Frequently-Asked Questions

wien2k: FERMI ERROR when running x lapw2 -almd -band

In some versions of Wien2k, there is a problem in running x lapw2 -almd -band.

A hack solution is as follows: 1) x lapw1 -band 2) edit in2 file: replace ‘TOT’ with ‘QTL’, ‘TETRA’ with ‘ROOT’ 3) x lapw2 -almd -band 4) dmftproj -band (add the Fermi energy to file, it can be found by running grep :FER *.scf)

How do I plot the output of spaghettis?

In python, you can do the following for example. You should pass the name of the file written out by the spaghettis function. Of course, you should change the parameters as desired.

from matplotlib import *
import matplotlib.pyplot as plt
import numpy as np

filename = 'spaghettis_to_plot.dat'      # Name of file
emin = -1.0                             # Minimum of energy range to plot
emax = 1.5                              # Maximum of energy range to plot
zmin = 0.0 #z.min()                     # Minimum of colour range
zmax = 5.0 #z.max()                     # Maximum of colour range
kpos = [0, 50, 100, 150, 200]           # Position of high-symmetry k-point 
kname = ['M', 'G', 'X', 'Z', 'M']       # Name of high-symmetry k-point

b = np.loadtxt(filename)
n_k = int(b[:,0][-1] + 1)
mesh_size = len(b[:,0])/n_k
klist = b[:,0][::mesh_size]
elist = b[:,1][0:mesh_size]
x,y = np.meshgrid(klist,elist)
z = b[:,2].reshape(n_k,mesh_size)

fig, ax = plt.subplots()
p = ax.pcolormesh(x,y,z.T, cmap=cm.Blues, vmin=zmin, vmax=zmax)
cb = fig.colorbar(p, ax=ax)
ax.set_xlim(klist.min(),klist.max())
ax.set_ylim(emin,emax)
ax.hlines(0.0,0,n_k-1)
plt.title(filename,fontsize=24)
for i in kpos: ax.vlines(i,emin,emax,alpha=0.5)
plt.xticks(kpos,kname,fontsize=16)
plt.ylabel('Energy (%s)'%'eV', fontsize=18)
plt.yticks(fontsize=16)
plt.grid()
plt.savefig(''.join(kname)+'_'+filename.replace('dat','png'),bbox_inches='tight')

x optic does not write a case.pmat file

Make sure that you set line 6 to “ON” and put a “1” to the following line. The “1” is undocumented in Wien2k, but needed to have case.pmat written. However, we are working on reading directly the case.mommat2 file.

No module named pytriqs.*** error when running a script

Make sure that have properly build, tested and installed TRIQS and DFTTools using, make, make test and make install. Additionally, you should always use pytriqs to call your scripts, e.g. pytriqs yourscript.py

Why is my calculation not working?

Are you running in the right shell?