55000 8.64800
13.75400 10.10300 8.64800
2.28800 25.55000 8.64800
13.52200 10.15800 11.58900
9.48800 5.34400 -8.64800
2.05700 25.60400 11.58900
1.95300 10.15800 11.58900
9.82500 11.56800 0.70000
10.80100 14.16400 0.56900
9.18800 16.16200 -0.52400
6.63900 15.55200 -1.46500
5.69000 12.93500 -1.32000
1.84700 3.87900 -0.70000
0.87100 1.28300 -0.56900
2.48400 -0.71600 0.52400
5.03300 -0.10600 1.46500
5.98200 2.51200 1.32000
3.40500 24.09900 11.83500
3.53200 24.20800 9.61900
3.42200 11.53200 11.36200
3.57100 11.50100 9.14300
12.38900 24.17500 8.87600
12.24000 24.20600 11.09500
12.40600 11.60800 8.40300
12.27900 11.49900 10.61900
14.97400 24.09900 11.83500
0.83700 11.60800 8.40300
3.42800 8.76200 9.61900
12.38300 26.94500 10.61900
15.09500 26.97900 11.36200
0.71600 8.72900 8.87600
2.82600 9.60200 6.80600
5.40300 9.42600 0.95500
5.00700 6.68400 1.49400
8.84600 5.84500 -6.80600
6.27000 6.02100 -0.95500
6.66600 8.76300 -1.49400
12.98400 26.10500 13.43200
3.83900 23.70700 10.73800
4.79200 22.54600 10.70400
5.54700 22.32000 9.58300
6.36900 21.20500 9.49200
6.42000 20.29800 10.53600
5.64100 20.53300 11.65700
4.87200 21.63900 11.77200
7.21600 19.05800 10.37800
6.59300 17.83400 10.51800
7.23000 16.62500 10.25400
6.45800 15.36200 10.31500
6.38600 14.54000 9.21000
5.55300 13.42700 9.19200
4.81400 13.10300 10.30900
4.92300 13.88100 11.44600
5.72600 15.01700 11.44000
3.86200 11.94700 10.26100
4.10500 9.71800 6.50200
4.62200 9.41900 5.32500
3.83500 8.90700 4.33500
2.50300 8.69400 4.66500
2.10500 9.03200 5.93200
4.38700 8.55200 2.96500
4.76900 9.53900 2.18600
4.59400 10.94800 2.48500
5.06100 11.58000 1.44700
6.18000 10.61600 0.76300
4.99600 10.67500 0.21200
6.91400 10.92700 -0.33600
5.47700 11.00400 -1.05200
7.76900 12.24200 -0.30400
9.04000 12.54800 0.16600
9.51400 13.85300 0.09300
8.71400 14.85300 -0.44900
7.44200 14.54600 -0.92100
6.97000 13.24200 -0.84600
4.99700 5.36500 1.62500
3.99200 5.02100 2.69800
4.06200 6.14100 3.54200
4.43100 7.21500 2.62900
7.56800 5.72900 -6.50200
7.05100 6.02700 -5.32500
7.83800 6.53900 -4.33500
9.16900 6.75300 -4.66500
9.56800 6.41400 -5.93200
7.28500 6.89500 -2.96500
6.90400 5.90700 -2.18600
7.07800 4.49900 -2.48500
6.61200 3.86700 -1.44700
5.49300 4.83100 -0.76300
6.67700 4.77200 -0.21200
4.75900 4.51900 0.33600
6.19600 4.44300 1.05200
3.90400 3.20500 0.30400
2.63200 2.89800 -0.16600
2.15900 1.59400 -0.09300
2.95800 0.59300 0.44900
4.23000 0.90000 0.92100
4.70300 2.20500 0.84600
6.67600 10.08200 -1.62500
7.68100 10.42600 -2.69800
7.61100 9.30600 -3.54200
7.24200 8.23200 -2.62900
8.59500 16.64900 9.86000
9.21700 17.87300 9.72000
8.58100 19.08200 9.98300
9.35300 20.34500 9.92300
9.42500 21.16700 11.02800
10.25800 22.28000 11.04600
10.99700 22.60500 9.92900
10.88800 21.82600 8.79100
10.08500 20.69000 8.79700
11.94900 23.76100 9.97700
11.97200 12.00000 9.50000
11.01800 13.16100 9.53400
10.26400 13.38700 10.65500
9.44100 14.50300 10.74600
9.39000 15.41000 9.70200
10.17000 15.17400 8.58100
10.93900 14.06800 8.46500
5.50600 22.93400 8.85800
6.89500 21.06300 8.71400
5.64500 19.90000 12.36300
4.38800 21.80200 12.57400
5.68900 17.81500 10.80700
6.91600 14.73700 8.44700
5.49400 12.89100 8.41100
4.45000 13.63900 12.23400
5.77400 15.56300 12.21800
4.69200 10.03700 7.17600
5.54700 9.56400 5.16500
1.89200 8.32800 4.03700
1.21200 8.82000 6.17700
4.22100 11.33000 3.27000
5.09200 12.57700 1.38600
6.98100 5.40900 -7.17600
6.12600 5.88300 -5.16500
9.78100 7.11800 -4.03700
10.46000 6.62600 -6.17700
7.45200 4.11700 -3.27000
6.58100 2.86900 -1.38600
3.44300 4.24800 2.78100
3.92000 6.18600 4.47900
8.23000 11.19900 -2.78100
7.75300 9.26100 -4.47900
10.12200 17.89200 9.43100
8.89400 20.97000 11.79100
10.31700 22.81700 11.82700
11.36100 22.06800 8.00400
10.03700 20.14400 8.02000
10.30500 12.77300 11.38000
8.91600 14.64400 11.52300
10.16500 15.80800 7.87500
11.42300 13.90500 7.66400

