I would avoid sending multiple emails, this usually does not increase at all the chance to get an answer nor it ensures a quicker response (today two identical emails have been sent).
Try to visualize your structure using xcrysden (http://www.xcrysden.org/) and see if it corresponds to what you expect. This is the only suggestion I can give you, because until you report possible DETAILED errors you get, no other guess can be made. You report about something drastic and surprising, after a quick inspection to your input file I cannot see anything drastic or surprising. 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] <[email protected]> Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: https://sites.google.com/view/giovanni-cantele/home Il giorno mer 7 mag 2025 alle ore 09:12 fatemeh mahmudi < [email protected]> ha scritto: > &CONTROL > calculation = 'vc-relax' > restart_mode = 'restart' > outdir = > '/home/hosein/Documents/qe/home-asal2/battrey/li-battrey/cr2n/supercell/c1-4/vc-relax/topcr2/' > wfcdir = > '/home/hosein/Documents/qe/home-asal2/battrey/li-battrey/cr2n/supercell/c1-4/vc-relax/topcr2/' > pseudo_dir = '/home/hosein/Documents/psudo/' > prefix = 'cr2nli-supercell-2-2-topcr2-vc-relax' > disk_io = 'high' > verbosity = 'high' > tprnfor = .true. > / > &SYSTEM > ibrav = 14 > A = 5.38 > B = 5.38 > C = 20 > cosAB = 0.5 > cosAC = 0 > cosBC = 0 > nat = 13 > ntyp = 3 > ecutwfc = 45 > ecutrho = 450 > occupations = 'smearing' > degauss = 0.02 > smearing = 'gaussian' > / > &ELECTRONS > electron_maxstep = 200 > conv_thr = 1.D-6 > mixing_beta = 0.5 > / > &IONS > / > &CELL > cell_dynamics = 'bfgs' > cell_dofree = '2Dxy' > / > ATOMIC_SPECIES > Cr 51.99600 Cr.pbe-spn-kjpaw_psl.1.0.0.UPF > N 14.00700 N.pbe-n-kjpaw_psl.1.0.0.UPF > Li 6.94100 Li.pbe-s-kjpaw_psl.1.0.0.UPF > ATOMIC_POSITIONS crystal > Cr 0.166665676 0.333332838 0.558740792 > Cr 0.166665676 0.833332838 0.558740792 > Cr 0.666665676 0.333332838 0.558740792 > Cr 0.666665676 0.833332838 0.558740792 > Cr 0.333334324 0.166667164 0.441259196 > Cr 0.333334324 0.666667164 0.441259196 > Cr 0.833334324 0.166667164 0.441259196 > Cr 0.833334324 0.666667164 0.441259196 > N 0.000000000 0.000000000 0.500000000 > N 0.000000000 0.500000000 0.500000000 > N 0.500000000 0.000000000 0.500000000 > N 0.500000000 0.500000000 0.500000000 > Li 0.333334324 0.666667164 0.641259000 > K_POINTS automatic > 10 10 1 1 1 1 > > > Hello friends, please check the input file and correct me because after > calculating the Wyckoffs, they have undergone drastic and surprising changes. > > > _______________________________________________________________________________ > The Quantum ESPRESSO Foundation stands in solidarity with all civilians > worldwide who are victims of terrorism, military aggression, and > indiscriminate warfare. > > -------------------------------------------------------------------------------- > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
