[Wien] How to choose the space group

2009-12-13 Thread 潘登
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[Wien] The description of case.energy

2009-12-13 Thread 155220089
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[Wien] Errore in Vorb

2009-12-13 Thread JUPHY SANJAY
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[Wien] Errore in Vorb

2009-12-13 Thread Robert Laskowski
Hi, in inorb you ask for 2 atoms (natorb), and in indm have set only one atom. Robert On Sunday 13 December 2009, JUPHY SANJAY wrote: > Respectecd Prof. P.Balha, > Sir, > I am doing LDA+U calculation. My case.inorb file is > 1 2 0 nmod, natorb, ipr > PRATT 1.0