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