<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif;font-size:16px"><div id="yui_3_16_0_ym19_1_1485306993056_2887"><span>Sir,</span></div><div id="yui_3_16_0_ym19_1_1485306993056_5014"><span>I am trying to calculate the band structure of ZnO doped with Cobalt. While doing SCF calculation i am encountering a problem. First i did calculation by using K points automatic 6 6 4 and from scf.out i used k points and edited the scf.in file (47 K points).</span></div><div><span>when i tried to run the scf calculation, there are 140 k points in scf.out file, so i stopped the calculation.</span></div><div><span>Please guide me in understanding why such a difference is happening between given k points and output k points</span></div><div><span><br></span></div><div><span>Here is the scf.in file which i used for calculation.<br></span></div><div id="yui_3_16_0_ym19_1_1485306993056_2898"><span><br></span></div><div id="yui_3_16_0_ym19_1_1485306993056_5012"><span><br></span></div><div id="yui_3_16_0_ym19_1_1485306993056_5011"><span><br></span></div><div id="yui_3_16_0_ym19_1_1485306993056_3318" dir="ltr"><span id="yui_3_16_0_ym19_1_1485306993056_3317">&CONTROL<br id="yui_3_16_0_ym19_1_1485306993056_3183"> calculation = 'scf' ,<br id="yui_3_16_0_ym19_1_1485306993056_3184"> restart_mode = 'from_scratch' ,<br id="yui_3_16_0_ym19_1_1485306993056_3185"> wf_collect = .true. ,<br id="yui_3_16_0_ym19_1_1485306993056_3186"> outdir = '/home/mcv/espresso-5.3.0/ZnCoO10/Co2/' ,<br id="yui_3_16_0_ym19_1_1485306993056_3187"> wfcdir = '/home/mcv/espresso-5.3.0/ZnCoO10/Co2/' ,<br id="yui_3_16_0_ym19_1_1485306993056_3188"> pseudo_dir = '/home/mcv/espresso-5.3.0/pseudo/' ,<br id="yui_3_16_0_ym19_1_1485306993056_3189"> prefix = 'ZnCo2' ,<br id="yui_3_16_0_ym19_1_1485306993056_3190"> lkpoint_dir = .true. ,<br id="yui_3_16_0_ym19_1_1485306993056_3191"> disk_io = 'high' ,<br id="yui_3_16_0_ym19_1_1485306993056_3192"> verbosity = 'high' ,<br id="yui_3_16_0_ym19_1_1485306993056_3193"> /<br id="yui_3_16_0_ym19_1_1485306993056_3194"> &SYSTEM<br id="yui_3_16_0_ym19_1_1485306993056_3195"> ibrav = 0,<br id="yui_3_16_0_ym19_1_1485306993056_3196"> nat = 32,<br id="yui_3_16_0_ym19_1_1485306993056_3197"> ntyp = 3,<br id="yui_3_16_0_ym19_1_1485306993056_3198"> ecutwfc = 50 ,<br id="yui_3_16_0_ym19_1_1485306993056_3199"> ecutrho = 200 ,<br id="yui_3_16_0_ym19_1_1485306993056_3200"> nbnd = 200,<br id="yui_3_16_0_ym19_1_1485306993056_3201"> tot_charge = 0.000000,<br id="yui_3_16_0_ym19_1_1485306993056_3202"> occupations = 'smearing' ,<br id="yui_3_16_0_ym19_1_1485306993056_3203"> one_atom_occupations = .true. ,<br id="yui_3_16_0_ym19_1_1485306993056_3204"> degauss = 0.01 ,<br id="yui_3_16_0_ym19_1_1485306993056_3205"> smearing = 'marzari-vanderbilt' ,<br id="yui_3_16_0_ym19_1_1485306993056_3206"> nspin = 2 ,<br id="yui_3_16_0_ym19_1_1485306993056_3207"> starting_magnetization(1) = 0.0,<br id="yui_3_16_0_ym19_1_1485306993056_3208"> starting_magnetization(2) = 0.5,<br id="yui_3_16_0_ym19_1_1485306993056_3209"> starting_magnetization(3) = 0.0,<br id="yui_3_16_0_ym19_1_1485306993056_3210"> lda_plus_u = .true. ,<br id="yui_3_16_0_ym19_1_1485306993056_3211"> lda_plus_u_kind = 0 ,<br id="yui_3_16_0_ym19_1_1485306993056_3212"> Hubbard_U(1) = 12.0,<br id="yui_3_16_0_ym19_1_1485306993056_3213"> Hubbard_U(2) = 4.0,<br id="yui_3_16_0_ym19_1_1485306993056_3214"> U_projection_type = 'ortho-atomic' ,<br id="yui_3_16_0_ym19_1_1485306993056_3215"> /<br id="yui_3_16_0_ym19_1_1485306993056_3216"> &ELECTRONS<br id="yui_3_16_0_ym19_1_1485306993056_3217"> conv_thr = 1.D-10 ,<br id="yui_3_16_0_ym19_1_1485306993056_3218"> startingpot = 'atomic' ,<br id="yui_3_16_0_ym19_1_1485306993056_3219"> startingwfc = 'atomic' ,<br id="yui_3_16_0_ym19_1_1485306993056_3220"> mixing_mode = 'local-TF' ,<br id="yui_3_16_0_ym19_1_1485306993056_3221"> mixing_beta = 0.01 ,<br id="yui_3_16_0_ym19_1_1485306993056_3222"> diagonalization = 'david' ,<br id="yui_3_16_0_ym19_1_1485306993056_3223"> /<br id="yui_3_16_0_ym19_1_1485306993056_3224">CELL_PARAMETERS bohr <br id="yui_3_16_0_ym19_1_1485306993056_3225"> 12.281707140 0.000000000 0.000000000 <br id="yui_3_16_0_ym19_1_1485306993056_3226"> -6.140853572 10.636270390 0.000000000 <br id="yui_3_16_0_ym19_1_1485306993056_3227"> 0.000000000 0.000000000 19.669023980 <br id="yui_3_16_0_ym19_1_1485306993056_3228">ATOMIC_SPECIES<br id="yui_3_16_0_ym19_1_1485306993056_3229"> Zn 65.38000 Zn.pbesol-nc.UPF <br id="yui_3_16_0_ym19_1_1485306993056_3230"> Co 58.93320 Co.pbesol-n-nc.UPF <br id="yui_3_16_0_ym19_1_1485306993056_3231"> O 15.99990 O.pbesol-nc.UPF <br id="yui_3_16_0_ym19_1_1485306993056_3232">ATOMIC_POSITIONS crystal <br id="yui_3_16_0_ym19_1_1485306993056_3233"> Zn 0.166666650 0.333333300 0.000000000 <br id="yui_3_16_0_ym19_1_1485306993056_3234"> Zn 0.166666650 0.333333300 0.500000000 <br id="yui_3_16_0_ym19_1_1485306993056_3235"> Zn 0.166666650 0.833333300 0.000000000 <br id="yui_3_16_0_ym19_1_1485306993056_3236"> Zn 0.166666650 0.833333300 0.500000000 <br id="yui_3_16_0_ym19_1_1485306993056_3237"> Zn 0.666666650 0.333333300 0.000000000 <br id="yui_3_16_0_ym19_1_1485306993056_3238"> Zn 0.666666650 0.333333300 0.500000000 <br id="yui_3_16_0_ym19_1_1485306993056_3239"> Zn 0.666666650 0.833333300 0.000000000 <br id="yui_3_16_0_ym19_1_1485306993056_3240"> Co 0.666666650 0.833333300 0.500000000 <br id="yui_3_16_0_ym19_1_1485306993056_3241"> Zn 0.833333350 0.166666650 0.250000000 <br id="yui_3_16_0_ym19_1_1485306993056_3242"> Zn 0.833333350 0.166666650 0.750000000 <br id="yui_3_16_0_ym19_1_1485306993056_3243"> Zn 0.833333350 0.666666650 0.250000000 <br id="yui_3_16_0_ym19_1_1485306993056_3244"> Zn 0.833333350 0.666666650 0.750000000 <br id="yui_3_16_0_ym19_1_1485306993056_3245"> Zn 0.333333350 0.166666650 0.250000000 <br id="yui_3_16_0_ym19_1_1485306993056_3246"> Zn 0.333333350 0.166666650 0.750000000 <br id="yui_3_16_0_ym19_1_1485306993056_3247"> Zn 0.333333350 0.666666650 0.250000000 <br id="yui_3_16_0_ym19_1_1485306993056_3248"> Co 0.333333350 0.666666650 0.750000000 <br id="yui_3_16_0_ym19_1_1485306993056_3249"> O 0.166666650 0.333333300 0.191050000 <br id="yui_3_16_0_ym19_1_1485306993056_3250"> O 0.166666650 0.333333300 0.691050000 <br id="yui_3_16_0_ym19_1_1485306993056_3251"> O 0.166666650 0.833333300 0.191050000 <br id="yui_3_16_0_ym19_1_1485306993056_3252"> O 0.166666650 0.833333300 0.691050000 <br id="yui_3_16_0_ym19_1_1485306993056_3253"> O 0.666666650 0.333333300 0.191050000 <br id="yui_3_16_0_ym19_1_1485306993056_3254"> O 0.666666650 0.333333300 0.691050000 <br id="yui_3_16_0_ym19_1_1485306993056_3255"> O 0.666666650 0.833333300 0.191050000 <br id="yui_3_16_0_ym19_1_1485306993056_3256"> O 0.666666650 0.833333300 0.691050000 <br