ibrav = 2 is correct, but you need to confirm if your atomic positions are really those that in a PRIMITIVE cell.
Huiqun ----- Original Message ----- From: "Chaohao Hu" <[email protected]> To: <pw_forum at pwscf.org> Sent: Thursday, November 09, 2006 2:15 PM Subject: Re: [Pw_forum] Another question about building a spinel structure >I am sorry for my careless mistake. "ATOMIC_POSITIONS" should be set to >"crystal" > option. Now this structure is OK. However, for the case of "ibrav= 0", I > still > can not solve it. > >>Dear pwscf users, >>Now I want to visualize a spinel structure Al2MgO4 (space group: F-3dm; >>227) >>using XCrySDen. But I can not visualize it rightly. My input files are >>enclosed >>here. Please you help me anlysis it. >>======================================= >>cat > spinel.scf.in << EOF >> &control >> calculation='scf' >> restart_mode='from_scratch', >> tstress = .true. >> tprnfor = .true. >> prefix='spinel', >> pseudo_dir = '$PSEUDO_DIR/', >> outdir='$TMP_DIR/' >> / >> &system >> ibrav= 2, celldm(1) =15.2595, nat= 14, ntyp= 3, >> ecutwfc =36.0 >> / >> &electrons >> conv_thr = 1.0d-8 >> mixing_beta = 0.7 >> / >>ATOMIC_SPECIES >> Mg 24.305 Mg.pw91-np-van.UPF >> Al 26.982 Al.pw91-n-van.UPF >> O 15.9994 O.pbe-van_ak.UPF >>ATOMIC_POSITIONS >>Mg 0.125 0.125 0.125 >>Mg -0.125 -0.125 -0.125 >>Al 0.5 0.5 0.5 >>Al 0 0.5 0.5 >>Al 0.5 0 0.5 >>Al 0.5 0.5 0 >>O 0.236 0.236 0.236 >>O -0.208 0.236 0.236 >>O 0.236 -0.208 0.236 >>O 0.236 0.236 -0.208 >>O -0.236 -0.236 -0.236 >>O 0.208 -0.236 -0.236 >>O -0.236 0.208 -0.236 >>O -0.236 -0.236 0.208 >>K_POINTS {automatic} >> 5 5 5 1 1 1 >>EOF >>========================================== >> >>However, when I change "ibrav" from 2 to 0, some error information always >>appears as following: >>======================== >>invalid number: incomprehensible list input >>apparent state: unit 5 (unnamed) >>last format: list io >>lately reading sequential formatted external IO >>======================== >> >>cat > spinel.scf.in << EOF >> &control >> calculation='scf' >> restart_mode='from_scratch', >> tstress = .true. >> tprnfor = .true. >> prefix='spinel', >> pseudo_dir = '$PSEUDO_DIR/', >> outdir='$TMP_DIR/' >> / >> &system >> ibrav= 0, celldm(1) =15.259, nat= 14, ntyp= 3, >> ecutwfc =36.0 >> / >> &electrons >> conv_thr = 1.0d-8 >> mixing_beta = 0.7 >> / >>ATOMIC_SPECIES >> Mg 24.305 Mg.pw91-np-van.UPF >> Al 26.982 Al.pw91-n-van.UPF >> O 15.9994 O.pbe-van_ak.UPF >>ATOMIC_POSITIONS >>Mg 0.125 0.125 0.125 >>Mg -0.125 -0.125 -0.125 >>Al 0.5 0.5 0.5 >>Al 0 0.5 0.5 >>Al 0.5 0 0.5 >>Al 0.5 0.5 0 >>O 0.236 0.236 0.236 >>O -0.208 0.236 0.236 >>O 0.236 -0.208 0.236 >>O 0.236 0.236 -0.208 >>O -0.236 -0.236 -0.236 >>O 0.208 -0.236 -0.236 >>O -0.236 0.208 -0.236 >>O -0.236 -0.236 0.208 >>K_POINTS {automatic} >> 5 5 5 1 1 1 >>CELL_PARAMETERS >> 0.0000 0.5000 0.5000 >> 0.5000 0.0000 0.5000 >> 0.5000 0.5000 0.0000 >>EOF >>=========================================== >>How to solve this problem? >> >>Best regards, >>Chaohao >> >>============================================================ >>Dr. Chaohao Hu >>Institute of Metal Research, Chinese Academy of Sciences--IMR >>Wenhua Road, 72 >>110016, Shenyang, Liaoning (China) >>Phone: +86-024-23971641 >>Email: chhu at imr.ac.cn >> >> >> >>_______________________________________________ >>Pw_forum mailing list >>Pw_forum at pwscf.org >>http://www.democritos.it/mailman/listinfo/pw_forum >> > > Thanks in advance. > Best regards, > Chaohao > > ============================================================ > Dr. Chaohao Hu > Institute of Metal Research, Chinese Academy of Sciences--IMR > Wenhua Road, 72 > 110016, Shenyang, Liaoning (China) > Phone: +86-024-23971641 > Email: chhu at imr.ac.cn > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
