mirror of https://github.com/abinit/abinit.git
105 lines
1.9 KiB
Plaintext
105 lines
1.9 KiB
Plaintext
# Test G0W0 with nspinor and plasmon-pole model, no SOC
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ndtset 6
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nspinor 1 nsppol 1 nspden 1 nband 16
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so_psp 1*0
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ecut 8
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ecuteps 2
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ecutsigx 8
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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 2 2 2
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awtr 0
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gwpara 1
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symchi 1
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inclvkb 0
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nkptgw 1
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kptgw 0 0 0
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bdgw 1 14
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symsigma 0
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tolwfr 1e-15
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#################
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### DATASET 1 ###
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#################
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# collinear WFK (used for G0W0 with nspinor 1 as reference)
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#################
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### DATASET 2 ###
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#################
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# non-collinear WFK (used for G0W0 with nspinor 2)
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nspinor2 2 nspden2 4 nband2 32
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getwfk2 1
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#################
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### DATASET 3 ###
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#################
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# Compute SCR with collinear WFK file
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optdriver3 3
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getwfk3 1
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#################
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### DATASET 4 ###
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#################
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# Sigma correction (collinear case)
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optdriver4 4
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getwfk4 1 getscr4 3
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#################
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### DATASET 5 ###
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#################
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# Compute SCR with non-collinear WFK file
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nspinor5 2 nspden5 4 nband5 32
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optdriver5 3
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getwfk5 2
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#################
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### DATASET 6 ###
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#################
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# Sigma correction (non-collinear case)
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nspinor6 2 nspden6 4 nband6 32
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optdriver6 4
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getwfk6 2 getscr6 5
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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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#%% t92.abo, tolnlines = 20, tolabs = 0.30, tolrel = 0.13;
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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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#%% Test G0W0 with nspinor and plasmon-pole model, no SOC
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#%%<END TEST_INFO>
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