# Crystalline La2O3 : computation of the total energy # ndtset 4 acell 14.4564 14.4564 37.0481 prtvol 3 #optcell 1 chkprim 0 #ionmov 1 nline1 12 #ntime 2 mkmem 0 #Specific to ground state calculation irdwfk1 1 # Automatic generation of k points, taking # into account the symmetry # toldfe 1.00000000E-06 # SCF stopping criterion iscf1 5 iscf2 -2 # Self-consistent calculation, using algorithm 5 iscf3 -2 iscf4 -2 # prtgeo 8 # prtcml 1 occopt1 3 occopt2 7 occopt3 7 occopt4 7 # irdwfk2 0 prtdos1 0 prtdos2 1 prtdos3 1 prtdos4 1 prtden1 1 getden2 -1 getden3 -2 getden4 -3 kptopt1 1 # Option for the automatic generation of k points, taking # into account the symmetry kptopt2 -1 kptopt3 -1 kptopt4 -1 ####################################################################### #Common input variables #Definition of the unit cell rprim 1.0 0.00 0.00 0.00 1.0 0.00 0.00 0.00 1.0 #Definition of the atom types ntype 3 # There are two types of atom zatnum 58.00000 8.00000 78.00000 # The keyword "zatnum" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, type 1 is the Aluminum, # type 2 is the Arsenic. #Definition of the atoms natom 47 # There are 16 atoms type 3 1 1 1 2 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 # The first is of type 1 (Al), the second is of type 2 (As). xred -0.080960762639 0.000000000000 -0.022183351231 0.557552875150 0.000000000000 -0.024573585230 -0.007185556778 0.500000000000 -0.012846440995 0.491779078416 0.500000000000 -0.016680967757 0.723873306279 0.000000000000 0.060091872568 -0.002420246252 0.275321539403 0.048313671773 -0.002420246252 0.724678460597 0.048313671773 0.256071500643 0.500000000000 0.034216648087 0.727287370640 0.500000000000 0.037301648442 0.471214650925 0.773853685549 0.026146097048 0.471214650925 0.226146314451 0.026146097048 -0.018714283270 0.000000000000 0.124809565074 0.505863695682 0.000000000000 0.137652955383 0.000932345411 0.500000000000 0.140087535515 0.499659442783 0.500000000000 0.137672110094 0.240346708701 0.000000000000 0.170756387339 0.749199284548 0.000000000000 0.198465702881 -0.003176636391 0.241924919741 0.193711577420 -0.003176636391 0.758075080259 0.193711577420 0.250145076425 0.500000000000 0.194432119961 0.747749883324 0.500000000000 0.193603056516 0.498641631105 0.748888482321 0.192622844220 0.498641631105 0.251111517679 0.192622844220 -0.004273172109 0.000000000000 0.283687864551 0.508868770164 0.000000000000 0.290543744703 -0.000056349999 0.500000000000 0.291061229781 0.499497985270 0.500000000000 0.290309948705 0.249575116884 0.000000000000 0.336488878121 0.753954870202 0.000000000000 0.345592833825 0.000128966285 0.248500144619 0.343461737945 0.000128966285 0.751499855381 0.343461737945 0.250482888569 0.500000000000 0.345404015633 0.749440264074 0.500000000000 0.345199726472 0.500959167085 0.750627314522 0.344801754519 0.500959167085 0.249372685478 0.344801754519 -0.001830055833 0.000000000000 0.445871831156 0.501322679127 0.000000000000 0.449501997194 0.000205739124 0.500000000000 0.449807369005 0.500006137585 0.500000000000 0.449552177209 0.248469859388 0.000000000000 0.492665632243 0.751516975026 0.000000000000 0.495302572831 0.000106166937 0.248210471816 0.494471907501 0.000106166937 0.751789528184 0.494471907501 0.250082185548 0.500000000000 0.496127750576 0.750081688887 0.500000000000 0.495978546469 0.499909578671 0.750237014059 0.495792505530 0.499909578671 0.249762985941 0.495792505530 #Gives the number of band, explicitely (do not take the default) nband1 216 # For an insulator (if described correctly as an insulator nband2 250 nband3 250 nband4 250 # by DFT), there is no need to include conduction bands # in response-function calculations #Definition of the planewave basis set ecut 30.00000000 #Definition of the k-point grid kptbounds2 0.0 0.0 0.0 # gamma point 0.5 0.0 0.0 # A point kptbounds3 0.5 0.0 0.0 0.5 0.5 0.0 kptbounds4 0.5 0.5 0.0 0.0 0.0 0.0 ndivk2 10 ndivk3 10 ndivk4 10 ngkpt1 2 2 2 nshiftk1 1 shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01 ixc 2 tsmear 1.00000000E-02 #Definition of the SCF procedure nstep 60 # Maximal number of SCF cycles # Maximal number of SCF cycles diemac 7.00000000E+00 # Although this is not mandatory, it is worth to # precondition the SCF cycle. The model dielectric # function used as the standard preconditioner # is described in the "dielng" input variable section. # The dielectric constant of AlAs is smaller that the one of Si (=12). toldfe1 1.0d-8 # Will stop when, twice in a row, the difference # between two consecutive evaluations of total energy # differ by less than toldfe (in Hartree) toldfe2 0.0 tolwfr2 2.225073858507d-12 toldfe3 0.0 tolwfr3 2.225073858507d-12 toldfe4 0.0 tolwfr4 2.225073858507d-12