mirror of https://github.com/abinit/abinit.git
78 lines
1.9 KiB
Plaintext
78 lines
1.9 KiB
Plaintext
# ----------------------------------------
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# - Input file for abinit -
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# - -
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# - PbTiO3 in-plane strain -
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# ----------------------------------------
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# 2-Options for output:
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# ---------------------
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prtden 0
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prtwf 0
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# 3-Parameters governing the convergence:
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# ---------------------------------------
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ecut 20.
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nstep 20
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toldff 1.d-5
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diemac 8.5
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iscf 7
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# 4-Options for the choice of calculation:
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# ----------------------------------------
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ionmov 2
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optcell 6
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ntime 25
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tolmxf 5.0d-4
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dilatmx 1.1
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ecutsm 0.5
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strprecon 0.1
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# 5-Definition of the unit cell:
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# ------------------------------
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rprim
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7.35103462455809E+00 0.00000000000000E+00 0.00000000000000E+00
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0.00000000000000E+00 7.35103462455809E+00 0.00000000000000E+00
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-9.46006288924841E-02 -9.46006290919748E-02 7.38001506874896E+00
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ntypat 3
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natom 5
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znucl 82 22 8
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typat 1 2 3*3 # Pb Ti O
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xred
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1.01785440935507E-03 1.01785440935481E-03 1.31751847896796E-01
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5.19313399341199E-01 5.19313399341199E-01 5.86037751484873E-01
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5.25450093266034E-01 2.67190421223540E-02 5.67510432302492E-01
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2.67190421223542E-02 5.25450093266034E-01 5.67510432302493E-01
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5.27499610861060E-01 5.27499610861060E-01 6.71895360133991E-02
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# 6-Definition of special K-points:
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# ---------------------------------
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kptopt 2
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ngkpt 2 2 2
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nband 32
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# 7-XC functional
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# ----------------------------
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ixc 3
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Pb_abi_LDA_1012.psp8, Ti_abi_LDA_1012.psp8, 08_O_r_LDA_1012_m.psp8"
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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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#%% t104.abo, tolnlines = 0, tolabs = 1.000e-07, tolrel = 1.000e-06;
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = Ch. Paillard
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#%% keywords =
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#%% description =
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#%% PbTiO3 with in-plane strain.
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#%% Relaxing the third vector using optcell 6
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#%% topics = crystal
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#%%<END TEST_INFO>
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