<div dir="ltr">Dear PWSCF users/developers,<br><br>I have used PWSCF to perform a non self-consistent calculations on a WO2 system. (Input details are attached below.)<br>For kpoints sampling, I use a uniform k-mesh, for example, 5x5x5 or 6x6x6.<br>
Although each time the calculations finish without any problem, the kpoints that are practically used are different from those specified in the input file.<br><br>For 5x5x5=125, the output file prints 205 kpoints, and <br>
for 6x6x6=216, the actual and applied number of kpoints equals 312. <br><br>As I understand from the manual, if the number of kpoints is not enough, it is increased automatically by the software (please correct me if that's wrong.)<br>
<br>Now my question is: how could I specify the k-meshing such that the same mesh would be used in the calculations as in the input file?<br><br>Thanks in advance.<br><br>Masoud<br><br>=================<br>Masoud Aryanpour, PhD<br>
Baker Lab<br>Cornell University<br>Ithaca, NY<br>EMAIL: ma526(at)cornell(dot)edu<br>TEL: 607-255-3681<br>===================<br>---------------------------------------------------------------- Input for 6x6x6 mesh<br>&control<br>
calculation = 'nscf'<br> restart_mode= 'from_scratch'<br> prefix ='W4O8' ,<br> pseudo_dir ='/home/PW/PW_pseudo' ,<br> outdir ='/home/tmp/' ,<br>/<br>&system<br> ibrav = 0 , celldm(1) = 0 ,<br>
nat = 12 , ntyp = 2 , nbnd = 75 ,<br> occupations = 'smearing'<br> degauss = 0.01, ecutwfc = 30 , <br>/<br>&electrons<br> electron_maxstep = 200<br> diagonalization = 'david'<br> mixing_mode = 'plain'<br>
conv_thr = 1.0d-8<br> mixing_beta = 0.7<br>/<br>CELL_PARAMETERS cubic<br> 8.6808909655 0.0000000000 0.0000000000<br> 0.0000000000 8.6808909655 0.0000000000<br> 0.0000000000 0.0000000000 11.1800724827<br>
ATOMIC_SPECIES<br>W 184.0 W.pw91-nsp-van.UPF<br>O 16.0 O.pw91-van_ak.UPF<br>ATOMIC_POSITIONS angstrom<br>W 0.0000000000 0.0000000000 0.0000000000<br>W 0.0000000000 0.0000000000 2.9581200000<br>
W 2.2968650000 2.2968650000 1.4790600000<br>W 2.2968650000 2.2968650000 4.4371800000<br>O 1.3462650656 1.3462650656 0.0000000000<br>O 3.2474649344 3.2474649344 0.0000000000<br>O 3.6622465973 0.9314834027 1.4790600000<br>
O 0.9314834027 3.6622465973 1.4790600000<br>O 1.3462650656 1.3462650656 2.9581200000<br>O 3.2474649344 3.2474649344 2.9581200000<br>O 3.6622465973 0.9314834027 4.4371800000<br>O 0.9314834027 3.6622465973 4.4371800000<br>
<br>K_POINTS crystal<br>216<br> 0.00000000 0.00000000 0.00000000 4.629630e-03<br> 0.00000000 0.00000000 0.16666667 4.629630e-03<br> 0.00000000 0.00000000 0.33333333 4.629630e-03<br> 0.00000000 0.00000000 0.50000000 4.629630e-03<br>
0.00000000 0.00000000 0.66666667 4.629630e-03<br> ... <br>...<br>------------------------------------<br><br><br><br></div>