[Wien] Calculation of band gap using PBE0 and YS-PBE0

for calculations for YS-PBE0 hybrid functional ( Because user guide having very less information regarding YS-PBE0) ? Thanks in advance Regards KONDAL -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824

[Wien] Problems with mpi for Wien12.1

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[Wien] Problems with mpi for Wien12.1

Hard to say. What is in $WIENROOT/parallel_options ? MPI_REMOTE should be 0 ! Otherwise run lapw0_mpi by hand: mpirun -np 4 $WIENROOT/lapw0_mpi lapw0.def (or including .machinefile .machine0) Am 24.08.2012 02:24, schrieb Paul Fons: Greetings all, I have compiled Wien2K 12.1 under

[Wien] lapw2 aborted during SCF using 3rd structure in force minimization

I was running force minimization of a 56 atomic cell ( an oxide material) by constraining the coordinates of elements other than oxygen as that is the only variable parameter (other coordinates are fixed obeying space group symmetry) in wien2k 11.1 I was using NEW1 minimization

[Wien] Problems in the 1st step of the SCF cycle of mBj

Gavin is right, COMPLEX(8) is the same as COMPLEX*16 COMPLEX(8) is also the same as DOUBLE COMPLEX (16 bytes, (128 bits)) and fits to REAL(8) (8 bytes, (64 bits)) as it consists of two real 8 bytes numbers Ciao Gerhard Dr. Gerhard H. Fecher Institut of

[Wien] lapw2 aborted during SCF using 3rd structure in force minimization

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[Wien] Problems in the 1st step of the SCF cycle of mBj

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[Wien] Problems with mpi for Wien12.1

? ?? ? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/0607a4a0/attachment.htm

[Wien] Problems in the 1st step of the SCF cycle of mBj

On Aug 23, 2012 7:00 PM, Gavin Abo gsabo at crimson.ua.edu wrote: -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/0d17a70f/attachment.htm

[Wien] Problems with mpi for Wien12.1

: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/e475af32/attachment.htm

[Wien] Problems in the 1st step of the SCF cycle of mBj

On Aug 23, 2012 7:00 PM, Gavin Abo gsabo at crimson.ua.edu wrote: -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/5cd234ae/attachment.htm

[Wien] Problems in the 1st step of the SCF cycle of mBj

23, 2012 7:00 PM, Gavin Abo gsabo at crimson.ua.edu wrote: -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/fbed44d2/attachment.htm

[Wien] Non-Collinear Magnetism (NCM) and Wien2k

Hi, On Tuesday 21 August 2012 22:37:55 Jerry Bettis wrote: All, Questions 1) When setting up a non-collinear calculation there is no need to distinguish up and down spin magnetic ions. Therefore, like magnetic ions share identical election configurations in case.inst. In the file

[Wien] Non-Collinear Magnetism (NCM) and Wien2k

Dr Laskowski, Thank you for the informative reply. Respectfully, JLB -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/5a75639e/attachment.htm

[Wien] Problems with mpi for Wien12.1

To make this comment more clear: You did not tell us which command you are using for MPF (parallel compiler). It is not always mpif90 (as this could use some other compiler or mpi) it could be mpiifort or something else. Then check with which mpif90 if it points to the proper

[Wien] Virtual-crystal

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[Wien] Virtual-crystal

# of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/26c62374/attachment.htm

[Wien] siteconfig MPI_REMOTE

. The relevant sections of code should be between lines 852-873. So the Wien2k developers may want to check if the script is performing as intended. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824

[Wien] Virtual-crystal

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