mirror of https://github.com/abinit/abinit.git
120 lines
2.6 KiB
Plaintext
120 lines
2.6 KiB
Plaintext
# HF calculation with NC pseudopotentials, nspinor in [1, 2], no SOC
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ndtset 6
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nband 16
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so_psp *0 # No SOC by default
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nsppol 1
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ecut 8
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ecutsigx 8
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tolwfr 1e-10
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#kptopt 4
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nshiftk 1
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shiftk 0 0 0
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ngkpt 4 4 4
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# GW globals
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gwpara 2
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symsigma 0 # Disable symmetrization in self-energy
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nkptgw 2
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kptgw
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0 0 0
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0.5 0 0
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ixc_sigma 40
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#################
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### DATASET 1 ###
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#################
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# spin-unpolarized GS
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nspinor1 1 nspden1 1 nband1 8
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#################
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### DATASET 2 ###
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#################
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# non-collinear non-magnetic GS.
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# Init wfs from previous WFK file.
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getwfk2 1
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nspinor2 2 nspden2 1 nband2 16
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#################
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### DATASET 3 ###
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#################
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# non-collinear GS (activate SOC allow for magnetic solution although Si is not)
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# Init wfs from previous WFK file.
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getwfk3 2
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nspinor3 2 nspden3 4 nband3 16
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so_psp3 *1
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#################
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### DATASET 4 ###
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#################
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# spin-unpolarized HF from WFK produced in Dataset 1
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nspinor4 1 nspden4 1 nband4 8
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optdriver4 4
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getwfk4 1
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gwcalctyp4 5 # HF
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bdgw4 1 6
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1 6
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#################
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### DATASET 5 ###
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#################
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# non-collinear non-magnetic HF. Start from WFK produced in Dataset 2
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# without no SOC --> HF energies should be equivalent to those in DATASET 3
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nspinor5 2 nspden5 1
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optdriver5 4
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getwfk5 2
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gwcalctyp5 5 # HF
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bdgw5 1 12
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1 12
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#################
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### DATASET 6 ###
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#################
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# non-collinear HF from WFK produced in Dataset 3 (contains SOC)
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nspinor6 2 nspden6 4
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optdriver6 4
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getwfk6 3
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so_psp6 *1
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gwcalctyp6 5 # HF
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bdgw6 1 12
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1 12
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# Definition of the unit cell: fcc
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acell 3*10.217
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rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
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0.5 0.0 0.5
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0.5 0.5 0.0
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# Definition of the atom types
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ntypat 1
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znucl 14
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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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xred
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0.0 0.0 0.0
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0.25 0.25 0.25
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Si_r.psp8"
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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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#%% t90.abo, tolnlines = 20, tolabs = 1.1e-2, tolrel = 4.0e-2;
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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, SOC
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#%% description =
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#%% HF calculation with NC pseudopotentials, different combinations of nspinor in [1, 2], with/wo SOC
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#%% Test WFK IO and wafunction conversion nspinor 1 --> nspinor 2
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#%% HF results in dataset 4-5 should be indentical, dataset 6 should show SOC splitting.
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#%%<END TEST_INFO>
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