[Pw_forum] question on output for nscf calculation and high verbosity
Giovanni Cantele
giovanni.cantele at spin.cnr.it
Thu Jul 7 13:34:23 CEST 2016
Dear all,
I’ve run an nscf calculation (calculation = ’nscf’) with pw.x, 5.4.0 version. The setting verbosity = 'high’ has been included in the input.
The run corresponds to the eigenvalues calculation on a 128x128x1 k-point grid.
At the beginning of the output I find
number of k points= 4161 Marzari-Vanderbilt smearing, width (Ry)= 0.0150
Indeed, just after this line 4161 k-points are printed both in cartesian and crystal coordinates.
The strange thing is that ate the end of the band structure calculation I find:
Computing kpt #: 417
total cpu time spent up to now is 25778.5 secs
ethr = 8.33E-10, avg # of iterations = 25.6
total cpu time spent up to now is 25778.9 secs
End of band structure calculation
So only the calculation on 417 out of the 4161 k-points declared at the beginning is printed in output.
Even more oddly, after "End of band structure calculation”, the eigenvalues are printed.
The command
grep ". k = “ MYOUTPUT | wc
returns 1431 lines so I get eigenvalues on 1431 k-points.
The “417” could be understood (I tried to browse the source code but I cannot find the proof of what I’m saying!!!)
saying that because I’m using 10 pools and 417 ~ 4161 / 10, the section "Computing kpt #:” is printed only
by the first pool, either because there is a bug or because I’m wrongly using pools.
The 1431 is instead more difficult to understand.
Just to complete the information, the calculation is obviously done an ALL 4161 k-points, as testified by the presence
of the K04161 directory within prefix.save.
Any hint is appreciated! How to obtain the print of all eigenvalues in output?
Last question: If in this case I would like not to repeat the calculation, apart from writing a script to read all the K*/eigenval.xml,
is there any other way to get all the already computed eigenvalues to compute the DOS?
Thanks,
Giovanni
--
Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74
ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele
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