[Pw_forum] atoms overlapped
Dear Tommaso The atom coordinates are crystal not angstrom. In addition there should be no atoms at position 100, 010. Etc... Hope this help Pascal > > From: Tommaso Francese > Sent: Wed Apr 30 14:15:22 CEST 2014 > To: > Subject: [Pw_forum] atoms overlapped > > > Dear all QE users, > i?m trying to make a scf calculation of a cubic zirconia. I verified the > structure with xcrysden, and it seems to be correct. But when i run the code, > it turns out that there is an overlapping of atomic positions. Here i attach > the code i used, can anyone help me? > Thanks in advance!!! > Tommaso Francese, Universit? C? Foscari di Venezia > > > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = '/home/***/QE/espresso-5.0.2/tmp/' , > pseudo_dir = '/home/***/upf_files/' , > prefix = 'zrcubic' , > disk_io = 'high' , > / > &SYSTEM >ibrav = 1, >A = 5.1454 , >B = 5.1454 , >C = 5.1454 , >cosAB = 0 , >cosAC = 0 , >cosBC = 0 , > nat = 22, > ntyp = 2, > ecutwfc = 30 , > ecutrho = 120 , > nbnd = 80, >input_dft = 'B3LYP' , > occupations = 'fixed' , > exxdiv_treatment = 'gygi-baldereschi' , > / > &ELECTRONS > conv_thr = 1.0D-4 , > mixing_mode = 'plain' , > mixing_beta = 0.7 , > diagonalization = 'david' , > diago_full_acc = .true. , > / > ATOMIC_SPECIES >Zr 91.22400 Zr.pz-mt_fhi.UPF > O 15.99900 O.pz-mt_fhi.UPF > ATOMIC_POSITIONS angstroms >Zr 0.00.00.0 >Zr 0.00.01.0 >Zr 0.01.00.0 >Zr 0.01.01.0 >Zr 1.00.00.0 >Zr 1.00.01.0 >Zr 1.01.00.0 >Zr 1.01.01.0 >Zr 0.00.50.5 >Zr 1.00.50.5 >Zr 0.50.00.5 >Zr 0.51.00.5 >Zr 0.50.50.0 >Zr 0.50.51.0 > O 0.250000.250000.25000 > O 0.750000.750000.75000 > O 0.750000.750000.25000 > O 0.250000.250000.75000 > O 0.750000.250000.75000 > O 0.250000.750000.25000 > O 0.250000.750000.75000 > O 0.750000.250000.25000 > K_POINTS automatic > 4 4 4 1 1 1 >
[Pw_forum] atoms overlapped
On 30 Apr 2014, at 14:15, Tommaso Francese wrote: > Dear all QE users, > i?m trying to make a scf calculation of a cubic zirconia. I verified the > structure with xcrysden, and it seems to be correct. But when i run the code, > it turns out that there is an overlapping of atomic positions. Here i attach > the code i used, can anyone help me? > Thanks in advance!!! > Tommaso Francese, Universit? C? Foscari di Venezia > > > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = '/home/***/QE/espresso-5.0.2/tmp/' , > pseudo_dir = '/home/***/upf_files/' , > prefix = 'zrcubic' , > disk_io = 'high' , > / > &SYSTEM >ibrav = 1, >A = 5.1454 , >B = 5.1454 , >C = 5.1454 , >cosAB = 0 , >cosAC = 0 , >cosBC = 0 , > nat = 22, > ntyp = 2, > ecutwfc = 30 , > ecutrho = 120 , > nbnd = 80, >input_dft = 'B3LYP' , > occupations = 'fixed' , > exxdiv_treatment = 'gygi-baldereschi' , > / > &ELECTRONS > conv_thr = 1.0D-4 , > mixing_mode = 'plain' , > mixing_beta = 0.7 , > diagonalization = 'david' , > diago_full_acc = .true. , > / > ATOMIC_SPECIES >Zr 91.22400 Zr.pz-mt_fhi.UPF > O 15.99900 O.pz-mt_fhi.UPF > ATOMIC_POSITIONS angstroms >Zr 0.00.00.0 >Zr 0.00.01.0 >Zr 0.01.00.0 >Zr 0.01.01.0 >Zr 1.00.00.0 >Zr 1.00.01.0 >Zr 1.01.00.0 >Zr 1.01.01.0 >Zr 0.00.50.5 >Zr 1.00.50.5 >Zr 0.50.00.5 >Zr 0.51.00.5 >Zr 0.50.50.0 >Zr 0.50.51.0 > O 0.250000.250000.25000 > O 0.750000.750000.75000 > O 0.750000.750000.25000 > O 0.250000.250000.75000 > O 0.750000.250000.75000 > O 0.250000.750000.25000 > O 0.250000.750000.75000 > O 0.750000.250000.25000 > K_POINTS automatic > 4 4 4 1 1 1 > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum Because your input position coordinates are all 0, 1/4, 2/4, 3/4, 1 it is likely that you meant to give them in crystal units rather than angstrom as you specified in the input. In any case, you find attached the image of what crystal your input is referring to. As you might understand, there are very many overlapping atoms. Giovanni PS I?m not very sure that, for the pseudo potentials you chooses, a 30 Ry cutoff would give you converged results. -- 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: giovanni.cantele at spin.cnr.it Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140430/ae5caddf/attachment.html -- next part -- A non-text attachment was scrubbed... Name: Screenshot 2014-04-30 14.45.58.png Type: image/png Size: 82289 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140430/ae5caddf/attachment.png
[Pw_forum] atoms overlapped
Dear all QE users, i?m trying to make a scf calculation of a cubic zirconia. I verified the structure with xcrysden, and it seems to be correct. But when i run the code, it turns out that there is an overlapping of atomic positions. Here i attach the code i used, can anyone help me? Thanks in advance!!! Tommaso Francese, Universit? C? Foscari di Venezia &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/***/QE/espresso-5.0.2/tmp/' , pseudo_dir = '/home/***/upf_files/' , prefix = 'zrcubic' , disk_io = 'high' , / &SYSTEM ibrav = 1, A = 5.1454 , B = 5.1454 , C = 5.1454 , cosAB = 0 , cosAC = 0 , cosBC = 0 , nat = 22, ntyp = 2, ecutwfc = 30 , ecutrho = 120 , nbnd = 80, input_dft = 'B3LYP' , occupations = 'fixed' , exxdiv_treatment = 'gygi-baldereschi' , / &ELECTRONS conv_thr = 1.0D-4 , mixing_mode = 'plain' , mixing_beta = 0.7 , diagonalization = 'david' , diago_full_acc = .true. , / ATOMIC_SPECIES Zr 91.22400 Zr.pz-mt_fhi.UPF O 15.99900 O.pz-mt_fhi.UPF ATOMIC_POSITIONS angstroms Zr 0.00.00.0 Zr 0.00.01.0 Zr 0.01.00.0 Zr 0.01.01.0 Zr 1.00.00.0 Zr 1.00.01.0 Zr 1.01.00.0 Zr 1.01.01.0 Zr 0.00.50.5 Zr 1.00.50.5 Zr 0.50.00.5 Zr 0.51.00.5 Zr 0.50.50.0 Zr 0.50.51.0 O 0.250000.250000.25000 O 0.750000.750000.75000 O 0.750000.750000.25000 O 0.250000.250000.75000 O 0.750000.250000.75000 O 0.250000.750000.25000 O 0.250000.750000.75000 O 0.750000.250000.25000 K_POINTS automatic 4 4 4 1 1 1 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140430/6713200d/attachment.html