id="yui_3_16_0_ym19_1_1485306993056_3257"> O 0.833333350 0.166666650 0.441050000 <br id="yui_3_16_0_ym19_1_1485306993056_3258"> O 0.833333350 0.166666650 0.941050000 <br id="yui_3_16_0_ym19_1_1485306993056_3259"> O 0.833333350 0.666666650 0.441050000 <br id="yui_3_16_0_ym19_1_1485306993056_3260"> O 0.833333350 0.666666650 0.941050000 <br id="yui_3_16_0_ym19_1_1485306993056_3261"> O 0.333333350 0.166666650 0.441050000 <br id="yui_3_16_0_ym19_1_1485306993056_3262"> O 0.333333350 0.166666650 0.941050000 <br id="yui_3_16_0_ym19_1_1485306993056_3263"> O 0.333333350 0.666666650 0.441050000 <br id="yui_3_16_0_ym19_1_1485306993056_3264"> O 0.333333350 0.666666650 0.941050000 <br id="yui_3_16_0_ym19_1_1485306993056_3265">K_POINTS crystal <br id="yui_3_16_0_ym19_1_1485306993056_3266">47 <br id="yui_3_16_0_ym19_1_1485306993056_3267"> 0.000000000 0.000000000 0.000000000 0.006944400 <br id="yui_3_16_0_ym19_1_1485306993056_3268"> 0.000000000 0.000000000 0.250000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3269"> 0.000000000 0.000000000 -0.500000000 0.006944400 <br id="yui_3_16_0_ym19_1_1485306993056_3270"> 0.000000000 0.166666700 0.000000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3271"> 0.000000000 0.166666700 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3272"> 0.000000000 0.166666700 -0.500000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3273"> 0.000000000 0.333333300 0.000000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3274"> 0.000000000 0.333333300 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3275"> 0.000000000 0.333333300 -0.500000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3276"> 0.000000000 -0.500000000 0.000000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3277"> 0.000000000 -0.500000000 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3278"> 0.000000000 -0.500000000 -0.500000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3279"> 0.166666700 0.166666700 0.000000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3280"> 0.166666700 0.166666700 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3281"> 0.166666700 0.166666700 -0.500000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3282"> 0.166666700 0.333333300 0.000000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3283"> 0.166666700 0.333333300 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3284"> 0.166666700 0.333333300 -0.500000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3285"> 0.333333300 0.333333300 0.000000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3286"> 0.333333300 0.333333300 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3287"> 0.333333300 0.333333300 -0.500000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3288"> 0.166666700 0.000000000 0.000000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3289"> 0.000000000 0.166666700 -0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3290"> 0.166666700 0.000000000 0.250000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3291"> -0.166666700 0.000000000 0.250000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3292"> 0.166666700 0.000000000 -0.500000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3293"> 0.333333300 0.000000000 0.000000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3294"> 0.000000000 0.333333300 -0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3295"> 0.333333300 