# Orthorhombic Al, for test of frozen-phonon in the metallic case # It shows that the varying and fixed occupation cases are very different ! ndtset 10 #Input that is common to most datasets, but not all acell 5.20 5.05 5.05 getden 3 getwfk 3 kptopt 3 natom 1 nband 3 nkpt 8 nqpt 1 occopt 4 tsmear 0.04 # to ensure good portability of the test typat 1 xred 0.0 0.0 0.0 #Dataset 1 : SCF with small number of k points getden1 0 getwfk1 0 kptopt1 1 nkpt1 1 nqpt1 0 prtden1 1 tolvrs1 1.0d-14 #Dataset 2 : non-SCF for all k points getden2 1 getwfk2 1 iscf2 -2 nqpt2 0 tolwfr2 1.0d-22 #Dataset 3 : SCF with large number of k points # This operation is rather rapid, since all the wavefunctions are already # known. Thus, nstep=1 is imposed. # Usually, this is not needed, # but here, one has to generate the occupation numbers for each k point, # in order to show the effect of varying or fixing the occupation numbers. getden3 0 getwfk3 2 nqpt3 0 prtden3 1 tolvrs3 1.0d-14 #Dataset 4 : non-SCF at q=1/2 0 0 iscf4 -2 qpt4 0.5d0 0.d0 0.d0 tolwfr4 1.0d-22 #Dataset 5 : RF at q=1/2 0 0 , varying occupation number case getwfq5 4 qpt5 0.5d0 0.0d0 0.0d0 rfatpol5 1 1 rfdir5 1 0 0 rfphon5 1 toldfe5 1.0d-8 #Dataset 6 : supercell calculation ngfft6 24 12 12 acell6 10.40 2*5.05 getden6 0 getwfk6 0 kptopt6 0 nkpt6 1 kpt6 0.5d0 2*0.25d0 wtk6 1 natom6 2 nband6 6 nqpt6 0 toldfe6 1.0d-12 typat6 1 1 xred6 3*0.0d0 0.5d0 2*0.0d0 #Dataset 7 : frozen-phonon supercell calculation , varying occupation number case ngfft7 24 12 12 acell7 10.40 2*5.05 getden7 0 getwfk7 6 kptopt7 0 nkpt7 1 kpt7 0.5d0 2*0.25d0 wtk7 1 natom7 2 nband7 6 nqpt7 0 toldfe7 1.0d-12 typat7 1 1 xred7 3*0.0d0 0.501d0 2*0.0d0 #Dataset 8 : RF at q=1/2 0 0 , fixed occupation number case #These input variables allow to take the occupation numbers from #the output of dataset 3, and consider them as fixed getocc8 3 occopt8 2 nband8 8*3 getwfq8 4 qpt8 0.5d0 0.0d0 0.0d0 rfatpol8 1 1 rfdir8 1 0 0 rfphon8 1 toldfe8 1.0d-8 #Dataset 9 : frozen-phonon supercell calculation , fixed occupation number case #These input variables allow to take the occupation numbers from #the output of dataset 6, and consider tham as fixed getocc9 6 occopt9 2 nband9 6 ngfft9 24 12 12 acell9 10.40 2*5.05 #Should be very fast, since output of dataset 6 should give perfect wfs getden9 0 getwfk9 6 kptopt9 0 nkpt9 1 kpt9 0.5d0 2*0.25d0 wtk9 1 natom9 2 nqpt9 0 toldfe9 1.0d-12 typat9 1 1 #Unperturbed atomic positions xred9 3*0.0d0 0.5d0 2*0.0d0 #Dataset 10 : frozen-phonon supercell calculation , fixed occupation number case getocc10 6 occopt10 2 nband10 6 ngfft10 24 12 12 acell10 10.40 2*5.05 getden10 0 getwfk10 6 kptopt10 0 nkpt10 1 kpt10 0.5d0 2*0.25d0 wtk10 1 natom10 2 nqpt10 0 toldfe10 1.0d-12 typat10 1 1 xred10 3*0.0d0 0.501d0 2*0.0d0 #Common data amu 26.96 ecut 4 enunit 2 ixc 1 nbdbuf 0 #This is needed to avoid boxcut lower than two in RF calculations ngfft 3*12 ngkpt 2 2 2 nsym 8 nstep 40 ntypat 1 rprim 1 0 0 0 1 0 0 0 1 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 tnons 24*0.0d0 znucl 13.0 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t11.out, tolnlines = 1, tolabs = 1.001e-09, tolrel = 2.000e-08 #%% psp_files = 13al.981214.fhi #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC, DFPT #%% authors = Unknown #%% description = #%% Orthorhombic Al system, q(1/2 0 0), partial occupation numbers. #%% Compares with frozen-phonon calculations. Examine two cases: #%% varying occupation numbers, and fixed occupation numbers. #%% A. Varying occupation numbers (occopt=4): #%% RF calculation in dataset 5 gives #%% 2DE equal to -3.812577 Ha, while finite difference of "TOTAL" #%% energy (datasets 6 and 7, including entropy term) gives -3.812230 Ha #%% (the agreement could be better with better finite difference) #%% B. Fixed occupation numbers (occopt=2): #%% RF calculation in dataset 8 gives #%% 2DE equal to +5.431807 Ha, while finite difference of total #%% energy (no entropy term is present with occopt=2) gives +5.431857 Ha #%% (the agreement could be better with better finite difference) #%%