<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div>How did you get the list of 47 k-points? The header of the scf.out file, as explicitly printed in output, reports the k-point in cart. coord. in units 2pi/alat.</div><div>However, if you just copied that list, you specified in the new input crystal units. If this is the case, you do not use the list of 47 k-points</div><div>of the first scf.out file, but a different one. pw.x reads that list, checks if it is consistent with the symmetry operations of your crystal, and if not, properly adds (if I’m not wrong!) as many k-points as it needs to build a k-point grid compatible with the symmetry operations.</div><div><br class=""></div><div>So from 47 k-points you end up with 140 k-points probably because other symmetry inequivalent k-points are found. This is a possible explanation.</div><div><br class=""></div><div>Specify 2pi/alat units instead of crystal, and see if it works.</div><div><br class=""></div><div>Giovanni </div><div><br class=""><blockquote type="cite" class=""><div class="">On 25 Jan 2017, at 02:24, chaitanya varma <<a href="mailto:chvar81@yahoo.co.in" class="">chvar81@yahoo.co.in</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class=""><div style="background-color: rgb(255, 255, 255); font-family: HelveticaNeue, 'Helvetica Neue', Helvetica, Arial, 'Lucida Grande', sans-serif; font-size: 16px;" class=""><div id="yui_3_16_0_ym19_1_1485306993056_2887" class=""><span class="">Sir,</span></div><div id="yui_3_16_0_ym19_1_1485306993056_5014" class=""><span class="">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 class=""><span class="">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 class=""><span class="">Please guide me in understanding why such a difference is happening between given k points and output k points</span></div><div class=""><span class=""><br class=""></span></div><div class=""><span class="">Here is the scf.in file which i used for calculation.<br class=""></span></div><div id="yui_3_16_0_ym19_1_1485306993056_2898" class=""><span class=""><br class=""></span></div><div id="yui_3_16_0_ym19_1_1485306993056_5012" class=""><span class=""><br class=""></span></div><div id="yui_3_16_0_ym19_1_1485306993056_5011" class=""><span class=""><br class=""></span></div><div id="yui_3_16_0_ym19_1_1485306993056_3318" dir="ltr" class=""><span id="yui_3_16_0_ym19_1_1485306993056_3317" class="">&CONTROL<br id="yui_3_16_0_ym19_1_1485306993056_3183" class=""> calculation = 'scf' ,<br id="yui_3_16_0_ym19_1_1485306993056_3184" class=""> restart_mode = 'from_scratch' ,<br id="yui_3_16_0_ym19_1_1485306993056_3185" class=""> wf_collect = .true. ,<br id="yui_3_16_0_ym19_1_1485306993056_3186" class=""> outdir = '/home/mcv/espresso-5.3.0/ZnCoO10/Co2/' ,<br id="yui_3_16_0_ym19_1_1485306993056_3187" class=""> wfcdir = '/home/mcv/espresso-5.3.0/ZnCoO10/Co2/' ,<br id="yui_3_16_0_ym19_1_1485306993056_3188" class=""> pseudo_dir = '/home/mcv/espresso-5.3.0/pseudo/' ,<br id="yui_3_16_0_ym19_1_1485306993056_3189" class=""> prefix = 'ZnCo2' ,<br id="yui_3_16_0_ym19_1_1485306993056_3190" class=""> lkpoint_dir = .true. ,<br id="yui_3_16_0_ym19_1_1485306993056_3191" class=""> disk_io = 'high' ,<br id="yui_3_16_0_ym19_1_1485306993056_3192" class=""> verbosity = 'high' ,<br id="yui_3_16_0_ym19_1_1485306993056_3193" class=""> /<br id="yui_3_16_0_ym19_1_1485306993056_3194" class=""> &SYSTEM<br id="yui_3_16_0_ym19_1_1485306993056_3195" class=""> ibrav = 0,<br id="yui_3_16_0_ym19_1_1485306993056_3196" class=""> nat = 32,<br id="yui_3_16_0_ym19_1_1485306993056_3197" class=""> ntyp = 3,<br id="yui_3_16_0_ym19_1_1485306993056_3198" class=""> ecutwfc = 50 ,<br id="yui_3_16_0_ym19_1_1485306993056_3199" class=""> ecutrho = 200 ,<br id="yui_3_16_0_ym19_1_1485306993056_3200" class=""> nbnd = 200,<br id="yui_3_16_0_ym19_1_1485306993056_3201" class=""> tot_charge = 0.000000,<br id="yui_3_16_0_ym19_1_1485306993056_3202" class=""> occupations = 'smearing' ,<br id="yui_3_16_0_ym19_1_1485306993056_3203" class=""> one_atom_occupations = .true. ,<br id="yui_3_16_0_ym19_1_1485306993056_3204" class=""> degauss = 0.01 ,<br id="yui_3_16_0_ym19_1_1485306993056_3205" class=""> smearing = 'marzari-vanderbilt' ,<br id="yui_3_16_0_ym19_1_1485306993056_3206" class=""> nspin = 2 ,<br id="yui_3_16_0_ym19_1_1485306993056_3207" class=""> starting_magnetization(1) = 0.0,<br id="yui_3_16_0_ym19_1_1485306993056_3208" class=""> starting_magnetization(2) = 0.5,<br id="yui_3_16_0_ym19_1_1485306993056_3209" class=""> starting_magnetization(3) = 0.0,<br id="yui_3_16_0_ym19_1_1485306993056_3210" class=""> lda_plus_u = .true. ,<br id="yui_3_16_0_ym19_1_1485306993056_3211" class=""> lda_plus_u_kind = 0 ,<br id="yui_3_16_0_ym19_1_1485306993056_3212" class=""> Hubbard_U(1) = 12.0,<br id="yui_3_16_0_ym19_1_1485306993056_3213" class=""> Hubbard_U(2) = 4.0,<br id="yui_3_16_0_ym19_1_1485306993056_3214" class=""> U_projection_type = 'ortho-atomic' ,<br id="yui_3_16_0_ym19_1_1485306993056_3215" class=""> /<br id="yui_3_16_0_ym19_1_1485306993056_3216" class=""> &ELECTRONS<br id="yui_3_16_0_ym19_1_1485306993056_3217" class=""> conv_thr = 1.D-10 ,<br id="yui_3_16_0_ym19_1_1485306993056_3218" class=""> startingpot = 'atomic' ,<br id="yui_3_16_0_ym19_1_1485306993056_3219" class=""> startingwfc = 'atomic' ,<br id="yui_3_16_0_ym19_1_1485306993056_3220" class=""> mixing_mode = 'local-TF' ,<br id="yui_3_16_0_ym19_1_1485306993056_3221" class=""> mixing_beta = 0.01 ,<br id="yui_3_16_0_ym19_1_1485306993056_3222" class=""> diagonalization = 'david' ,<br id="yui_3_16_0_ym19_1_1485306993056_3223" class=""> /<br id="yui_3_16_0_ym19_1_1485306993056_3224" class="">CELL_PARAMETERS bohr <br id="yui_3_16_0_ym19_1_1485306993056_3225" class=""> 12.281707140 0.000000000 0.000000000 <br id="yui_3_16_0_ym19_1_1485306993056_3226" class=""> -6.140853572 10.636270390 0.000000000 <br id="yui_3_16_0_ym19_1_1485306993056_3227" class=""> 0.000000000 0.000000000 19.669023980 <br id="yui_3_16_0_ym19_1_1485306993056_3228" class="">ATOMIC_SPECIES<br id="yui_3_16_0_ym19_1_1485306993056_3229" class=""> Zn 65.38000 Zn.pbesol-nc.UPF <br id="yui_3_16_0_ym19_1_1485306993056_3230" class=""> Co 58.93320 Co.pbesol-n-nc.UPF <br id="yui_3_16_0_ym19_1_1485306993056_3231" class=""> O 15.99990 O.pbesol-nc.UPF <br id="yui_3_16_0_ym19_1_1485306993056_3232" class="">ATOMIC_POSITIONS crystal <br id="yui_3_16_0_ym19_1_1485306993056_3233" class=""> Zn 0.166666650 0.333333300 0.000000000 <br id="yui_3_16_0_ym19_1_1485306993056_3234" class=""> Zn 0.166666650 0.333333300 0.500000000 <br id="yui_3_16_0_ym19_1_1485306993056_3235" class=""> Zn 0.166666650 0.833333300 0.000000000 <br id="yui_3_16_0_ym19_1_1485306993056_3236" class=""> Zn 0.166666650 0.833333300 0.500000000 <br id="yui_3_16_0_ym19_1_1485306993056_3237" class=""> Zn 0.666666650 0.333333300 0.000000000 <br id="yui_3_16_0_ym19_1_1485306993056_3238" class=""> Zn 0.666666650 0.333333300 0.500000000 <br id="yui_3_16_0_ym19_1_1485306993056_3239" class=""> Zn 0.666666650 0.833333300 0.000000000 <br id="yui_3_16_0_ym19_1_1485306993056_3240" class=""> Co 0.666666650 0.833333300 0.500000000 <br id="yui_3_16_0_ym19_1_1485306993056_3241" class=""> Zn 0.833333350 0.166666650 0.250000000 <br id="yui_3_16_0_ym19_1_1485306993056_3242" class=""> Zn 0.833333350 0.166666650 0.750000000 <br id="yui_3_16_0_ym19_1_1485306993056_3243" class=""> Zn 0.833333350 0.666666650 0.250000000 <br id="yui_3_16_0_ym19_1_1485306993056_3244" class=""> Zn 0.833333350 0.666666650 0.750000000 <br id="yui_3_16_0_ym19_1_1485306993056_3245" class=""> Zn 0.333333350 0.166666650 0.250000000 <br id="yui_3_16_0_ym19_1_1485306993056_3246" class=""> Zn 0.333333350 0.166666650 0.750000000 <br id="yui_3_16_0_ym19_1_1485306993056_3247" class=""> Zn 0.333333350 0.666666650 0.250000000 <br id="yui_3_16_0_ym19_1_1485306993056_3248" class=""> Co 0.333333350 0.666666650 0.750000000 <br id="yui_3_16_0_ym19_1_1485306993056_3249" class=""> O 0.166666650 0.333333300 0.191050000 <br id="yui_3_16_0_ym19_1_1485306993056_3250" class=""> O 0.166666650 0.333333300 0.691050000 <br id="yui_3_16_0_ym19_1_1485306993056_3251" class=""> O 0.166666650 0.833333300 0.191050000 <br id="yui_3_16_0_ym19_1_1485306993056_3252" class=""> O 