Effective mass calculation test not working

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Effective mass calculation test not working

Postby bradraj » Sat Jul 14, 2018 10:27 am

The test file t81.in used for calculating the effective mass of electron in silicon semiconductor is not working.
Can correct the test file ?

Code: Select all
# Test for the calculation of effective mass tensor in Ge.
# Tensor is calculated for the first valence band
# (which is nondegenerate) at \Gamma.

ndtset 4
jdtset 1 2 3 4

# Ground state calculation
  kptopt1   1
  ngkpt1    8 8 8
  nshiftk1  1
  shiftk1   0. 0. 0.
  tolvrs1   1.0d-18   
 
  #Restore the default parameters for the ground state part,
  #i.e. override the common parameters defined for the effective mass datasets.
  nband1    4
  tolwfr1   0.0d0
  rfelfd1   0
  getden1   0
  getwfk1   0
  nkpt1     0
  efmas1    0

# WFK calc. at requested k-point

  iscf2    -2
 
  #Restore the default parameters for the WFK part...
  rfelfd2   0
  getwfk2   0
  efmas2    0

# Response Function calculation : d/dk
  rfelfd         2             # Activate the calculation of the d/dk perturbation (required for effective mass calc.)

  getden         1
  getwfk         2

  kptopt         0             # K-points can be specified in any way one want, they just need to be present in the
  nkpt           2             # ground state calc. too.
  kpt            0.00 0.00 0.00
                 0.25 0.00 0.00

  tolwfr         1.0d-22       # Must use tolwfr for non-self-consistent calculations.

  efmas          1             # Triggers the calculation of effective mass tensors for the specified k-points.
  efmas_bands    8 8           # The range of bands for which the effective mass tensors will be computed, for each k-point.
                 8 8
  efmas_ntheta   100           # If a band is degenerate, the number of points with which the angular integrals will be performed to compute the 'transport equivalent mass tensor' and the average effective mass.

# WARNING : Degenerate bands can only be treated at their extrema. The code will print and error and stop otherwise.

# Dataset 3 is just the first non-degenerate conduction band at gamma, so there is nothing more to specify for that dataset.

# Dataset 4 is the 4 valence bands at gamma and the first conduction at 1/4 0 0. Some valences are degenerate, which triggers additional computations.
  efmas_bands4   1 4
                 5 5
 
#######################################################################
#Common input variables

#Definition of the unit cell
  acell  3*10.26310667319252 #http://www.ioffe.ru/SVA/NSM/Semicond/Si/basic.html
  rprim  0.0  0.5  0.5
         0.5  0.0  0.5
         0.5  0.5  0.0

#Definition of the atom types
  ntypat 1
  znucl  14

#Definition of the atoms
  natom  2
  typat  1 1
  xred
     0.0  0.0  0.0
     0.25 0.25 0.25

#Gives the number of band, explicitely (do not take the default)
  nband   11

#Definition of the planewave basis set
  ecut       5.0
  pawecutdg  10.0 # PAW
  ecutsm     0.0

#Definition of the SCF procedure
  nstep 100              # Maximal number of SCF cycles
 
## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [shell]
#%% post_commands =
#%% [files]
#%% files_to_test =
#%%   t81.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy
#%% psp_files = Si-LDA.paw
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = J. Laflamme Janssen
#%% keywords = DFPT, PAW
#%% description =
#%%  Silicon.
#%%  Silicon effective mass tensor in PAW for multiple bands and k-points.
#%% topics = EffMass
#%%<END TEST_INFO>
bradraj
 
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Joined: Sat Jul 14, 2018 7:01 am

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