<HTML><BODY><p style="font-family: Arial, Tahoma, Verdana, sans-serif;font-size: 13px;line-height: 18.2000007629395px;text-align: justify;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px; text-align: justify;"><span style="background-image: initial;background-repeat: initial;" lang="EN-US" data-mce-style="background-image: initial; background-repeat: initial;">Dear quantum espresso community,</span></p><p style="font-family: Arial, Tahoma, Verdana, sans-serif;font-size: 13px;line-height: 18.2000007629395px;text-align: justify;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px; text-align: justify;"><span style="background-image: initial;background-repeat: initial;" lang="EN-US" data-mce-style="background-image: initial; background-repeat: initial;"> </span><span style="line-height: 18.2000007629395px;" data-mce-style="line-height: 18.2000007629395px;">I am trying to calculate the critical temperature of superconductivity in boron doped diamond by quantum espresso-5.1. I provide the scf-calculation using 24x10x10 k-points for cell size 4.17x14.35x11.75Å.</span></p><p style="font-family: Arial, Tahoma, Verdana, sans-serif;font-size: 13px;line-height: 18.2000007629395px;text-align: justify;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px; text-align: justify;"><span style="background-image: initial;background-repeat: initial;" lang="EN-US" data-mce-style="background-image: initial; background-repeat: initial;">For phonon dispersion calculation I use very coarse grid of q-points (3x2x2) because the unit cell have not any symmetry and the calculation will take a lot of time. I have got that lambda dependence strongly changes with increasing of degauss (see attached figure). Would you be so kind to explain me which parameters in input files affect on lambda and how improve my results? </span><span style="line-height: 18.2000007629395px;" data-mce-style="line-height: 18.2000007629395px;">And how can I distinguish the correct value of Tc and lambda from this dependencies?</span></p><p style="font-family: Arial, Tahoma, Verdana, sans-serif;font-size: 13px;line-height: 18.2000007629395px;text-align: justify;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px; text-align: justify;"><span style="background-image: initial;background-repeat: initial;" lang="EN-US" data-mce-style="background-image: initial; background-repeat: initial;">Thank you in advance!</span></p><p style="font-family: Arial, Tahoma, Verdana, sans-serif;font-size: 13px;line-height: 18.2000007629395px;text-align: justify;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px; text-align: justify;"><span style="background-image: initial;background-repeat: initial;" lang="EN-US" data-mce-style="background-image: initial; background-repeat: initial;"> </span><span style="line-height: 18.2000007629395px;" data-mce-style="line-height: 18.2000007629395px;">Here are my input files</span></p><p style="font-family: Arial, Tahoma, Verdana, sans-serif;font-size: 13px;line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;"><strong><span lang="EN-US">File for scf-calculation</span></strong></p><p style="font-family: Arial, Tahoma, Verdana, sans-serif;font-size: 13px;line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;"><span lang="EN-US"> </span><span style="line-height: 18.2000007629395px;" data-mce-style="line-height: 18.2000007629395px;">&control</span></p><p style="font-family: Arial, Tahoma, Verdana, sans-serif;font-size: 13px;line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;"><span lang="EN-US">calculation='scf'<br>restart_mode='from_scratch',<br>tstress = .true.<br>tprnfor = .true.<br>prefix='c',<br>pseudo_dir = '.',<br>outdir='.',<br>nstep = 200 <br>wf_collect=.true.,<br>/<br>&system<br>nosym=.false.,<br>ibrav= 0, <br>celldm(1) = 0, <br>nat= 18, <br>ntyp= 2,<br>ecutwfc=32.0,<br>ecutrho=200.0,<br>occupations='smearing',<br>smearing='methfessel-paxton', <br>degauss=0.05,<br>la2F = .true.,</span></p><p style="font-family: Arial, Tahoma, Verdana, sans-serif;font-size: 13px;line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;"><span lang="EN-US">CELL_PARAMETERS<br>0 14.3554 0<br>4.1796 2.4159 0.0057<br>0 0 11.7448<br>ATOMIC_SPECIES<br>C 12.0108 C.pz-vbc.UPF<br>B 10.8120 B.pz-vbc.UPF<br>ATOMIC_POSITIONS crystal<br>C 0 0 0</span></p><p style="font-family: Arial, Tahoma, Verdana, sans-serif;font-size: 13px;line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;"><span lang="EN-US">…</span></p><p style="font-family: Arial, Tahoma, Verdana, sans-serif;font-size: 13px;line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;"><span lang="EN-US">C 0.5 0.5 0.5</span></p><p style="font-family: Arial, Tahoma, Verdana, sans-serif;font-size: 13px;line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;"><span lang="EN-US">\<br>K_POINTS automatic <br>24 10 10 0 0 0</span></p><p style="font-family: Arial, Tahoma, Verdana, sans-serif;font-size: 13px;line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;"><span lang="EN-US"> </span><strong style="line-height: 18.2000007629395px;" data-mce-style="line-height: 18.2000007629395px;"><span lang="EN-US">File for Electron-phonon coefficients for BC</span></strong></p><p style="font-family: Arial, Tahoma, Verdana, sans-serif;font-size: 13px;line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;"><span lang="EN-US">&inputph<br>tr2_ph=1.0d-10,<br>prefix='c',<br>fildvscf='cdv',<br>amass(1)=12.0108,<br>amass(2)=10.8120,<br>outdir='./',<br>fildyn='c.dyn',<br>electron_phonon='interpolated',<br>trans=.true.,<br>ldisp=.true.,<br>nq1=3, nq2=2, nq3=2<br>alpha_mix(1)=0.7, <br>/</span></p><span style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;">--</span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;">Sergey Erohin</span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;">Student of Moscow Institute of Physics and Technology State University </span><br style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;"><span style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;" data-mce-style="font-family: Arial, Tahoma, Verdana, sans-serif; font-size: 13px; line-height: 18.2000007629395px;">9 Institutskiy per., Dolgoprudny, Moscow Region, 141700, Russian Federation</span><br><br><br>-- <br>Сергей Ерохин</BODY></HTML>