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