Dear Sohail Ahmad using *nosym=.true*. in &system can solve the problem. But I dont know it is suitable or not.
Regards 2015-09-29 0:03 GMT+03:00 Sohail Ahmad <sohailphys...@yahoo.co.in>: > Dear QE users, > I am using vc-relax first time to get the optimised structure of MoS2 > monolayer. > I believe the symmetry is breaking in the second step due to relaxation in > x and y direction it is changing the number of k-points. > > What is the solution ??? (Somebody suggested a bigger cell with > orthorhombic cell) > But HOW and WHY ??? > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine checkallsym (2): > not orthogonal operation > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > ----------------------------------------------------------------------------------------------------------------------- > input file as below > > &control > calculation = 'vc-relax', > restart_mode = 'from_scratch', > etot_conv_thr = 1.0d-5, > forc_conv_thr = 1.0d-4, > tstress = '.true.', > tprnfor = '.true., > prefix = 'MoSml', > pseudo_dir = '/home/sohail/Espresso/espresso-5.0.1/pseudo', > outdir = './OUT', > / > &system > ibrav = 4, a = 3.16, b = 3.16, c = 15, cosac = 0.0, cosbc = 0.0, cosab = > -0.5, > nat = 3, ntyp = 2, > ecutwfc = 70, > ecutrho = 300, > nbnd = 26, > occupations = 'smearing', smearing = 'gaussian', degauss = 0.001, > nspin = 2, > starting_magnetization(1) = 0.1d0, > / > &electrons > mixing_beta = 0.7d0, > conv_thr = 1.0d-15, > electron_maxstep = 500, > / > &ions > ion_dynamics = 'bfgs', > / > &cell > cell_dynamics = 'bfgs', > press = 0.d0, > press_conv_thr = 1.2d0, > cell_dofree = 'xy', > / > ATOMIC_SPECIES > Mo 95.96 Mo.pw91-n-van.UPF > S 32.06 S.pw91-van_ak.UPF > ATOMIC_POSITIONS {Angstrom} > Mo -0.000000016 1.824426860 3.072500000 > S 1.580000016 0.912213416 1.474800000 > S 1.580000016 0.912213416 4.670200000 > K_POINTS {AUTOMATIC} > 8 8 1 0 0 0 > > > Thanks > Sohail Ahmad > King Khalid University > Abha, Saudi Arabia > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Bahadır SALMANKURT Sakarya University, TURKEY Ph.D. student of Physics
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