mirror of https://github.com/abinit/abinit.git
253 lines
5.9 KiB
Plaintext
253 lines
5.9 KiB
Plaintext
# Orthorhombic Al, for test of frozen-phonon in the metallic case
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# GGA
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ndtset 11
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ixc 11
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#Input that is common to most datasets, but not all
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acell 5.20 5.05 5.05
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getden 3
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getwfk 3
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kptopt 3
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natom 1
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nband 3
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nkpt 8
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nqpt 1
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occopt 4
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tsmear 0.04 # to ensure good portability of the test
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typat 1
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xred 0.0 0.0 0.0
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#Dataset 1 : SCF with small number of k points
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getden1 0
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getwfk1 0
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kptopt1 1
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nkpt1 1
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nqpt1 0
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prtden1 1
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tolvrs1 1.0d-14
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#Dataset 2 : non-SCF for all k points
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getden2 1
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getwfk2 1
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iscf2 -2
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nqpt2 0
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tolwfr2 1.0d-22
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#Dataset 3 : SCF with large number of k points
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# This operation is rather rapid, since all the wavefunctions are already
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# known.
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# Usually, this is not needed,
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# but here, one has to generate the occupation numbers for each k point,
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# in order to show the effect of varying or fixing the occupation numbers.
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getden3 0 # Otherwise equal to 3
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getwfk3 2
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nqpt3 0
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prtden3 1
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tolvrs3 1.0d-14
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#Dataset 4 : non-SCF at q=1/2 0 0
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iscf4 -2
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qpt4 0.5d0 0.d0 0.d0
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tolwfr4 1.0d-22
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#Dataset 5 : RF at q=1/2 0 0 , varying occupation number case
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getwfq5 4
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qpt5 0.5d0 0.0d0 0.0d0
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rfdir5 1 0 0
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rfphon5 1
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toldfe5 1.0d-8
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#Dataset 6 : supercell calculation
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ngfft6 24 12 12
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acell6 10.40 2*5.05
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getden6 0 # Otherwise equal to 3
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getwfk6 0
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kptopt6 0
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nkpt6 1
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kpt6 0.5d0 2*0.25d0
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wtk6 1
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natom6 2
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nband6 6
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nqpt6 0
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tolvrs6 1.0d-14
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typat6 1 1
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xred6 3*0.0d0
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0.5d0 2*0.0d0
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#Dataset 7 : frozen-phonon supercell calculation , varying occupation number case
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ngfft7 24 12 12
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acell7 10.40 2*5.05
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getden7 0 # Otherwise equal to 3
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getwfk7 6
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kptopt7 0
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nkpt7 1
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kpt7 0.5d0 2*0.25d0
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wtk7 1
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natom7 2
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nband7 6
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nqpt7 0
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toldfe7 1.0d-12
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typat7 1 1
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xred7 3*0.0d0
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0.501d0 2*0.0d0
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#Dataset 8 : RF at q=1/2 0 0 , fixed occupation number case
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#These input variables allow to take the occupation numbers from
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#the output of dataset 3, and consider them as fixed
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getocc8 3
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occopt8 2
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nband8 8*3
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getwfq8 4
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qpt8 0.5d0 0.0d0 0.0d0
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rfdir8 1 0 0
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rfphon8 1
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toldfe8 1.0d-8
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#Dataset 9 : frozen-phonon supercell calculation , fixed occupation number case
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#These input variables allow to take the occupation numbers from
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#the output of dataset 6, and consider them as fixed
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getocc9 6
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occopt9 2
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nband9 6
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ngfft9 24 12 12
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acell9 10.40 2*5.05
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#Should be very fast, since output of dataset 6 should give perfect wfs
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getden9 0 # Otherwise equal to 3
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getwfk9 6
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kptopt9 0
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nkpt9 1
