mirror of https://github.com/abinit/abinit.git
143 lines
2.8 KiB
Plaintext
143 lines
2.8 KiB
Plaintext
# Bcc Hydrogen, r_s=2.6 a.u AF
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# To check a GW+spin calculation with and without symmetries
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ndtset 5
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#DATASET 1
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#ground state calculation and output of the WFK file
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nband1 25
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nbdbuf1 5
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tolwfr1 1.0d-10
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istwfk1 4*1
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#DATASET 2
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#screening calculation without symmetries
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optdriver2 3
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getwfk2 1
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nband2 20
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inclvkb2 0
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symchi2 0 # disable use of symmetries
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#DATASET 3
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#sigma calculation with G-N ppmodel without symmetries
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optdriver3 4
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gwcalctyp3 0
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symsigma3 0
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ppmodel3 1 #G-N
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getwfk3 1
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getscr3 2
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nband3 20
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#DATASET 4
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#screening calculation with symmetries
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symchi4 1
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optdriver4 3
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getwfk4 1
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nband4 20
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inclvkb4 0
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#DATASET 5
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#sigma calculation with G-N ppmodel with symmetries
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optdriver5 4
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gwcalctyp5 0
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symsigma5 1
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ppmodel5 1 #G-N
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getwfk5 1
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getscr5 4
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nband5 20
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#k Points for GW corrections
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nkptgw 3
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kptgw
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1/8 1/8 1/8
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3/8 3/8 1/8
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3/8 3/8 3/8
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bdgw
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1 2
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1 2
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1 2
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1 2
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1 2
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1 2
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gw_icutcoul 3 # old deprecated value of gw_icutcoul, only used for legacy
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############################################################
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## COMMON PART
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############################################################
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#symmorphi 0 # use only symmorphic operations
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fftgw 11
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nsppol 2 spinmagntarget 0.0d0
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spinat 0 0 1
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0 0 -1
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ecut 12 # energy cutoff [Ha]
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ecutwfn 12
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ecutsigx 8.49477515
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ecuteps 4.3
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prtvol 1
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enunit 2 # eigenenergies in eV
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#nband 2 # number of (occ and empty) bands to be computed
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#Definition of the atom types
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npsp 1
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znucl 1
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ntypat 1
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#Definition of the atoms
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natom 2
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typat 1 1
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#Definition of the k-point grid
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occopt 1 # Semiconductor
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kptopt 1 # Option for the automatic generation of k points
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ngkpt 4 4 4
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nshiftk 1
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shiftk 0.5 0.5 0.5
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# number of self-consistent field steps
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nstep 20
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diemac 12.0
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#tolvrs 1d-9
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# misc.
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timopt -1
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####################GEO PART##############################################
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acell 3*5.2805547473289485 Bohr
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rprim 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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xred 0.0 0.0 0.0
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1/2 1/2 1/2
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/1h.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t63.abo, tolnlines = 15, tolabs = 1.001e-03, tolrel = 2.0e-03, fld_options = -medium
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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, GW
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#%% description =
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#%% Bcc Hydrogen, r_s=2.6 a.u AF
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#%% Check the GW+spin calculation with and without symmetries
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#%%<END TEST_INFO>
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