mirror of https://github.com/abinit/abinit.git
202 lines
5.8 KiB
Plaintext
202 lines
5.8 KiB
Plaintext
# 'Full' DFPT calculation of third derivatives using Second Order Sternheimer equation
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# Test on AlAs, with PAW pseudopotentials
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# (L. Baguet, 05.2018)
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# This is the most demanding test of nonlinear:
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# PAW + nsppol=2 + nsym=1 + kptopt=3 + empty bands
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# However, tolwfr and the number of kpoints are reduced to limit the computation time, leading to crazy results
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# Enable output for nonlinear (full DFPT only)
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#*****************************************************
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# nonlinear_info 1 # print details of 3rd derivatives in .out file (no time consuming)
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# nonlinear_info 2 # nonlinear_info=1 + debug_mode activated in nonlinear (time consuming)
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# nonlinear_info 3 # nonlinear_info=1 + debug_mode activated in rf2_init (time consuming)
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# nonlinear_info 4 # nonlinear_info=1 + debug_mode activated in both nonlinear and rf2_init (time consuming)
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# Elementary cell
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#*********************************
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acell 3*10.64
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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# Atoms
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#***********************
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natom 2
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ntypat 2
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znucl 13 33
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typat 1 2
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xred 0.00 0.00 0.00
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0.25 0.25 0.25
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# Exchange correlation functional
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#********************************
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ixc 7
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# Polarization
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#*******************************
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nsppol 2
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spinmagntarget 0
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# SCF procedure
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#*******************************
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nstep 100
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# Bands
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#*******************************
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occopt 1
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nband 12
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# Plane wave basis set
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#**************************************
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ecut 3.5
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ecutsm 0
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pawecutdg 7.0
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# K point grid
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#**************************************
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.5 0.5 0.5
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# The usual Monkhorst-Pack grid is not used in order to reduce the number of kpoints (and decrease the computation time)
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# nshiftk 4
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# shiftk 0.5 0.5 0.5
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# 0.5 0.0 0.0
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# 0.0 0.5 0.0
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# 0.0 0.0 0.5
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# Number of Datasets
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#**************************************
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# ndtset 7
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ndtset 3
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jdtset 5 6 7
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# PAW option
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#*******************************
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pawxcdev 0 # non-zero pawxcdev is not allowed for dataset 7, so we use pawxcdev=0 for all
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# Disable symmetries
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#**************************************
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nsym 1
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# For all datasets (except 1 and 2)
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#*******************************
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kptopt 3
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tolwfr 1.0d-18
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getden 2
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getwfk 2
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# DATASET1 : Ground state (density)
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#*******************************
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# getden1 0
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# getwfk1 0
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# tolvrs1 1.0d-8
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# kptopt1 1
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# DATASET2 : Ground state (highly converged wavefunction)
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#*******************************
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# getden2 1
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# getwfk2 1
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# tolwfr2 1.0d-20
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# DATASET3 : ddk (SCF cycles are useless)
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#*******************************
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# rfddk3 1
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# tolwfr3 1.0d-20
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## For a more effective non self-consistent computation:
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# nstep3 1
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# nline3 100
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# tolrde3 1.0d-30 # tolrde is choosen to be much lower than tolwfr.
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# This way the conjugate gradient steps stop at tolwfr, and not tolrde (usually around 1.0d-3).
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# If nline is sufficiently large, the computation converges in one step only.
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# DATASET4 : Phonons, Electric field
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#*******************************
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# rfelfd4 3
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# rfphon4 1
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# getddk4 3
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# prtden4 1
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# prepanl4 1
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# DATASET5 : dkdk
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#*******************************
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rf2_dkdk5 1
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getddk5 3
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prepanl5 1
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tolwfr5 1.0d-20
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# Non self-consistent computation : can converge in one step. If not, increase nline instead of nstep. tolrde is not used.
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nstep5 1
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nline5 100
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# DATASET6 : dkde
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#*******************************
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rf2_dkde6 1
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getddk6 3
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get1den6 4
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getdelfd6 4
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getdkdk6 5
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prepanl6 1
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tolwfr6 1.0d-18
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# Non self-consistent computation : can converge in one step. If not, increase nline instead of nstep. tolrde is not used.
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nstep6 1
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nline6 100
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# DATASET7 : 3DTE calculation (full DFPT)
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#*****************************************
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optdriver7 5 # for nonlinear calculation
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usepead7 0
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getddk7 3
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get1den7 4
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get1wf7 4
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getdkde7 6
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d3e_pert1_phon7 1
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d3e_pert1_elfd7 1
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d3e_pert2_elfd7 1
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d3e_pert3_elfd7 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pw_std/Al.xml, As.LDA_PW-JTH_sp.xml"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t87.abi, t88.abi, t89.abi
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#%% [shell]
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#%% post_commands =
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#%% ww_mv t88o_DS2_DEN t89o_DS2_DEN;
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#%% ww_mv t88o_DS2_WFK t89o_DS2_WFK;
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#%% ww_mv t88o_DS3_1WF7 t89o_DS3_1WF7;
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#%% ww_mv t88o_DS3_1WF8 t89o_DS3_1WF8;
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#%% ww_mv t88o_DS3_1WF9 t89o_DS3_1WF9;
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#%% ww_mv t88o_DS4_DEN1 t89o_DS4_DEN1;
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#%% ww_mv t88o_DS4_DEN2 t89o_DS4_DEN2;
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#%% ww_mv t88o_DS4_DEN3 t89o_DS4_DEN3;
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#%% ww_mv t88o_DS4_DEN4 t89o_DS4_DEN4;
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#%% ww_mv t88o_DS4_DEN5 t89o_DS4_DEN5;
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#%% ww_mv t88o_DS4_DEN6 t89o_DS4_DEN6;
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#%% ww_mv t88o_DS4_DEN10 t89o_DS4_DEN10;
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#%% ww_mv t88o_DS4_DEN11 t89o_DS4_DEN11;
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#%% ww_mv t88o_DS4_DEN12 t89o_DS4_DEN12;
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#%% ww_mv t88o_DS4_1WF1 t89o_DS4_1WF1;
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#%% ww_mv t88o_DS4_1WF2 t89o_DS4_1WF2;
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#%% ww_mv t88o_DS4_1WF3 t89o_DS4_1WF3;
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#%% ww_mv t88o_DS4_1WF4 t89o_DS4_1WF4;
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#%% ww_mv t88o_DS4_1WF5 t89o_DS4_1WF5;
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#%% ww_mv t88o_DS4_1WF6 t89o_DS4_1WF6;
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#%% ww_mv t88o_DS4_1WF10 t89o_DS4_1WF10;
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#%% ww_mv t88o_DS4_1WF11 t89o_DS4_1WF11;
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#%% ww_mv t88o_DS4_1WF12 t89o_DS4_1WF12
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#%% [files]
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#%% files_to_test =
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#%% t88.abo, tolnlines =0 , tolabs =1.0E-8, tolrel = 1.0E-8, fld_options = -medium;
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = L. Baguet
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#%% keywords = PAW, DFPT, NONLINEAR
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#%% description =
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#%% 'Full' DFPT computation of third derivatives in Nonlinear (dataset 7).
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#%% Preceded by resolution of Second-order Sternheimer equations (dataset 5 and 6).
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#%% Give same results than t84.in if tolwfr is increased and the Monkhorst-Pack k-grid is used.
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#%%<END TEST_INFO>
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