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kpt9 0.5d0 2*0.25d0
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wtk9 1
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natom9 2
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nqpt9 0
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tolvrs9 1.0d-14
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typat9 1 1
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#Unperturbed atomic positions
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xred9 3*0.0d0
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0.5d0 2*0.0d0
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#Dataset 10 : frozen-phonon supercell calculation , fixed occupation number case
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getocc10 6
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occopt10 2
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nband10 6
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ngfft10 24 12 12
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acell10 10.40 2*5.05
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getden10 0 # Otherwise equal to 3
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getwfk10 6
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kptopt10 0
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nkpt10 1
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kpt10 0.5d0 2*0.25d0
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wtk10 1
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natom10 2
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nqpt10 0
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tolvrs10 1.0d-15
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typat10 1 1
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xred10 3*0.0d0
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0.501d0 2*0.0d0
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#Dataset 11 : RF supercell calculation at Gamma, fixed occupation number case
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nqpt11 1
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qpt11 3*0.0d0
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rfatpol11 1 1
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rfdir11 1 0 0
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rfphon11 1
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getden11 0 # Otherwise equal to 3
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getocc11 9
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occopt11 2
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nband11 6
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ngfft11 24 12 12
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acell11 10.40 2*5.05
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getwfk11 9
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kptopt11 0
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nkpt11 1
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kpt11 0.5d0 2*0.25d0
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wtk11 1
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natom11 2
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toldfe11 2.0d-12
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typat11 1 1
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#Unperturbed atomic positions
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xred11 3*0.0d0
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0.5d0 2*0.0d0
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#Backwards compatibility
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asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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#Common data
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amu 26.96
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ecut 4
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enunit 2
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nbdbuf 0
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#This is needed to avoid boxcut lower than two in RF calculations
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ngfft 3*12
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ngkpt 2 2 2
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nsym 8
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nstep 9
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ntypat 1
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rprim 1 0 0 0 1 0 0 0 1
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symrel 1 0 0 0 1 0 0 0 1
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1 0 0 0 -1 0 0 0 1
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1 0 0 0 1 0 0 0 -1
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1 0 0 0 -1 0 0 0 -1
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1 0 0 0 0 1 0 1 0
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1 0 0 0 0 -1 0 1 0
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1 0 0 0 0 1 0 -1 0
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1 0 0 0 0 -1 0 -1 0
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tnons 24*0.0d0
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znucl 13.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "13al.981214.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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#%% t18.abo, tolnlines = 3, tolabs = 5.0e-07, tolrel = 2.0e-08
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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 = NC, DFPT
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#%% description =
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#%% Orthorhombic Al system, q(1/2 0 0), partial occupation numbers.
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#%% Compares with frozen-phonon calculations.
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#%% Similar to test v2 #11, except use of PBE GGA.
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#%% Examine two cases:
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#%% varying occupation numbers, and fixed occupation numbers.
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#%% A. Varying occupation numbers (occopt=4):
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#%% RF calculation in dataset 5 gives
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#%% 2DE equal to -4.053115 Ha, while finite difference of "TOTAL"
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#%% energy (datasets 6 and 7, including entropy term) gives -4.0475002 Ha.
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#%% This is fair, BUT it does not improve with a better
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#%% finite-difference, so there is a problem.
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#%% B. Fixed occupation numbers (occopt=2):
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#%% RF calculation in dataset 8 gives
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#%% 2DE equal to +5.394365 Ha, while finite difference of total
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#%% energy (no entropy term is present with occopt=2) gives +5.3998556 Ha
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#%% This is fair, BUT it does not improve with a better
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#%% finite-difference, so there is a problem.
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#%% Then, in dataset 11, compute phonon frequencies at Gamma
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#%% of the doubled cell. The 2DTE is 10.7997781 Ha, which
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#%% corresponds to 5.3998890 Ha, so in much better agreement
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#%% with the frozen-phonon calculation.
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#%% TO BE UNDERSTOOD ...
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#%%<END TEST_INFO>
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