mirror of https://github.com/abinit/abinit.git
239 lines
4.3 KiB
Plaintext
239 lines
4.3 KiB
Plaintext
# Crystalline silicon
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# Multiple datasets testing TB09+GW, the cd_use_tangrid and other related variables
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# This test goes also with test v6/t15 (mrgscr) and v6/t16
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ndtset 10
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#DATASET 1 : SCF calculation of the density
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tolvrs1 1.0d-16
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nstep1 15
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prtkden1 1
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nband1 5
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#DATASET 2 : Generation of the KSS file
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tolwfr2 1.0d-16
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iscf2 -2
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nstep2 12
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prtkden2 1
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nband2 18
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nbdbuf2 4
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nbandkss2 16
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kssform2 3
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getden2 1
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getwfk2 1
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istwfk2 *1
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#DATASET 3 : Screening calculation (one-shot GW with GN PPM)
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optdriver3 3
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istwfk3 *1
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getwfk3 2
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inclvkb3 2
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ppmodel3 1
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ecuteps3 1.0
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nband3 16
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#DATASET 4 : Sigma calculation (one-shot GW with GN PPM)
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optdriver4 4
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getwfk4 2
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getscr4 3
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istwfk4 *1
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ppmodel4 1
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ecutsigx4 4.0
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nband4 14
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symsigma4 1
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inclvkb4 2
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nkptgw4 1
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kptgw4 0.0 0.0 0.0
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bdgw4 4 5
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#DATASET 5 : Screening calculation iter 1 (QPSCGW with Contour Deformation and tangrid)
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optdriver5 3
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gwcalctyp5 29
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istwfk5 *1
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getwfk5 2
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inclvkb5 2
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ecuteps5 1.0
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nband5 12
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spmeth5 1
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nomegasf5 250
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cd_use_tangrid5 1
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cd_max_freq5 100 eV
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cd_halfway_freq5 25 eV
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nfreqre5 13
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nfreqim5 4
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#DATASET 6 : Sigma calculation iter 1 (QPSCGW with Contour Deformation and tangrid)
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optdriver6 4
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gwcalctyp6 29
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istwfk6 *1
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getwfk6 2
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getscr6 5
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symsigma6 0
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inclvkb6 2
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ecutsigx6 4.0
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nband6 16
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nkptgw6 3
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kptgw6 0.0 0.0 0.0
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0.5 0.0 0.0
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0.5 0.5 0.0
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bdgw6 1 14
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1 14
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1 14
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#DATASET 7 : Screening calculation iter 2 (QPSCGW with Contour Deformation and tangrid)
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optdriver7 3
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gwcalctyp7 29
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istwfk7 *1
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getwfk7 2
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getqps7 6
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inclvkb7 2
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ecuteps7 1.0
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nband7 12
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spmeth7 1
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nomegasf7 250
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cd_use_tangrid7 1
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cd_max_freq7 100 eV
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cd_halfway_freq7 25 eV
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nfreqre7 13
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nfreqim7 4
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#DATASET 8 : Sigma calculation iter 2 (QPSCGW with Contour Deformation and tangrid)
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optdriver8 4
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gwcalctyp8 29
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istwfk8 *1
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getwfk8 2
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getqps8 6
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getscr8 5
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symsigma8 0
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inclvkb8 2
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ecutsigx8 4.0
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nband8 16
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nkptgw8 3
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kptgw8 0.0 0.0 0.0
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0.5 0.0 0.0
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0.5 0.5 0.0
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bdgw8 1 14
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1 14
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1 14
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#DATASET 9 : Screening calculation iter 1 (QPSCGW with Contour Deformation and tangrid) subset 1 7
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optdriver9 3
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gwcalctyp9 29
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istwfk9 *1
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getwfk9 2
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inclvkb9 2
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ecuteps9 1.0
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nband9 12
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spmeth9 1
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nomegasf9 250
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cd_use_tangrid9 1
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cd_max_freq9 100 eV
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cd_halfway_freq9 25 eV
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cd_subset_freq9 1 7
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nfreqre9 13
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nfreqim9 4
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#DATASET 10 : Screening calculation iter 1 (QPSCGW with Contour Deformation and tangrid) subset 8 13
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optdriver10 3
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gwcalctyp10 29
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istwfk10 *1
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getwfk10 2
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inclvkb10 2
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ecuteps10 1.0
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nband10 12
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spmeth10 1
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nomegasf10 250
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cd_use_tangrid10 1
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cd_max_freq10 100 eV
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cd_halfway_freq10 25 eV
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cd_subset_freq10 8 13
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nfreqre10 13
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nfreqim10 0
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# COMMON TO ALL DATASETS
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ixc -208012
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usekden 1
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ecut 6
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ecutsm 0.5
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occopt 1
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enunit 1
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kptopt 1
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.0 0.0 0.0
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diemac 12.0
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#Structure
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acell 3*10.2625546
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rprim 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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# 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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-1/8 -1/8 -1/8
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1/8 1/8 1/8
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t14.in, t15.in, t16.in
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#%% [files]
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#%% files_to_test =
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#%% t14.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0, fld_options = -medium
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#%% psp_files = 14si.bj_noNLCC.psp
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#%% [shell]
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#%% ww_cp t14o_DS2_KSS t16i_KSS
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#%% [paral_info]
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#%% max_nprocs = 3
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#%% [extra_info]
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#%% authors = D. Waroquiers, M. Stankovski
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#%% keywords = GW
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#%% description =
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#%% Silicon:
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#%% Calculation of GW corrections (one-shot with PPM and QPSCGW) starting from one metaGGA functional
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#%% (Tran and Blaha 2009). Test of the variables cd_use_tangrid, cd_max_freq, cd_halfway_freq and
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#%% cd_subset_freq. Datasets 9 and 10 prepares two screening files to be merged in test 15.
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#%% (the pseudopotential used has been made with the becke-johnson exchange-correlation and without
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#%% non linear core corrections)
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#%%<END TEST_INFO>
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