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Correcting log behavior
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sblisesivdin committed Oct 13, 2023
1 parent fa2be64 commit 0fb9bb4
Showing 1 changed file with 4 additions and 5 deletions.
9 changes: 4 additions & 5 deletions gpawsolve.py
Original file line number Diff line number Diff line change
Expand Up @@ -479,7 +479,7 @@ def elasticcalc(self, drawfigs = False):
# Start elastic calc
time151 = time.time()
parprint('Starting elastic tensor calculations (\033[93mWARNING:\033[0mNOT TESTED FEATURE, PLEASE CONTROL THE RESULTS)...')
calc = GPAW(struct+'-1-Result-Ground.gpw', txt=struct+'-1.5-Log-Elastic.txt').fixed_density()
calc = GPAW(struct+'-1-Result-Ground.gpw').fixed_density(txt=struct+'-1.5-Log-Elastic.txt')
# Getting space group from SPGlib
parprint('Spacegroup:',spg.get_spacegroup(bulk_configuration))
# Calculating equation of state
Expand Down Expand Up @@ -535,7 +535,7 @@ def doscalc(self, drawfigs = False):
time21 = time.time()
parprint("Starting DOS calculation...")

calc = GPAW(struct+'-1-Result-Ground.gpw', txt=struct+'-2-Log-DOS.txt', convergence = DOS_convergence, occupations = Occupation).fixed_density()
calc = GPAW(struct+'-1-Result-Ground.gpw', convergence = DOS_convergence, occupations = Occupation).fixed_density(txt=struct+'-2-Log-DOS.txt')

chem_sym = bulk_configuration.get_chemical_symbols()
ef = calc.get_fermi_level()
Expand Down Expand Up @@ -849,9 +849,8 @@ def bandcalc(self, drawfigs = False):
kpts={'path': Band_path, 'npoints': Band_npoints}, convergence=Band_convergence)

else:
calc = GPAW(struct+'-1-Result-Ground.gpw',
txt=struct+'-3-Log-Band.txt', occupations = Occupation,
convergence=Band_convergence).fixed_density(kpts={'path': Band_path, 'npoints': Band_npoints}, symmetry='off')
calc = GPAW(struct+'-1-Result-Ground.gpw', occupations = Occupation,
convergence=Band_convergence).fixed_density(kpts={'path': Band_path, 'npoints': Band_npoints}, txt=struct+'-3-Log-Band.txt', symmetry='off')

calc.get_potential_energy()
bs = calc.band_structure()
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