<div>Hi Quantum espresso users, </div><div><br></div><div>I would like to know how do we find the total number of plane waves from the output file of quantum espresso?Is it the term '<b> npwx = 1887' </b>for the following output file which has been given as one of the examples of Quantum espresso.</div>
<div><b>The output</b></div><div>Program PWSCF v.2.0 starts ...</div><div>Today is 16Feb2004 at 16: 6:28</div><div>Ultrasoft (Vanderbilt) Pseudopotentials</div><div>Current dimensions of program pwscf are:</div><div>ntypx =10 npk =40000 lmax = 3</div>
<div>nchix = 6 ndim = 2000 nbrx = 8 nqfm = 8</div><div>bravais-lattice index = 4</div><div>lattice parameter (a_0) = 4.2470 a.u.</div><div>unit-cell volume = 1061.4448 (a.u.)^3</div><div>number of atoms/cell = 12</div><div>
number of atomic types = 1</div><div>kinetic-energy cutoff = 22.0000 Ry</div><div>charge density cutoff = 88.0000 Ry</div><div>convergence threshold = 1.0E-06</div><div>beta = 0.7000</div><div>number of iterations used = 8 plain mixing</div>
<div>Exchange-correlation = PZ (1100)</div><div>iswitch = 0celldm(1)= 4.247000 celldm(2)= 0.000000 celldm(3)= 16.000000</div><div>celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000</div><div>crystal axes: (cart. coord. in units of a_0)</div>
<div>a(1) = ( 1.000000 0.000000 0.000000 )</div><div>a(2) = ( -0.500000 0.866025 0.000000 )</div><div>a(3) = ( 0.000000 0.000000 16.000000 )</div><div>reciprocal axes: (cart. coord. in units 2 pi/a_0)</div><div>b(1) = ( 1.000000 0.577350 0.000000 )</div>
<div>b(2) = ( 0.000000 1.154701 0.000000 )</div><div>b(3) = ( 0.000000 0.000000 0.062500 )</div><div><div>PSEUDO 1 is Be (vbc) zval = 2.0 lmax= 1 lloc= 1</div><div>i= 1 2 3</div><div>core</div><div>alpha = 0.99964 0.0000</div>
<div>a(i) = 1.0000 0.0000</div><div>l = 0</div><div>alpha = 1.7068 0.0000 0.0000</div><div>a(i) = 5.4710 0.0000 0.0000</div><div>a(i+3)= -1.6312 0.0000 0.0000</div><div>l = 1</div><div>alpha = 0.78031 0.0000 0.0000</div><div>
a(i) = -1.6972 0.0000 0.0000</div><div>a(i+3)= 0.48457 0.0000 0.0000</div><div>nonlinear core correction: rho(r) = ( a + b r^2) exp(-alpha r^2)</div><div>a = 0.95153E-01</div><div>b = 0.24127</div><div>alpha= 2.7594atomic species valence mass pseudopotential</div>
<div>Be 2.00 1.00000 Be( 1.00)</div><div>12 Sym.Ops. (with inversion)</div><div>Cartesian axes</div><div>site n. atom positions (a_0 units)</div><div>1 Be tau( 1) = ( 0.0000000 -0.2886751 4.3596671 )</div></div><div><div>
2 Be tau( 2) = ( 0.0000000 0.2886751 3.5484854 )</div><div>3 Be tau( 3) = ( 0.0000000 -0.2886751 2.7546560 )</div><div>4 Be tau( 4) = ( 0.0000000 0.2886751 1.9655547 )</div><div>5 Be tau( 5) = ( 0.0000000 -0.2886751 1.1789015 )</div>
<div>6 Be tau( 6) = ( 0.0000000 0.2886751 0.3929197 )</div><div>7 Be tau( 7) = ( 0.0000000 -0.2886751 -0.3929197 )</div><div>8 Be tau( 8) = ( 0.0000000 0.2886751 -1.1789015 )</div><div>9 Be tau( 9) = ( 0.0000000 -0.2886751 -1.9655547 )</div>
<div>10 Be tau( 10) = ( 0.0000000 0.2886751 -2.7546560 )</div><div>11 Be tau( 11) = ( 0.0000000 -0.2886751 -3.5484854 )</div><div>12 Be tau( 12) = ( 0.0000000 0.2886751 -4.3596671 )number of k points= 30 gaussian broad. (ryd)= 0.0500 ngauss = 1</div>
<div>cart. coord. in units 2pi/a_0</div><div>k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125</div><div>k( 2) = ( 0.0625000 0.0360844 0.0000000), wk = 0.0468750</div><div>k( 3) = ( 0.1250000 0.0721688 0.0000000), wk = 0.0468750</div>
<div>k( 4) = ( 0.1875000 0.1082532 0.0000000), wk = 0.0468750</div><div><div>...........................................................</div><div>......... . .. ........... ......... ......... . . .. ..</div><div>k( 27) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0468750</div>
<div>k( 28) = ( 0.3125000 0.4690971 0.0000000), wk = 0.0937500</div><div>k( 29) = ( 0.3750000 0.5051815 0.0000000), wk = 0.0468750</div><div>k( 30) = ( 0.3125000 0.5412659 0.0000000), wk = 0.0468750</div><div>G cutoff = 40.2057 ( 14795 G-vectors) FFT grid: ( 16, 16,216)</div>
<div>nbndx = 80 nbnd = 20 natomwfc = 12<b> npwx = 1887--------------Is this the number of plane wave in the calculation?</b></div><div>nelec = 24.00 nkb = 12 ngl = 94</div></div><div>.</div></div><div>Best regards</div><div>
Rose Mary</div><div>Masters student</div><div>semiconductor Physics</div><div>Belgium</div>