Thanks a lot, Paolo! I appreciate it. On Sat, Nov 7, 2015 at 7:12 PM, Paolo Giannozzi <[email protected]> wrote:
> If I remember correctly anatase has 12 atoms in a simple tetragonal unit > cell. This is an example of input data I found in my disk. > > Note that HGH pseudopotentials are 1) very hard: 40 Ry for wavefunctions > is way too small, and 2) norm-conserving: increasing the ratio between > ecutrho and ecutwfc beyond its standard value 4 is not justified, > > Paolo > > On Sat, Nov 7, 2015 at 12:16 AM, Safa Alzaim <[email protected]> > wrote: > >> Many thanks, Giovanni, for your explanation. Unfortunately, I am still >> getting errors. What could be the issue with the code below? I've checked >> all the values. >> Thanks, >> Safa >> >> &CONTROL >> title = anatase1 , >> calculation = 'scf' , >> restart_mode = 'from_scratch' , >> wf_collect = .true. , >> outdir = '/home/osboxes/qe/PWgui-5.2.1/' , >> wfcdir = '/home/osboxes/qe/PWgui-5.2.1/' , >> pseudo_dir = '/home/osboxes/qe/mypseudo/' , >> prefix = 'anatasetry1' , >> / >> &SYSTEM >> ibrav = 7, >> A = 3.73 , >> C = 9.37 , >> nat = 6, >> ntyp = 2, >> ecutwfc = 40 , >> ecutrho = 320 , >> / >> &ELECTRONS >> conv_thr = 1.0d-8 , >> mixing_mode = 'plain' , >> diagonalization = 'david' , >> / >> ATOMIC_SPECIES >> Ti 46.86700 Ti.blyp-sp-hgh.UPF >> O 15.99400 O.blyp-hgh.UPF >> ATOMIC_POSITIONS crystal >> Ti 0.000000000 0.000000000 0.000000000 >> Ti 0.000000000 0.500000000 0.250000000 >> O 0.000000000 0.000000000 0.208000000 >> O 0.000000000 0.000000000 -0.208000000 >> O 0.000000000 0.500000000 0.458000000 >> O 0.000000000 0.500000000 0.292000000 >> K_POINTS automatic >> 2 2 1 1 1 1 >> >> >> >> >> >> >> >> On Thu, Nov 5, 2015 at 9:00 AM, Giovanni Cantele < >> [email protected]> wrote: >> >>> Dear Safa, >>> >>> the errors you get is because you input the TiO2 anatase primitive unit >>> cell, but include also periodic replicas of some atoms, that means that as >>> the scf cycle starts, some atoms overlap and it will never converge! >>> >>> For example: >>> Ti 0.000000000 0.000000000 0.000000000 >>> and >>> Ti 3.730000000 0.000000000 0.000000000 >>> are obtained one from the other through a lattice translation (a,0,0) >>> and so they cannot be included both in the ATOMIC_POSITIONS card if the A >>> and C parameters specify the crystal primitive cell. >>> >>> If you want to use the cif file with VESTA, before exporting the xyz >>> coordinates you must be sure that only the atoms in the primitive cell are >>> shown. However, you can also look through lot of papers published >>> on TiO2 anatase and related systems. If you do so, you discover that the >>> unit cell contains two TiO units with Ti ions at 0,0,0 and (0, 1/2 , 1/4) >>> and O ions at (0,0,u), (0,0,-u), (0,1/2 ,u+1/4 ) and (0,1/2 , 1/2-u) with >>> u=0.208. >>> This coordinates are in crystal units. >>> >>> >>> Giovanni >>> >>> -- >>> >>> Giovanni Cantele, PhD >>> CNR-SPIN >>> c/o Dipartimento di Fisica >>> Universita' di Napoli "Federico II" >>> Complesso Universitario M. S. Angelo - Ed. 6 >>> Via