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Abinit (1-shot GW, SrTiO3, test)

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• published: 22 Jul 2016
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**************************************************************** G. Kang et al., Phys. Rev. B 91 (2015) 155141. ---------------------------------------------------------------- | ----- |PBE |G0W0 |GW0 |GW |QPGW0|QPGW |Expt.| |Rutile |1.87|3.66(3.46)a|4.23|4.84|3.39 |3.85(3.82)b|3.3c | |Anatase|2.17|4.03(3.73)a|4.60|5.28|3.79 |4.12 |3.4d | |SrTiO3 |1.88|3.83(3.82)e|4.43|5.08|3.67 |3.88(4.12)b|3.3f | ---------------------------------------------------------------- a: M. Landmann et al., J. Phys. Condens.Matter 24, 195503 (2012). b: M. van Schilfgaarde et al., Phys. Rev. Lett. 96, 226402 (2006). c: Y. Tezuka et al., J. Phys. Soc. Jpn. 63, 347 (1994). (photoemission). d: H. Tang et al., Phys. Rev. B 52, 7771 (1995).(optical). e: A. R. Benrekia et al., Physica B 407, 2632 (2012). f: M. Takizawa et al., Phys. Rev. B 79, 113103 (2009). (photoemission). **************************************************************** test case see $HOME/abinit-8.0.7/tests/tutoparal/Input/tmbt_1.in http://www.tddft.org/bmg/files/seminarios/127407.pdf ◆ 1. Generating the KSS file in parallel □ tmbt_1.in ----- # Crystalline alpha-quartz base data ndtset 2 # DATASET 1 : GS calculation tolvrs1 1d-8 nband1 28 # Adding 4 empty states to avoid problems in the SCF cycle. # DATASET 2 : KSS generation iscf2 -2 # NSCF getden2 -1 # Read previous density tolwfr2 1d-12 # Stopping criterion for the NSCF cycle. kssform2 3 # Conjugate-gradient algorithm (recommended option for large systems) nband2 160 # Number of (occ and empty) bands computed in the NSCF cycle. nbdbuf2 10 # A larges buffer helps to reduce the number of NSCF steps. nbandkss2 150 # Number of bands stored in the KSS file (only the converged states are written). #################### COMMON PART ######################### # number of self-consistent field steps nstep 200 #diemac 4.0 # energy cutoff [Ha]: ecut 24 pawecutdg 24 #Definition of the k-point grid #occopt 3 #tsmear 0.002 occopt 1 # Semiconductor kptopt 1 # Option for the automatic generation of k points, taking # into account the symmetry ngkpt 4 4 4 nshiftk 1 shiftk 0.0 0.0 0.0 # The mesh contains the Gamma point # so that we can evaluate the QP correction for this point. istwfk *1 # cif2cell start ----- □ Command ----- export OMP_NUM_THREADS=1 mpirun -np 4 /usr/local/bin/abinit (less than symbol) tmbt_1.files ----- ◆ 2. Computing the screening in parallel using the Hilbert transform method □ tmbt_3.in ----- # Crystalline alpha-quartz base data # DATASET 1 : Screening calculation # optdriver 3 # Screening run irdkss 1 # To read the KSS file. symchi 1 # Use symmetries to speedup the BZ integration ecutwfn 24 # Cutoff for the wavefunctions. ecuteps 10 # Cutoff for the polarizability. 8 to 10 nband 50 # Number of bands in the spectral function (24 occupied bands). inclvkb 2 # Correct treatment of the optical limit. gwcalctyp 2 # Contour-deformation technique. # metal case spmeth 1 # Enable the spectral method. nomegasf 100 # Number of points for the spectral function. gwpara 2 # Parallelization over bands awtr 1 # Take advantage of time-reversal. Mandatory when gwpara=2 is used. freqremax 100 eV # Frequency mesh for the polarizability nfreqre 40 nfreqim 0 #################### COMMON PART ######################### # number of self-consistent field steps nstep 200 # energy cutoff [Ha]: ecut 24 pawecutdg 24 #Definition of the k-point grid #occopt 3 #tsmear 0.002 occopt 1 # Semiconductor kptopt 1 # Option for the automatic generation of k points, taking # into account the symmetry ngkpt 4 4 4 nshiftk 1 shiftk 0.0 0.0 0.0 # The mesh contains the Gamma point # so that we can evaluate the QP correction for this point. istwfk *1 # cif2cell start ----- □ Command ----- ln -s tmbt_1o_DS2_KSS tmbt_3i_KSS ln -s tmbt_1o_DS2_WFK tmbt_3i_WFK ----- □ Command ----- export OMP_NUM_THREADS=1 mpirun -np 4 /usr/local/bin/abinit (less than symbol) tmbt_3.files -----