--------------------------------------------------------------------
CONTCAR:

SYSTEM = MOF:
1.00000000000000
11.5689858630000000 0.0000000000000000 0.0000000000000000
0.1038258360000000 15.4466395839999997 0.0000000000000000
4.0340784899999997 4.8137697150000003 20.2375892979999996
10 10 14 7 80 34
Direct
0.1850000000000023 0.1029999999999944 0.6479999999999961
0.8359999999999985 0.7229999999999990 0.0000000000000000
0.6260000000000048 0.6039999999999992 0.5889999999999986
0.8569999999999993 0.5499999999999972 0.6479999999999961
0.7540000000000049 0.1029999999999944 0.6479999999999961
0.2879999999999967 0.5499999999999972 0.6479999999999961
0.5220000000000056 0.1580000000000013 0.5889999999999986
0.4879999999999995 0.3439999999999941 0.3520000000000039
0.0570000000000022 0.6039999999999992 0.5889999999999986
0.9530000000000030 0.1580000000000013 0.5889999999999986
0.8250000000000028 0.5679999999999978 0.7000000000000028
0.8010000000000019 0.1640000000000015 0.5690000000000026
0.1880000000000024 0.1620000000000061 0.4759999999999991
0.6389999999999958 0.5519999999999925 0.5349999999999966
0.6899999999999977 0.9350000000000023 0.6799999999999997
0.8470000000000013 0.8789999999999978 0.2999999999999972
0.8710000000000022 0.2830000000000013 0.4309999999999974
0.4840000000000018 0.2839999999999989 0.5240000000000009
0.0330000000000013 0.8939999999999984 0.4650000000000034
0.9819999999999993 0.5120000000000005 0.3200000000000003
0.4050000000000011 0.0990000000000038 0.8350000000000080
0.5319999999999965 0.2079999999999984 0.6189999999999998
0.4219999999999970 0.5319999999999965 0.3619999999999948
0.5709999999999980 0.5010000000000048 0.1430000000000007
0.3889999999999958 0.1749999999999972 0.8760000000000048
0.2399999999999949 0.2060000000000031 0.0949999999999989
0.4060000000000059 0.6080000000000041 0.4030000000000058
0.2789999999999964 0.4989999999999952 0.6189999999999998
0.9740000000000038 0.0990000000000038 0.8350000000000080
0.8370000000000033 0.6080000000000041 0.4030000000000058
0.4279999999999973 0.7620000000000005 0.6189999999999998
0.3829999999999956 0.9449999999999932 0.6189999999999998
0.0949999999999989 0.9789999999999992 0.3619999999999948
0.7160000000000011 0.7289999999999992 0.8760000000000048
0.8260000000000005 0.6020000000000039 0.8059999999999974
0.4030000000000058 0.4260000000000019 0.9549999999999983
0.0070000000000050 0.6839999999999975 0.4939999999999998
0.8460000000000036 0.8449999999999989 0.1940000000000026
0.2699999999999960 0.0210000000000008 0.0450000000000017
0.6659999999999968 0.7630000000000052 0.5060000000000002
0.9839999999999947 0.1050000000000040 0.4320000000000022
0.8389999999999986 0.7069999999999936 0.7379999999999995
0.7920000000000016 0.5459999999999923 0.7040000000000077
0.5469999999999970 0.3199999999999932 0.5829999999999984
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0.8139999999999930 0.1029999999999944 0.3089999999999975
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0.7259999999999991 0.0169999999999959 0.4399999999999977
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0.4230000000000018 0.9050000000000011 0.6640000000000015

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0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00

Thank you very much for your help!

Regards,
Sharani
Last edited by Sharani on Tue Jul 06, 2010 10:34 pm, edited 1 time in total.
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support_vasp
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Re: Please help me understand VASP's conversion from cartesian to fractional coordinates.

#2 Post by support_vasp » Thu Sep 12, 2024 8:52 am

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP

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