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Added example on SrVO3
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python/converters/plovasp/examples/srvo3/.gitignore
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python/converters/plovasp/examples/srvo3/.gitignore
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*
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!.gitignore
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!INCAR
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!POSCAR
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!POTCAR
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!KPOINTS
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!plo.cfg
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!run_plovasp.sh
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!conv_example.py
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python/converters/plovasp/examples/srvo3/INCAR
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python/converters/plovasp/examples/srvo3/INCAR
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ADDGRID = TRUE
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ALGO = NORMAL
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EDIFF = 0.00001
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EDIFFG = -0.002
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EMAX = 13.0
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EMIN = -2.0
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ENCUT = 550
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ENAUG = 1100
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IBRION = -1
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ICHARG = 1
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ISIF = 4
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ISMEAR = -5
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ISPIN = 1
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ISYM = -1
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LASPH = TRUE
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LCHARG = TRUE
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LDAU = False
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LDAUJ = 0 1.0 0 0 0
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LDAUL = -1 2 -1
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LDAUTYPE = 1
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LDAUU = 0 5.0 0 0 0
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LDAUPRINT = 1
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LMAXMIX = 6
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LORBIT = 0
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LREAL = False
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ROPT = 1e-3 1e-3 1e-3
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LWAVE = FALSE
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NBANDS = 32
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NEDOS = 501
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NELM = 100
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NELMDL = -7
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NELMIN = 7
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NPAR = 1
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NSIM = 8
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NSW = 0
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POTIM = 0.4
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PREC = Accurate
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SIGMA = 0.1
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SMASS = 0.5
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SYMPREC = 1.0e-6
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# Projectors
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LOCPROJ = 2 : d : Pr 1
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python/converters/plovasp/examples/srvo3/KPOINTS
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python/converters/plovasp/examples/srvo3/KPOINTS
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Automatic kpoint scheme
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0
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Gamma
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10 10 10
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python/converters/plovasp/examples/srvo3/POSCAR
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python/converters/plovasp/examples/srvo3/POSCAR
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SrVO3
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3.841
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1.0000000000000000 0.0000000000000000 0.0000000000000000
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0.0000000000000000 1.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 1.0000000000000000
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Sr V O
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1 1 3
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Direct
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0.5 0.5 0.5
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0.0 0.0 0.0
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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python/converters/plovasp/examples/srvo3/POTCAR
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python/converters/plovasp/examples/srvo3/POTCAR
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File diff suppressed because it is too large
Load Diff
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python/converters/plovasp/examples/srvo3/conv_example.py
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python/converters/plovasp/examples/srvo3/conv_example.py
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import numpy as np
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from pytriqs.gf.local import *
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#from sumk_dft import SumkDFT
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from sumk_dft_tools import SumkDFTTools
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from converters.vasp_converter import VaspConverter
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np.set_printoptions(suppress=True)
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def density_matrix_and_overlap(sk):
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glist = [GfImFreq(indices=inds,beta=1000.0) for bl, inds in sk.gf_struct_sumk[0]]
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sigma = BlockGf(name_list=[bl for bl, inds in sk.gf_struct_sumk[0]], block_list=glist)
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sigma.zero()
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sk.put_Sigma(Sigma_imp=[sigma])
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print "Overlap matrix:"
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dm_blocks = sk.check_projectors()
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print dm_blocks[0].real
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sk.calc_mu(precision=0.001)
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print
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print "Denisty matrix:"
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dm_blocks = sk.density_matrix(method='using_gf', beta=1000.0)
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ntot = 0.0
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for bl in dm_blocks[0]:
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print
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print bl
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print dm_blocks[0][bl].real
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ntot += dm_blocks[0][bl].real.trace()
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print
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print " Impurity density:", ntot
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def density_of_states(sk):
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glist = [GfReFreq(indices=inds, window=(-10.0, 10.0), n_points=2000) for bl, inds in sk.gf_struct_sumk[0]]
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sigma = BlockGf(name_list=[bl for bl, inds in sk.gf_struct_sumk[0]], block_list=glist)
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sigma.zero()
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sk.put_Sigma(Sigma_imp=[sigma])
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print " Evaluating DOS..."
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sk.dos_wannier_basis(broadening=0.03, with_dc=False)
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if __name__ == '__main__':
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conv = VaspConverter('vasp')
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conv.convert_dft_input()
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sk = SumkDFTTools(hdf_file='vasp.h5')
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density_matrix_and_overlap(sk)
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# density_of_states(sk)
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16
python/converters/plovasp/examples/srvo3/plo.cfg
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python/converters/plovasp/examples/srvo3/plo.cfg
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[General]
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DOSMESH = -3.0 5.0 4001
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[Group 1]
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SHELLS = 1
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NORMALIZE = True
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EWINDOW = -1.45 1.8
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[Shell 1]
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LSHELL = 2
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IONS = 2
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TRANSFORM = 1.0 0.0 0.0 0.0 0.0
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0.0 1.0 0.0 0.0 0.0
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0.0 0.0 0.0 1.0 0.0
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python/converters/plovasp/examples/srvo3/run_plovasp.sh
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python/converters/plovasp/examples/srvo3/run_plovasp.sh
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PLOVASP_PATH=$HOME/Codes/triqs/triqs1.2/applications/dft_tools/dev_src
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PYTHONPATH=$PLOVASP_PATH/python:$PLOVASP_PATH/c:$PYTHONPATH pytriqs $PLOVASP_PATH/python/converters/plovasp/main.py $@
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