Cintia, I-80126, Napoli, Italy >>> e-mail: [email protected] >>> Phone: +39 081 676910 >>> Skype contact: giocan74 >>> >>> ResearcherID: http://www.researcherid.com/rid/A-1951-2009 >>> Web page: http://people.na.infn.it/~cantele >>> >>> > On 05 Nov 2015, at 02:43, Safa Alzaim <[email protected]> wrote: >>> > >>> > Hello All, >>> > I am new at QE, so please excuse the simplicity of my questions. I >>> am working with bulk TiO2 anatase. I downloaded a cif, and then used Vesta >>> to convert the data to xyz coordinates. However, I get the 31 atom unit >>> cell instead of the primitive cell. In any case, I entered A and C values. >>> I keep getting errors when I try to run the file. If anybody could help, >>> I'd really appreciate it. >>> > Thanks! >>> > Safa >>> > >>> > >>> > &CONTROL >>> > title = anatase1 , >>> > calculation = 'scf' , >>> > restart_mode = 'from_scratch' , >>> > wf_collect = .true. , >>> > outdir = '/home/osboxes/qe/PWgui-5.2.1/' , >>> > wfcdir = '/home/osboxes/qe/PWgui-5.2.1/' , >>> > pseudo_dir = '/home/osboxes/qe/mypseudo/' , >>> > prefix = 'anatasetry1' , >>> > / >>> > &SYSTEM >>> > ibrav = 7, >>> > A = 3.73 , >>> > C = 9.37 , >>> > nat = 31, >>> > ntyp = 2, >>> > ecutwfc = 40 , >>> > ecutrho = 320 , >>> > / >>> > &ELECTRONS >>> > conv_thr = 1.0d-8 , >>> > mixing_mode = 'plain' , >>> > diagonalization = 'david' , >>> > / >>> > ATOMIC_SPECIES >>> > Ti 46.86700 Ti.blyp-sp-hgh.UPF >>> > O 15.99400 O.blyp-hgh.UPF >>> > ATOMIC_POSITIONS angstrom >>> > Ti 0.000000000 0.000000000 0.000000000 >>> > Ti 0.000000000 0.000000000 9.370000000 >>> > Ti 0.000000000 3.730000000 0.000000000 >>> > Ti 0.000000000 3.730000000 9.370000000 >>> > Ti 3.730000000 0.000000000 0.000000000 >>> > Ti 3.730000000 0.000000000 9.370000000 >>> > Ti 3.730000000 3.730000000 0.000000000 >>> > Ti 3.730000000 3.730000000 9.370000000 >>> > Ti 1.865000000 1.865000000 4.685000000 >>> > Ti 0.000000000 1.865000000 2.342500000 >>> > Ti 3.730000000 1.865000000 2.342500000 >>> > Ti 1.865000000 0.000000000 7.027500000 >>> > Ti 1.865000000 3.730000000 7.027500000 >>> > O 0.000000000 0.000000000 1.874000000 >>> > O 0.000000000 3.730000000 1.874000000 >>> > O 3.730000000 0.000000000 1.874000000 >>> > O 3.730000000 3.730000000 1.874000000 >>> > O 1.865000000 1.865000000 6.559000000 >>> > O 0.000000000 1.865000000 4.216500000 >>> > O 3.730000000 1.865000000 4.216500000 >>> > O 1.865000000 0.000000000 8.901500000 >>> > O 1.865000000 3.730000000 8.901500000 >>> > O 1.865000000 0.000000000 5.153500000 >>> > O 1.865000000 3.730000000 5.153500000 >>> > O 0.000000000 1.865000000 0.468500000 >>> > O 3.730000000 1.865000000 0.468500000 >>> > O 1.865000000 1.865000000 2.811000000 >>> > O 0.000000000 0.000000000 7.496000000 >>> > O 0.000000000 3.730000000 7.496000000 >>> > O 3.730000000 0.000000000 7.496000000 >>> > O 3.730000000 3.730000000 7.496000000 >>> > K_POINTS automatic >>> > 2 2 1 1 1 1 >>> > >>> > _______________________________________________ >>> > Pw_forum mailing list >>> > [email protected] >>> > http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