0.166666650 0.833333300 0.691050000 <br id="yui_3_16_0_ym19_1_1485306993056_3253" class=""> O 0.666666650 0.333333300 0.191050000 <br id="yui_3_16_0_ym19_1_1485306993056_3254" class=""> O 0.666666650 0.333333300 0.691050000 <br id="yui_3_16_0_ym19_1_1485306993056_3255" class=""> O 0.666666650 0.833333300 0.191050000 <br id="yui_3_16_0_ym19_1_1485306993056_3256" class=""> O 0.666666650 0.833333300 0.691050000 <br id="yui_3_16_0_ym19_1_1485306993056_3257" class=""> O 0.833333350 0.166666650 0.441050000 <br id="yui_3_16_0_ym19_1_1485306993056_3258" class=""> O 0.833333350 0.166666650 0.941050000 <br id="yui_3_16_0_ym19_1_1485306993056_3259" class=""> O 0.833333350 0.666666650 0.441050000 <br id="yui_3_16_0_ym19_1_1485306993056_3260" class=""> O 0.833333350 0.666666650 0.941050000 <br id="yui_3_16_0_ym19_1_1485306993056_3261" class=""> O 0.333333350 0.166666650 0.441050000 <br id="yui_3_16_0_ym19_1_1485306993056_3262" class=""> O 0.333333350 0.166666650 0.941050000 <br id="yui_3_16_0_ym19_1_1485306993056_3263" class=""> O 0.333333350 0.666666650 0.441050000 <br id="yui_3_16_0_ym19_1_1485306993056_3264" class=""> O 0.333333350 0.666666650 0.941050000 <br id="yui_3_16_0_ym19_1_1485306993056_3265" class="">K_POINTS crystal <br id="yui_3_16_0_ym19_1_1485306993056_3266" class="">47 <br id="yui_3_16_0_ym19_1_1485306993056_3267" class=""> 0.000000000 0.000000000 0.000000000 0.006944400 <br id="yui_3_16_0_ym19_1_1485306993056_3268" class=""> 0.000000000 0.000000000 0.250000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3269" class=""> 0.000000000 0.000000000 -0.500000000 0.006944400 <br id="yui_3_16_0_ym19_1_1485306993056_3270" class=""> 0.000000000 0.166666700 0.000000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3271" class=""> 0.000000000 0.166666700 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3272" class=""> 0.000000000 0.166666700 -0.500000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3273" class=""> 0.000000000 0.333333300 0.000000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3274" class=""> 0.000000000 0.333333300 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3275" class=""> 0.000000000 0.333333300 -0.500000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3276" class=""> 0.000000000 -0.500000000 0.000000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3277" class=""> 0.000000000 -0.500000000 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3278" class=""> 0.000000000 -0.500000000 -0.500000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3279" class=""> 0.166666700 0.166666700 0.000000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3280" class=""> 0.166666700 0.166666700 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3281" class=""> 0.166666700 0.166666700 -0.500000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3282" class=""> 0.166666700 0.333333300 0.000000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3283" class=""> 0.166666700 0.333333300 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3284" class=""> 0.166666700 0.333333300 -0.500000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3285" class=""> 0.333333300 0.333333300 0.000000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3286" class=""> 0.333333300 0.333333300 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3287" class=""> 0.333333300 0.333333300 -0.500000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3288" class=""> 0.166666700 0.000000000 0.000000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3289" class=""> 0.000000000 0.166666700 -0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3290" class=""> 0.166666700 0.000000000 0.250000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3291" class=""> -0.166666700 0.000000000 0.250000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3292" class=""> 0.166666700 0.000000000 -0.500000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3293" class=""> 0.333333300 0.000000000 0.000000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3294" class=""> 0.000000000 0.333333300 -0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3295" class=""> 0.333333300 0.000000000 0.250000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3296" class=""> -0.333333300 0.000000000 0.250000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3297" class=""> 0.333333300 0.000000000 -0.500000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3298" class=""> -0.500000000 0.000000000 0.000000000 0.006944400 <br id="yui_3_16_0_ym19_1_1485306993056_3299" class=""> -0.500000000 0.000000000 0.250000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3300" class=""> -0.500000000 0.000000000 -0.500000000 0.006944400 <br id="yui_3_16_0_ym19_1_1485306993056_3301" class=""> -0.166666700 0.333333300 0.000000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3302" class=""> -0.166666700 0.333333300 -0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3303" class=""> -0.333333300 -0.166666700 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3304" class=""> -0.166666700 0.333333300 0.500000000 0.013888900 <br id="yui_3_16_0_ym19_1_1485306993056_3305" class=""> -0.166666700 0.500000000 0.000000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3306" class=""> 0.500000000 -0.166666700 0.000000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3307" class=""> -0.166666700 0.500000000 -0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3308" class=""> 0.166666700 -0.500000000 -0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3309" class=""> 0.500000000 -0.166666700 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3310" class=""> -0.500000000 0.166666700 0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3311" class=""> 0.500000000 -0.333333300 -0.250000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3312" class=""> -0.166666700 0.500000000 0.500000000 0.027777800 <br id="yui_3_16_0_ym19_1_1485306993056_3313" class=""> 0.500000000 -0.166666700 -0.500000000 0.027777800 </span></div><div id="yui_3_16_0_ym19_1_1485306993056_2888" class=""> </div><div id="yui_3_16_0_ym19_1_1485306993056_5132" class="signature"><div id="yui_3_16_0_ym19_1_1485306993056_5131" class=""><div id="yui_3_16_0_ym19_1_1485306993056_5147" class=""><font face="comic sans ms" color="#ff007f" class=""><font color="#c00000" class="">Chaitanya</font> <font color="#0000ff" class="">Varma</font> <font color="#7f003f" class="">M</font></font></div><div id="yui_3_16_0_ym19_1_1485306993056_5148" class=""><font face="comic sans ms" color="#ff007f" class=""><font color="#7f003f" class="">Associate Professor</font></font></div><div id="yui_3_16_0_ym19_1_1485306993056_5151" class=""><font id="yui_3_16_0_ym19_1_1485306993056_5150" face="comic sans ms" color="#ff007f" class=""><font id="yui_3_16_0_ym19_1_1485306993056_5149" color="#7f003f" class="">Department of Physics</font></font></div><div id="yui_3_16_0_ym19_1_1485306993056_5159" class=""><font id="yui_3_16_0_ym19_1_1485306993056_5169" color="#7f003f" class=""><font id="yui_3_16_0_ym19_1_1485306993056_5168" face="comic sans ms" class="">Institute of technology</font></font><br class=""></div><div id="yui_3_16_0_ym19_1_1485306993056_5160" class=""><font id="yui_3_16_0_ym19_1_1485306993056_5162" face="comic sans ms" color="#ff007f" class=""><font id="yui_3_16_0_ym19_1_1485306993056_5161" color="#7f003f" class="">GITAM University</font></font></div><div id="yui_3_16_0_ym19_1_1485306993056_5179" class=""><font id="yui_3_16_0_ym19_1_1485306993056_5178" face="comic sans ms" color="#ff007f" class=""><font id="yui_3_16_0_ym19_1_1485306993056_5177" color="#7f003f" class="">Visakhapatnam</font></font></div><div id="yui_3_16_0_ym19_1_1485306993056_5180" class=""><font face="comic sans ms" color="#ff007f" class=""><font color="#7f003f" class="">India<br class=""></font></font></div></div> <div id="yui_3_16_0_ym19_1_1485306993056_5133" class=""> </div></div></div></div>_______________________________________________<br class="">Pw_forum mailing list<br class=""><a href="mailto:Pw_forum@pwscf.org" class="">Pw_forum@pwscf.org</a><br class="">http://pwscf.org/mailman/listinfo/pw_forum</div></blockquote></div><br class=""></body></html>