Re: [Wien] File for vacuum size

Dear Gavin, Thank you so much for the explanation. The issue is resolved. Please why do you used z=1 for the atom 1 position, while in the attached file it is z=0? Thank you once again Best regards Lawal On Wednesday, May 2, 2018, 8:49:58 AM GMT+8, Gavin Abo

Re: [Wien] Installation with MPI and GNU compilers

Changing "#if defined (INTEL_VML)" to "#if defined (INTEL_VML_HAMILT)" in SRC_lapw1/hamilt.F really improved Hamilt but seems like DIAG is a little slower. In my pc (Intel(R) Core(TM) i7-2630QM CPU @ 2.00GHz, 4 cores, 8 Gb RAM) the benchmark tests went from: Simulation Total (CPU/Wall)

Re: [Wien] Installation with MPI and GNU compilers

I did the benchmark test with the -DINTEL_VML_HAMILT, but since my email was too big it was waiting for confirmation, so I'll divide it: I added the print statement to the inilpw.f file and I get the same results, i.e., it prints only: iunit = 4 iunit = 5 iunit = 6 Even when I run the

Re: [Wien] Installation with MPI and GNU compilers

When you say "as fast" do you mean for single core machines or multicore with threads and/or mpi? Almost everything slow in Wien2k is lapack/scalapack/elpa. For most parts of the code with 30-200 atom problems ifort is good but not as critical as the libraries and network. On Wed, May 2, 2018,

Re: [Wien] Installation with MPI and GNU compilers

-- Původní e-mail -- Od: Fecher, Gerhard Komu: Pavel Ondračka , wien@zeus.theochem.tuwien. ac.at Datum: 2. 5. 2018 16:08:06 Předmět: AW: [Wien] Installation with MPI and GNU compilers "Dear Pavel,

Re: [Wien] Installation with MPI and GNU compilers

In fact Peter added the vector code in lapw1, although I added it to aim and lapw5. I did the W2kinit with some help. I suspect I probably use the -DINTEL_VML parameter in W2kinit and perhaps aim/lapw5 a bit sloppily, and it could be generalized. For instance it makes sense to modify the code so

Re: [Wien] Installation with MPI and GNU compilers

Dear Pavel, maybe it's better to ask Laurence, seems he was writing the VML things. I didn't look into the code within the last years, what I found on a fast look is: The only place where the INTEL_VML is used any longer seems to be in Hamilt.f of LAPW1 I found that it is commented in all

Re: [Wien] Spontaneous polarization of PbTiO3

Dear Lokanath, PbTiO3 was one of compounds used in the test of BerryPI (see Table 3 in http://olegrubel.mcmaster.ca/publications/2013/Ahmed_CPC_184_2013.pdf). I think you should also compute polarization in the cubic structure of PbTiO3 even though they are deemed to have no polarization. If

[Wien] Spontaneous polarization of PbTiO3

Dear all, I am using Berry phase tutorial to calculate the polarization of PbTiO3. I have followed the BaTiO3 tutorial. I have two structures, one is tetragonal (non-centrosymmetric) and the second one is cubic (centrosymmetric). I have calculated the (spontaneous) polarization as 1.189769e-01

Re: [Wien] TiC band structure error

If you are using w2web in WIEN2k 17.1, we have seen this before [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16843.html ].  The fixed band.pl and scf.pl files (or band.patch and scf.patch files) need to be used [

Re: [Wien] TiC band structure error

I have faced the same problem. Try to run x lapw1 -band -p. Good luck On Wed, 2 May 2018, 4:16 pm Karel Vyborny, wrote: > Is it really > > user@computername:~$ x lapw1 -band -up > > what you are running when the error appears? No other switches? > > Cheers, > > Karel > > > ---

Re: [Wien] TiC band structure error

Is it really user@computername:~$ x lapw1 -band -up what you are running when the error appears? No other switches? Cheers, Karel --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Wed, 2 May 2018, Subhasis Panda wrote:

[Wien] TiC band structure error

Dear Sir, I have installed Wien2k 17.1 version on a PC having core i5 with ubuntu 16.04 operating system, fortran compiler ifort, math libraries MKL.Then I was trying to reproduce the example of TiC given in the users-guide and successfully calculated electron density plot and DOS. But during

Re: [Wien] Installation with MPI and GNU compilers

I never checked that: does the -DINTEL_VML switch correspond to the VML library routines of MKL or to the SVML library routines of the compiler this makes a difference, the svml routines are automatically invoked by the INTEL compiler if one uses -O2 optimization or higher. (check also the usage

Re: [Wien] Installation with MPI and GNU compilers

Rui Costa píše v Po 30. 04. 2018 v 22:24 +0100: > I have the VML libraries, i.e., the libmkl_vml_* files are in > $MKLROOT/lib/intel_64, but when I tried compiling with -DINTEL_VML it > gave me the error "Fatal Error: Can't open module file ‘ifcore.mod’ > for reading at (1): No such file or

Re: [Wien] Structural optimization, volume optimization

The volume optimization is part of an optimization of the structure, but only one part of it. To optimize the structure you need - optimization of the lattice parameters (a,b,c, alpha, beta, gamma, or a set out of them depending on the space group) - optimization of the atomic positions (if the

[Wien] Structural optimization, volume optimization

Hi, Working with examples of TiO2 for structrual optimization from wien2k manual. Everything executed nicely. however i want to ask wether volume optimization (x optimize) has to be done first followed by structural optimization (mini_lapw port) or vice-versa. Working with hafnia, then one of