mirror of https://github.com/abinit/abinit.git
148 lines
5.3 KiB
Plaintext
148 lines
5.3 KiB
Plaintext
# Calculation of phonon linewidths and e-ph coupling parameter lambda
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ndtset 5
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optdriver 7
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#nsppol 2
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prtvol 1 # This to activate the output of PHDOS in text format (slow!)
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# Common data
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ecut 6.0
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nband 5
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tolwfr 1.0d-14
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getwfk 20 # Read GS wavefunctions from DS20_WFK
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getddb 20 # Read DDB and DVDB files from DS20_DDB and _DVDB
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ddb_ngqpt 4 4 4 # q-mesh used to produce the DDB file (must be consistent with DDB data)
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asr 2
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dipdip 1
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chneut 0
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# K-point sampling (must be consistent with the one used for the WFK file)
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ngkpt 8 8 8
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kptopt 1
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nshiftk 1
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shiftk 0.0 0.0 0.0
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occopt 7
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tsmear 0.04 # include metallic occupation function with a small smearing
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# FS integration
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eph_intmeth 2 # Tetra
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eph_fsewin 0.8 eV # Energy window around Ef
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#eph_extrael 0.0
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#eph_fermie 0.0
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eph_mustar 0.12 # mustar parameter
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eph_transport 1
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# q-path for phonons and phonon linewidths.
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ph_ndivsm 20
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ph_nqpath 3
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ph_qpath
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0 0 0
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0.5 0 0
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0.5 0.5 0
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# phonon DOS obtained via Fourier interpolation
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ph_intmeth 2 # Tetra for phonon DOS and A2F
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ph_smear 0.001 eV
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ph_wstep 0.0001 eV
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ph_ngqpt 16 16 16 # q-mesh for Fourier interpolatation of IFC and a2F(w)
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ph_nqshift 1
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ph_qshift
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0 0 0
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###############
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## DATASET 1 ##
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###############
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prtfsurf1 1 # Output BXSF file with Fermi surface in Xcrysden format.
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prtnest1 1 # Output nesting factor file.
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prtbltztrp1 1 # Output data for Bolztrap code.
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prtphsurf1 1 # Output BXSF with Phonon frequencies
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prtebands1 1 # Output electron bands in Xmgrace format
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prtphbands1 1 # Output phonon bands in Xmgrace format
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###############
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## DATASET 2 ##
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###############
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eph_intmeth2 1 # FS integration with Gaussians
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eph_fsmear2 0.2 eV # Gaussian broadening
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ph_intmeth2 1 # Gaussian for phonon DOS and A2F
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ph_smear2 0.001 eV
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prtebands2 2 # Output electron bands in gnuplot format
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prtphbands2 2 # Output phonon bands in gnuplot format
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###############
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## DATASET 3 ##
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###############
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eph_task3 5
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eph_ngqpt_fine3 8 8 8 # Interpolate DFPT potentials (used in the dataset 4)
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###############
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## DATASET 4 ##
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###############
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getdvdb4 -1
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eph_ngqpt_fine4 8 8 8
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###############
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## DATASET 5 ##
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###############
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eph_intmeth5 1 # FS integration with Adaptive Gaussian
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eph_fsmear5 -1 eV # Adaptive Gaussian broadening (negative value)
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# Geometry
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acell 3*7.5
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rprim
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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natom 1
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typat 1
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xred 0.00 0.00 0.00
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ntypat 1
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znucl 13
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Al-psval.psp8"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = eos_nvhpc_23.9_elpa
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#%% test_chain = t85.abi, t86.abi, t87.abi, t88.abi
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#%% [files]
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#%% files_to_test =
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#%% t88.abo, tolnlines= 100, tolabs=5.000e-02, tolrel=5.0e-02, fld_options= -easy;
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#%% t88o_DS1_EDOS, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS1_BXSF, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS1_PH.bxsf, tolnlines=20, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS1_EBANDS.agr, tolnlines=0, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS1_PHBANDS.agr, tolnlines=0, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS1_NEST, tolnlines=50, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS1_PHDOS, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS2_PHDOS, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS1_PHDOS_by_atom, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS1_PHDOS_msqd, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS2_PHDOS_by_atom, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS2_PHDOS_msqd, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS1_PHGAMMA, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS2_PHGAMMA, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS1_NOINTP_A2FW, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS2_NOINTP_A2FW_tr, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#####%% The decomposition in phonon modes is not portable:
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#####%% t88o_DS2_NOINTP_PH_A2FW_tr, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS1_A2FW, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS2_EBANDS.data, tolnlines=0, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS2_EBANDS.gnuplot, tolnlines=1, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS2_PHBANDS.data, tolnlines=0, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% t88o_DS2_PHBANDS.gnuplot, tolnlines=1, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous;
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, DFPT, EPH
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#%% description =
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#%% Calculation of phonon linewidths and e-ph coupling parameter lambda.
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#%% topics = PhononWidth, ElPhonTransport
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#%%<END TEST_INFO>
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