[Pw_forum] pb_small error

2012-09-12 Thread am...@illinois.edu
s scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120912/509fa48a/attachment.htm

[Pw_forum] quadrupole monents & GIPAW & a problem

2012-09-12 Thread Zbigniew Lodziana
Dear Davide, The structure is gamma (tetragonal symmetry) according to J. Chem. Phys. 44, 3348 (1966), all borons are tetrahedrally coordinated to oxygen. Convention is ok. i think. There might be some confusion in the literature indeed. I will re-check for other system ans report asap.

[Pw_forum] upf_v1_format option no more available in 5.0.1 '

2012-09-12 Thread Latévi Max LAWSON DAKU
Dear Paolo, Thanks for your answer. I will go with ld1/5.0 to also generate the PSPs in the v.1 UPF format; the virtual.x program being able to only deal with v.1 UPF. All the best, Max On 12. 09. 12 14:12, Paolo Giannozzi wrote: > On Sep 12, 2012, at 13:29 , Lat?vi Max LAWSON DAKU wrote: > >>

[Pw_forum] wrong total_weight error with matdyn

2012-09-12 Thread Thomas Gruber
>> I looked in the PW_forum and found two threads, but they had no solutions: >> http://www.democritos.it/pipermail/pw_forum/2008-November/010604.html >> http://www.democritos.it/pipermail/pw_forum/2011-March/019851.html > but there is a hint: > "try to increase the VERY VERY SAFE RANGE to 3

[Pw_forum] The cell blowing up in MD simulation

2012-09-12 Thread Tian Lan
://www.democritos.it/pipermail/pw_forum/attachments/20120912/e0bf000f/attachment-0001.htm

[Pw_forum] upf_v1_format option no more available in 5.0.1 '

2012-09-12 Thread Paolo Giannozzi
On Sep 12, 2012, at 13:29 , Lat?vi Max LAWSON DAKU wrote: > It seems that the upf_v1_format switch is no more available > for ld1/5.0.1 though it is still for ld1/5.0. Is this correct ? it is. The pseudopotential file will be generated into v.2 UPF format. P. --- Paolo Giannozzi, Dept of

[Pw_forum] upf_v1_format option no more available in 5.0.1 '

2012-09-12 Thread Latévi Max LAWSON DAKU
Dear QE users and developpers, It seems that the upf_v1_format switch is no more available for ld1/5.0.1 though it is still for ld1/5.0. Is this correct ? Or should I use an other option ? Thanks in advance for your answer. Best, Max -- Latevi Max LAWSON DAKU Universite de Geneve -

[Pw_forum] quadrupole monents & GIPAW & a problem

2012-09-12 Thread Davide Ceresoli
Dear Zibi, could you check with me whether your crystal is the gamma phase? experiments report Cq=0.042 MHz and eta=0.0 (Vorotilova, Dmitrieva and Samoson, 1987). B is an nearly cubic environment and the tetragonal symmetry should yield an axial tensor, hence vanishing eta. Anyway, I