This thread is locked.Only browsing is available.
Top Page > Browsing
Sign of force difference between *.out and *.md
Date: 2015/11/05 15:00
Name: sung mo Kang   <darksight@snu.ac.kr>

hello, i am a beginner of openmx program.

when i practiced some calculation, i noticed that in *.out and *.md the sign of force is different between the two files.

here is the example.

in *.md

Cr 0.00013 0.00022 3.79725 -0.00002 0.00001 -0.00002
Cr 0.00059 3.86894 3.79560 -0.00000 -0.00001 0.00001
Cr 3.34982 5.80213 3.79397 -0.00001 -0.00001 0.00000
Cr 3.34897 9.66949 3.79722 0.00001 0.00000 -0.00002
Si 3.34975 1.93474 4.93238 0.00000 -0.00000 -0.00001
Si 3.34975 1.93375 2.66586 0.00002 -0.00001 -0.00002
Si 0.00052 7.73724 4.93202 0.00001 -0.00000 -0.00001
Si -0.00166 7.73564 2.66496 -0.00002 -0.00000 -0.00002
Te 2.13313 -0.17250 5.57267 0.00000 -0.00000 0.00001
Te 2.13446 4.04340 5.57003 0.00001 -0.00001 -0.00001
Te 5.78382 1.93531 5.56945 0.00000 -0.00000 0.00000
Te 0.91797 1.93531 2.02379 0.00000 -0.00000 0.00000
Te 4.56677 4.03874 2.02280 -0.00000 0.00002 0.00001
Te 4.56670 -0.17240 2.02669 -0.00002 0.00003 0.00009
Te 5.48248 5.62963 5.56850 0.00000 0.00001 0.00000
Te 5.48206 9.84406 5.57225 -0.00000 -0.00002 -0.00001
Te 2.43428 7.73583 5.57234 -0.00001 0.00002 0.00001
Te 4.26591 7.73627 2.02264 0.00005 0.00001 0.00001
Te 1.21400 9.84176 2.02327 0.00002 0.00001 -0.00002
Te 1.21537 5.63044 2.02072 -0.00000 -0.00001 0.00000

in *.out

1 Cr 0.00013 0.00022 3.79725 0.000022648303 -0.000005572415 0.000023023262
2 Cr 0.00059 3.86894 3.79560 0.000002303733 0.000009687325 -0.000006096197
3 Cr 3.34982 5.80213 3.79397 0.000005974519 0.000009265067 -0.000002491179
4 Cr 3.34897 9.66949 3.79722 -0.000005635529 -0.000000670457 0.000017556105
5 Si 3.34975 1.93474 4.93238 -0.000004960388 0.000001930615 0.000011507117
6 Si 3.34975 1.93375 2.66586 -0.000015582239 0.000014790440 0.000024423980
7 Si 0.00052 7.73724 4.93202 -0.000011338540 0.000004173821 0.000007936006
8 Si -0.00166 7.73564 2.66496 0.000016745767 0.000001216759 0.000017217876
9 Te 2.13313 -0.17250 5.57267 -0.000004641307 0.000003314277 -0.000005186277
10 Te 2.13446 4.04340 5.57003 -0.000005479170 0.000009256644 0.000005749890
11 Te 5.78382 1.93531 5.56945 -0.000003512845 0.000003432052 -0.000004624655
12 Te 0.91797 1.93531 2.02379 -0.000002812386 0.000004424143 -0.000004076776
13 Te 4.56677 4.03874 2.02280 0.000002088912 -0.000016774326 -0.000005574443
14 Te 4.56670 -0.17240 2.02669 0.000015944829 -0.000031515607 -0.000090454160
15 Te 5.48248 5.62963 5.56850 -0.000003216241 -0.000009019887 -0.000001091813
16 Te 5.48206 9.84406 5.57225 0.000004943509 0.000017292176 0.000007516948
17 Te 2.43428 7.73583 5.57234 0.000006990332 -0.000023402143 -0.000006427460
18 Te 4.26591 7.73627 2.02264 -0.000053748612 -0.000006283639 -0.000008855512
19 Te 1.21400 9.84176 2.02327 -0.000022870338 -0.000013197859 0.000023729706
20 Te 1.21537 5.63044 2.02072 0.000004386147 0.000005849211 -0.000001748326

as you can see, all of the sign of force is opposite between two files.
I want to know whether there is something i missed or just print error. Thank you.
e
Page: [1]