<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">HI Paolo,<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks. Here is my input after changing crystal_sg and space_group.<br><br> &CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = '/home/user/espresso-5.3.0/ino/' ,<br> pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' ,<br> prefix = 'inouc' ,<br> verbosity = 'high' ,<br> /<br> &SYSTEM<br> <br> A = 10.117,<br> space_group = 206<br> nat = 3,<br> ntyp = 3,<br> ecutwfc = 30,<br> /<br> &ELECTRONS<br> conv_thr = 1.D-8,<br> /<br> <br>ATOMIC_SPECIES<br> In1 114.81800 In.pbe-d-rrkjus.UPF<br> In2 114.81800 In.pbe-d-rrkjus.UPF <br> O1 15.99900 O.pbe-rrkjus.UPF <br>ATOMIC_POSITIONS crystal_sg <br> In1 0.250 0.250 0.250 <br> In2 0.467 0.000 0.255<br> O1 0.391 0.154 0.382 <br>K_POINTS automatic <br> 2 2 2 0 0 0 <br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br><br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">My output is giving symmetry which is not making any sense to me. I have just pasted here initial outpu also it is giving 52 atom unit cell actually it is 92 atom unitcell.<br><br><br> Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31May2016 at 14:12:37 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 4 processors<br> R & G space division: proc/nbgrp/npool/nimage = 4<br> Waiting for input...<br> Reading input from standard input<br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br> file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized<br><br> Subspace diagonalization in iterative solution of the eigenvalue problem:<br> a serial algorithm will be used<br><br><br> Parallelization info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Min 615 615 173 19399 19399 2884<br> Max 616 616 174 19402 19402 2885<br> Sum 2463 2463 693 77605 77605 11537<br><br><br><br> bravais-lattice index = 3<br> lattice parameter (alat) = 19.1184 a.u.<br> unit-cell volume = 3493.9916 (a.u.)^3<br> number of atoms/cell = 52<br> number of atomic types = 3<br> number of electrons = 508.00<br> number of Kohn-Sham states= 254<br> kinetic-energy cutoff = 30.0000 Ry<br> charge density cutoff = 120.0000 Ry<br> convergence threshold = 1.0E-08<br> mixing beta = 0.7000<br> number of iterations used = 8 plain mixing<br> Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)<br><br> celldm(1)= 19.118359 celldm(2)= 0.000000 celldm(3)= 0.000000<br> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br><br> crystal axes: (cart. coord. in units of alat)<br> a(1) = ( 0.500000 0.500000 0.500000 ) <br> a(2) = ( -0.500000 0.500000 0.500000 ) <br> a(3) = ( -0.500000 -0.500000 0.500000 ) <br><br> reciprocal axes: (cart. coord. in units 2 pi/alat)<br> b(1) = ( 1.000000 0.000000 1.000000 ) <br> b(2) = ( -1.000000 1.000000 0.000000 ) <br> b(3) = ( 0.000000 -1.000000 1.000000 ) <br><br><br> PseudoPot. # 1 for In read from file:<br> /home/user/espresso-5.3.0/pseudo/In.pbe-d-rrkjus.UPF<br> MD5 check sum: 88cb0eccc0f24ca5164aeec404ed1b28<br> Pseudo is Ultrasoft + core correction, Zval = 13.0<br> Generated by new atomic code, or converted to UPF format<br> Using radial grid of 1241 points, 4 beta functions with: <br> l(1) = 2<br> l(2) = 2<br> l(3) = 0<br> l(4) = 0<br> Q(r) pseudized with 0 coefficients <br><br><br> PseudoPot. # 2 for In read from file:<br> /home/user/espresso-5.3.0/pseudo/In.pbe-d-rrkjus.UPF<br> MD5 check sum: 88cb0eccc0f24ca5164aeec404ed1b28<br> