mirror of https://github.com/abinit/abinit.git
69 lines
1.8 KiB
Plaintext
69 lines
1.8 KiB
Plaintext
# Ga75In25N test primitive vector treatment in case of PAW and tolsym loose.
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ecut 5
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tolvrs 1.0d-12
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tolsym 1.0d-5
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#PAW Choose low values, for speed up
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pawecutdg 10
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pawxcdev 0
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pawnphi 10
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pawntheta 10
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# SCF procedure
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iscf 17
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nline 1
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nstep 1
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ecutsm 0.5
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# k-point grid
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kptopt 1
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ngkpt 1 1 1
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nshiftk 1
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shiftk 0.0 0.0 0.5
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#Definition of the atom types and unit cell
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ntypat 3
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znucl 31 49 7
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natom 8
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typat 1 1 1 2 3 3 3 3
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xred 2/3 1/3 2.3921912256E-01 #Ga
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2/3 1/3 7.6401272352E-01 #Ga
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1/3 2/3 1.7872659079E-03 #Ga
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1/3 2/3 5.0304138640E-01 #In
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2/3 1/3 4.1694600618E-01 #N
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2/3 1/3 9.4475972170E-01 #N
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1/3 2/3 1.8242591191E-01 #N
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1/3 2/3 7.0780797082E-01 #N
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acell 6.2789789812E+00 6.2789789812E+00 2.0617481121E+01
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# Note that these vectors are slightly misaligned with respect to cartesian axes. This induced incorrect treatment by LibPAW prior to v9.2.
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rprim 1.0000000000E+00 4.9609008825E-09 -2.0533856472E-08
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-4.9999999570E-01 8.6602540626E-01 2.0533856472E-08
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-2.2929541732E-08 1.3238377233E-08 1.0000000000E+00
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#rprim 1 0 0
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# -0.5 sqrt(0.75) 0
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# 0 0 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_paw_pbe_std/Ga.xml, Psdj_paw_pbe_std/In.xml, Psdj_paw_pbe_std/N.xml"
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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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#%% t190.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0;
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% keywords = PAW
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#%% description =
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#%% Ga75In25N, GGA, PAW.
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#%% Test correct treatment of primitive vectors that are slightly misaligned with cartesian axes.
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#%% Was mistreated by LibPAW prior to ABINITv9.2
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#%% topics = PAW
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#%%<END TEST_INFO>
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