0.000000000 0.250000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3296"> -0.333333300 0.000000000 0.250000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3297"> 0.333333300 0.000000000 -0.500000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3298"> -0.500000000 0.000000000 0.000000000 0.006944400 <br id="yui_3_16_0_ym19_1_1485306993056_3299"> -0.500000000 0.000000000 0.250000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3300"> -0.500000000 0.000000000 -0.500000000 0.006944400 <br id="yui_3_16_0_ym19_1_1485306993056_3301"> -0.166666700 0.333333300 0.000000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3302"> -0.166666700 0.333333300 -0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3303"> -0.333333300 -0.166666700 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3304"> -0.166666700 0.333333300 0.500000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3305"> -0.166666700 0.500000000 0.000000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3306"> 0.500000000 -0.166666700 0.000000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3307"> -0.166666700 0.500000000 -0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3308"> 0.166666700 -0.500000000 -0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3309"> 0.500000000 -0.166666700 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3310"> -0.500000000 0.166666700 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3311"> 0.500000000 -0.333333300 -0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3312"> -0.166666700 0.500000000 0.500000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3313"> 0.500000000 -0.166666700 -0.500000000 0.027777800 </span></div><div id="yui_3_16_0_ym19_1_1485306993056_2888"> </div><div id="yui_3_16_0_ym19_1_1485306993056_5132" class="signature"><div id="yui_3_16_0_ym19_1_1485306993056_5131"><div id="yui_3_16_0_ym19_1_1485306993056_5147"><font face="comic sans ms" color="#ff007f"><font color="#c00000">Chaitanya</font> <font color="#0000ff">Varma</font> <font color="#7f003f">M</font></font></div><div id="yui_3_16_0_ym19_1_1485306993056_5148"><font face="comic sans ms" color="#ff007f"><font color="#7f003f">Associate Professor</font></font></div><div id="yui_3_16_0_ym19_1_1485306993056_5151"><font id="yui_3_16_0_ym19_1_1485306993056_5150" face="comic sans ms" color="#ff007f"><font id="yui_3_16_0_ym19_1_1485306993056_5149" color="#7f003f">Department of Physics</font></font></div><div id="yui_3_16_0_ym19_1_1485306993056_5159"><font id="yui_3_16_0_ym19_1_1485306993056_5169" color="#7f003f"><font id="yui_3_16_0_ym19_1_1485306993056_5168" face="comic sans ms">Institute of technology</font></font><br></div><div id="yui_3_16_0_ym19_1_1485306993056_5160"><font id="yui_3_16_0_ym19_1_1485306993056_5162" face="comic sans ms" color="#ff007f"><font id="yui_3_16_0_ym19_1_1485306993056_5161" color="#7f003f">GITAM University</font></font></div><div id="yui_3_16_0_ym19_1_1485306993056_5179"><font id="yui_3_16_0_ym19_1_1485306993056_5178" face="comic sans ms" color="#ff007f"><font id="yui_3_16_0_ym19_1_1485306993056_5177" color="#7f003f">Visakhapatnam</font></font></div><div id="yui_3_16_0_ym19_1_1485306993056_5180"><font face="comic sans ms" color="#ff007f"><font color="#7f003f">India<br></font></font></div></div> <div id="yui_3_16_0_ym19_1_1485306993056_5133"> </div></div></div></body></html>