[Pw_forum] k point generation
Quoting MMS : > a) Some sort of check that ensures that k points fall within the > Wigner-Seitz Cell (first Brillouin Zone). > b) During the generation of the k point mesh, the sampling seems to not > extend in all quadrants of the crystal space it doesn't matter which k-point in the star we take as representative of the entire star (with weight proportional to the no. of k-points in the star). k and k+G are equivalent. Also note that k and -k are equivalent (by time reversal symmetry) Paolo This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] Charge Density of Each State
Quoting Gulcin Tetiker : > Thanks Duy. I changed it to 25 but it still gives error. of course it does: your input produces 17 bands Paolo This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] problem with soc+electric field calculations
Quoting Thaneshwor Kaloni : > I am trying to calculate the electronic structure of silicene with > soc+electric field I do not think electric fields (Berry) are implemented in the noncolinear and spin-orbit case Paolo This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] How to convince QE from local lapack/blas?
Quoting Guntram Schmidt : > FCFLAGS="-qfree=f90 -C -g -qnosmp" options -C -g and no optimization? You have a big cpu grant. > Or is the priority the other way round? it is: libraries are loaded in the order they are listed > Also I wonder, why BLAS_LIBS is empty BLAS (and part of LAPACK) are contained in essl. ON IBM machines you should use essl as much as you can P. This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] "xspectra.x" crashed with segmentation fault
Quoting Abdulrafiu Raji : > However, the program stopped abruptly. I write below, > respectively, the output and the accompanying error messages. you should verify if this error is still present in a more recent version of the code, if it is reproducible on other architectures or with other compilers, if it happens in serial or in parallel or both, etc... P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] QHA and monoclinic/orthorhombic structures
Quoting Guntram Schmidt : > Is there a way to get the gibb energy of a monoclinic structure at room > temperature, anyway? there is a simple code, PH/fqha.f90, that calculates the vibrational contribution to the free energy in the quasi-harmonic approximation, given the phonon DOS. It is far from sophisticated but works for all structures Paolo This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] dE0s is positive which should never happen
Quoting Lorenzo Paulatto : > It could be a small bug in the BFGS algorithm, or a compiler error or a > bug in some algebra library... or another job running in the same directory P. This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] Bug in version 4.3.1
Quoting Ludovic Briquet : > All tests are running fine except for the scf-ncpp test[...] I was > not able to > reproduce that error with version 4.3 or lower (same compilation options - > same architecture). I therefore strongly suspect a bug in version 4.3.1. you are right: the code doesn't recognize any longer the simplified form 'PZ' for exchange-correlation. This is a problem only for pseudopotentials in the old 'norm-conserving' formats. If you need to use them, pending a better fix, check what you get as exchange-correlation functional, modify the XC field in the file, or explicitly specify "input_dft". Paolo -- Paolo Giannozzi, UniUdine and IOM-Democritos This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] Fourier interpolation
Quoting HaoPan : > On each q point I got, the phone frequencies are positive. But after > the Fourier interpolation process, There exist negative frequencies. hard to say what is happening. When you re-generate phonon from the force constant matrix, you should find exactly the same phonon frequencies for the wave-vector grid used to generate force constants in real space. If not, something has gone wrong in the generation of interatomic force constants Paolo This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] Units of Raman Tensor
Quoting "S. Sanchez" : > My question arises given the fact that the dchi/dr tensor can be obtained as > the third order derivative of the Energy (in units of Ry or Ha) with respect > to the atomic displacement (bohr) and two times the electric field (e/bohr). > > dchi/dr=d^3E/(dr*de1*de2) > where E is the Energy; r the displacement, e1 and e2 the electric fields. I don't have here my notes, but e^2/8\pi (e=electric field) is an energy density, i.e. energy per unit volume, so dchi/dr=d^3E/(dr*de1*de2) has the dimension of r^2. P. This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] Is there a tutorial for generating a PAW pseudopotential
Quoting Haowei Peng : > I am looking for a tutorial about generating a PAW pseudopotential, any > comments? if you find one, please let us know! Paolo This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] Ni.pbe-sp-mt_gipaw.UPF: one pseudopotential for two oxidation states?
Quoting Merlin Meheut : > Said otherwise, I would be very interested in a pseudopotential > transferable from Ni metal to compounds where Ni is ionic. I will > give a try at generating it, but would be very interested in some > hints on this matter. good luck. In my opinion, you should put 3s and 3p semicore states in valence. Ni.pbe-sp-mt_gipaw.UPF does that, by the way, if the naming is correct; Ni.pbe-nd-rrkjus.UPF doesn't Paolo This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] EXX error
Quoting Amene Nouri : > : warning #5117: Bad # preprocessor line not sure why this message is issued, but it is harmless > iotk_stream.spp(54): warning #6843: A dummy argument with an explicit > INTENT(OUT) declaration is not given an explicit value.?? [VAL] > subroutine as above > from? read_namelists? : error #??? 19 > ? reading namelist system I don't see the message EXPERIMENTAL VERSION WITH EXACT EXCHANGE You are likely running the non-EXX version with EXX input data. > Another problem is that I want to use openmp. you need to compile with openmp enabled. For recent versions: ./configure --enable-openmp should do the job P. This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] input for d3.x
Quoting Martin Andersson : > I was trying to find information on how to use the d3.x program see examples/example14. There isn't much more than this available Paolo This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] Temperature and Pressure control in FPMD simulation
Quoting Lily Anh : ?? > ??? calculation ='fpmd' this is old and has been replaced by 'cp'. P. This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] K_POINTS, tpiba or crystal
Quoting "Paul M. Grant" : > Frankly, I don't understand what "crystal" means wrt to reciprocal space it means "in units of the reciprocal lattice primitive vectors" Paolo This message was sent using IMP, the Internet Messaging Program.
[Pw_forum] dynmat.x
Quoting Adam Jacobsson : > My first thought was that the program wanted the direction from where > to approach the gamma point as a limit. Is that the case? yes. If you specify a direction for q, dynmat.x will calculate the LO-TO splitting; if you specify q=0, it will not calculate it. Paolo -- Paolo Giannozzi, Democritos and Udine University This message was sent using IMP, the Internet Messaging Program.
