Hi Asa,
In your file look for
End of BFGS Geometry Optimization
There you will find
CELL_PARAMETERS (alat= 13.09720000)
1.015188156 0.003146886 -0.001173605
-0.474181460 1.089442373 0.000805052
-0.239311143 -0.538971673 1.306772423
ATOMIC_POSITIONS (crystal)
Cu 0.328415750 0.859385606 0.088742021
Cu 0.671584250 0.140614394 0.911257979
K 0.167018869 0.801347159 0.491937561
K 0.832981131 0.198652841 0.508062439
Na 0.168085971 0.118294975 0.909475609
Na 0.831914029 0.881705025 0.090524391
Si 0.314793931 0.174462808 0.354726705
Si 0.685206069 0.825537192 0.645273295
Si 0.340170282 0.612141486 0.777395305
Si 0.659829718 0.387858514 0.222604695
Si 0.463511734 0.290998327 0.708095658
Si 0.536488266 0.709001673 0.291904342
Si 0.066869474 0.352645648 0.221949747
Si 0.933130526 0.647354352 0.778050253
O 0.458800144 0.773027846 0.940418013
O 0.541199856 0.226972154 0.059581987
O 0.371115727 0.187080894 0.525894662
O 0.628884273 0.812919106 0.474105338
O 0.457435947 0.675332651 0.657216818
O 0.542564053 0.324667349 0.342783182
O 0.054528553 0.805280864 0.942949234
O 0.945471447 0.194719136 0.057050766
O 0.212809942 0.956933108 0.243386073
O 0.787190058 0.043066892 0.756613927
O 0.086349622 0.565431959 0.705391223
O 0.913650378 0.434568041 0.294608777
O 0.574454929 0.879442755 0.234183849
O 0.425545071 0.120557245 0.765816151
O 0.679884769 0.600273738 0.238839180
O 0.320115231 0.399726262 0.761160820
O 0.281471323 0.545887930 0.240026198
O 0.718528677 0.454112070 0.759973802
O 0.862437391 0.741701256 0.663672041
O 0.137562609 0.258298744 0.336327959
End final coordinates
A final scf calculation at the relaxed structure.
The G-vectors are recalculated for the final unit cell
Results may differ from those at the preceding step.
---
Prof. Niels R. Walet Phone: +44(0)1613063693
School of Physics and Astronomy Fax: +44(0)1613064303
The University of Manchester Mobile: +44(0)7516622121
Manchester, M13 9PL, UK room 7.7, Schuster Building
email: [email protected]
web:
http://www.theory.physics.manchester.ac.uk/~mccsnrw<../../owa/redir.aspx?C=8f9098c1943846dcba17536b8618a38a&URL=http%3a%2f%2fwww.theory.physics.manchester.ac.uk%2f%7emccsnrw>
________________________________
From: Alvaro Santos Alves [[email protected]]
Sent: 09 September 2015 19:44
To: Niels Walet
Cc: [email protected]
Subject: Re: [Pw_forum] vc-relax
Dear Bang and Niels. Good afternoon. First, thank you for your attention. My
first message was not really very clear. Therefore, I am attaching the output
file.
Álvaro Santos Alves
Universidade Estadual de Feira de Santana, Bahia, Brazil
Departamento de Física
Laboratório de Física de Materiais.
2015-09-09 11:17 GMT-03:00 Niels Walet
<[email protected]<mailto:[email protected]>>:
Dear Asa,
As Bang already says, your message is not very clear on details. Normally when
running vc-relax pw.x will do a final self-consistent calculation after the
relaxiation has converged. You can definitely extract cell parameters at that
point (positions and celldm); I have done so many times.
There is a weakness, and sometimes the code crashes at the point of doing this
self-consistent calculation (when the unit/super cell has changed too much).
Even at that point, you can use the final output of the code to reconstruct the
positions and the cell shape. A good way to check is to use the scripts for
xcrysden; the "videos" xcrysden makes are usually a very good test of the
minimisation, and will show you what happens.
Niels
--
Prof. Niels R. Walet Phone:
+44(0)1613063693<tel:%2B44%280%291613063693>
School of Physics and Astronomy Fax:
+44(0)1613064303<tel:%2B44%280%291613064303>
The University of Manchester Mobile:
+44(0)7516622121<tel:%2B44%280%297516622121>
Manchester, M13 9PL
[email protected]<mailto:[email protected]>
http://theory.physics.manchester.ac.uk/~mccsnrw
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