date:20090913

[Pw_forum] calculation of 'local' moments in a scf calculation

2009-09-13 Thread 程迎春

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[Pw_forum] Fortran runtime error: ALLOCATE:

2009-09-13 Thread 程迎春

Nanjing University Nanjing 210093 P. R. China Tel: 86-25-83592907 Email: yccheng.nju at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090913/1b4f3c98/attachment.htm

[Pw_forum] Fortran runtime error

2009-09-13 Thread 程迎春

nt of Physics Nanjing University Nanjing 210093 P. R. China Tel: 86-25-83592907 Email: yccheng.nju at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090913/06735987/attachment.htm

[Pw_forum] calculation of 'local' moments in a scf calculation

2009-09-13 Thread sreekar guddeti

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[Pw_forum] Fortran runtime error

2009-09-13 Thread Paolo Giannozzi

On Sep 13, 2009, at 14:04 , Ihsan Erikat wrote: > Fortran runtime error: ALLOCATE: Out of memory > G cutoff = 5499.5703 (2391129 G-vectors) FFT grid: (150, > 75,432) if you want to perform calculations on large systems, you need to have an idea of how much time and memory you need.

[Pw_forum] Res: tetrahedron method

2009-09-13 Thread Paolo Giannozzi

On Sep 13, 2009, at 14:13 , ?lvaro Alves wrote: > in the PROJWFC documentation is written as follows: > The tetrahedron method is presently not implemented. and it isn't right now. If you are willing to implement it, I can send you the needed formulae. P. --- Paolo Giannozzi, Dept of Physics,

[Pw_forum] calculation of 'local' moments in a scf calculation

2009-09-13 Thread Lorenzo Paulatto

On Sun, September 13, 2009 16:06, sreekar guddeti wrote: > Dear QE users, > i performed a scf caculation under LSDA of a supercell containing 32 > atoms. > One cationic site of GaAs host matrix is replaced by Mn. i want to > calculate > the 'local' moment on Mn atom. Dear Sreekan, I think

[Pw_forum] Res: tetrahedron method

2009-09-13 Thread Lorenzo Paulatto

On Sun, September 13, 2009 14:13, ?lvaro Alves wrote: > I asked the question because in the PROJWFC documentation is written as > follows: The tetrahedron method is presently not implemented. Dear Alvaro, I think you can specify the kind of smearing you want to use with the parameter ngauss,

[Pw_forum] Fortran runtime error

2009-09-13 Thread Lorenzo Paulatto

On Sun, September 13, 2009 14:04, Ihsan Erikat wrote: > when I put job for 2x2 surface the cluster work very well but when I put > the job for 4x2 surface it give me this error > Fortran runtime error: ALLOCATE: Out of memory. on the shell Dear Ihsan, the error message is quite clear: your

[Pw_forum] tetrahedron method

2009-09-13 Thread Clark Lee

itute of Metal Research (IMR) Chinese Academy of Sciences (CAS), China Phone: 024-23971339 Email: jibiaoli at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090913/3f57f452/attachment.htm

[Pw_forum] fortran error

2009-09-13 Thread Ihsan Erikat

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[Pw_forum] Fortran runtime error: ALLOCATE:

2009-09-13 Thread Ihsan Erikat

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[Pw_forum] Res: tetrahedron method

2009-09-13 Thread Álvaro Alves

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