<html><head></head><body><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:16px;"><div>Hello sir/madam,</div><div dir="ltr" data-setdir="false">i am new to dft calculation and i am facing this problem during relaxing my structure i am doing a vc-relax calculation of a 2d monolayer and trying to optimise for further calculation but the layer gets broken and the cell expands leading to failure <div><br><br>&CONTROL<br> calculation = 'vc-relax'<br> etot_conv_thr = 1.0000000000d-05<br> forc_conv_thr = 1.0000000000d-03<br> outdir = './output/'<br> prefix = 'B12borophene'<br> pseudo_dir = '.'<br> tprnfor = .true.<br> tstress = .true.<br> verbosity = 'high'<br>/<br>&SYSTEM<br> degauss = 0.01<br> ecutrho = 350<br> ecutwfc = 35<br> ibrav = 0<br> nat = 40<br><br> ntyp = 1<br> occupations = 'smearing'<br> smearing = 'gaussian'<br>input_dft='gga-pbe'<br>/<br>&ELECTRONS<br><br> electron_maxstep = 80<br> mixing_beta = 4.0000000000d-01<br>/<br>&IONS<br> ion_dynamics = "bfgs"<br>/<br><br>&CELL<br>cell_dofree='2Dxy'<br> cell_dynamics = "bfgs"<br> press_conv_thr = 5.00000e-01<br>/<br><br>ATOMIC_SPECIES<br>B 10.811 B.pbe-n-kjpaw_psl.1.0.0.UPF<br>ATOMIC_POSITIONS angstrom<br>B 1.399884 1.668419 7.506350<br>B 1.399884 6.742069 7.506350<br>B 4.329994 1.668419 7.506350<br>B 4.329994 6.742069 7.506350<br>B 1.399884 3.403404 7.506350<br>B 1.399884 8.477054 7.506350<br>B 4.329994 3.403404 7.506350<br>B 4.329994 8.477054 7.506350<br>B 2.864939 2.535861 7.506350<br>B 2.864939 7.609521 7.506350<br>B 5.795049 2.535861 7.506350<br>B 5.795049 7.609521 7.506350<br>B 2.864939 4.250055 7.506350<br>B 2.864939 9.323705 7.506350<br>B 5.795049 4.250055 7.506350<br>B 5.795049 9.323705 7.506350<br>B 2.864939 0.821693 7.506350<br>B 2.864939 5.895348 7.506350<br>B 5.795049 0.821693 7.506350<br>B 5.795049 5.895348 7.506350<br>B 7.260104 1.668419 7.506350<br>B 7.260104 6.742069 7.506350<br>B 10.190214 1.668419 7.506350<br>B 10.190214 6.742069 7.506350<br>B 7.260104 3.403404 7.506350<br>B 7.260104 8.477054 7.506350<br>B 10.190214 3.403404 7.506350<br>B 10.190214 8.477054 7.506350<br>B 8.725159 2.535861 7.506350<br>B 8.725159 7.609521 7.506350<br>B 11.655269 2.535861 7.506350<br>B 11.655269 7.609521 7.506350<br>B 8.725159 4.250055 7.506350<br>B 8.725159 9.323705 7.506350<br>B 11.655269 4.250055 7.506350<br>B 11.655269 9.323705 7.506350<br>B 8.725159 0.821693 7.506350<br>B 8.725159 5.895348 7.506350<br>B 11.655269 0.821693 7.506350<br>B 11.655269 5.895348 7.506350<br><br> <br>K_POINTS automatic<br>4 4 1 0 0 0<br>CELL_PARAMETERS angstrom<br> 11.720400 0.000000 0.000000<br> 0.000000 10.147300 0.000000<br> 0.000000 0.000000 15.012700<br><br><div>this is the input file i am making and when i am trying to just simply relax it gives error in viewing in xrysden <br></div><div dir="ltr" data-setdir="false">child process exited abnormally <br></div></div><div><br></div></div></div></body></html>