mirror of https://github.com/abinit/abinit.git
73 lines
1.8 KiB
Plaintext
73 lines
1.8 KiB
Plaintext
# C atom
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ndtset 5
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#1st dataset: generate GGA-PBE wave functions
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ixc1 -101130 # 101 --> XC_GGA_X_PBE 130 --> XC_GGA_C_PBE
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nstep1 1 prtwf1 1 getwfk1 0 xc_denpos1 1.0d-14
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getwfk 1
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#mGGA : different exchanges + PW92 LDA correlation
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ixc2 -12207 # 207 --> XC_MGGA_X_BJ06 012 --> XC_LDA_C_PW
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ixc3 -12208 # 208 --> XC_MGGA_X_TB09 012 --> XC_LDA_C_PW
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ixc4 -12209 # 209 --> XC_MGGA_X_RPP09 012 --> XC_LDA_C_PW
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ixc5 -12208 # 208 --> XC_MGGA_X_TB09 012 --> XC_LDA_C_PW
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xc_tb09_c5 1.58 #to fix the c parameter of the TB09 XC functional
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usekden 1
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acell 3*12
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ecut 20
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diemac 1.0d0
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diemix 0.7d0
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nstep 10
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nstep2 15
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nstep4 15
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xc_denpos 1.0d-7
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kptopt 0
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nkpt 1
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kpt 0 0 0
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#nsym 1
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natom 1
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nband 4
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occopt 0
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occ 2 2/3 2/3 2/3
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ntypat 1
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tolvrs 1.0d-16
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typat 1
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wtk 1
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znucl 6
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xred 3*0
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rprim 0.5 0.5 0.0
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0.0 0.5 0.5
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0.5 0.0 0.5
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pp_dirpath "$ABI_PSPDIR"
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pseudos "6-C.fhi"
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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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#%% t13.abo, tolnlines = 2, tolabs = 1.1e-6, tolrel = 2.0e-4, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% Isolated Carbon atom
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#%% Test the mGGA functionals generating directly XC potentials.
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#%% To make the test more poratble, we generate GGA-PBE wave functions as starting point.
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#%% Similar to test 08, but with smaller acell and ecut.
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#%% Without the use of a "large" xc_denpos, Tran-Blaha is hard to converge. Hypothesis : there is a strong non-linear
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#%% region, preventing the Anderson method to work effectively.
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#%% Note that the default iscf (=7) does not allow to converge with the default xc_denpos !
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#%% By contrast, things are much better behaved with xc_denpos on the order of 1.0e-7 .
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#%%<END TEST_INFO>
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