mirror of https://github.com/abinit/abinit.git
88 lines
1.7 KiB
Plaintext
88 lines
1.7 KiB
Plaintext
# General informations
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#**********************
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rfmeth 1
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enunit 0
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eivec 1
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chneut 2
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selectz 0
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# Flags
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#*******
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dieflag 2
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ifcflag 0
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thmflag 0
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polflag 1
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relaxat 1
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relaxstr 1
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nstrfix 2
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istrfix 1 2
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targetpol 0.0 0.0 0.45
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# Frequence information
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#***********************
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nfreq 100
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frmin 0
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frmax 2E-3
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# Interatomic force constant information
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#****************************************
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dipdip 1
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nsphere 0
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ifcout 0
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ifcana 0
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natifc 2
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atifc 1 2
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# Thermal information (needed if thmflg is 1)
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#**********************************************
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nchan 500
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nwchan 10
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dostol 0.1
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thmtol 0.05
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! Use standard set of temperatures (default for ntemper, tempermin, temperinc)
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# Wavevector grid number 1
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#**************************
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brav 1
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ngqpt 4 4 4
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nqshft 1
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q1shft 0 0 0
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# Wavevector grid number 2
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#**************************
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ngrids 12
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ng2qpt 24 24 24
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# Wavevector list number 1
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#**************************
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nph1l 1
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qph1l 0 0 0 1
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# Wavevector list number 2 (Gamma point only, with limiting direction
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# in cartesian coordinates. )
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#*********************************************************************
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nph2l 3
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qph2l 1.0 0.0 0.0 0
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0.0 1.0 0.0 0
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0.0 0.0 1.0 0
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = anaddb
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#%% [files]
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#%% files_to_test =
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#%% t71.abo, tolnlines = 10, tolabs = 6.0e-10, tolrel = 2.000e-07
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#%% extra_inputs =t71.ddb.in.gz
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = M. Veithen
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#%% keywords =
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#%% description =
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#%% Tetragonal PbTiO3. Use ANADDB to impose a polarization with fixed in-plane lattice constant
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#%% topics = ConstrainedPol
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#%%<END TEST_INFO>
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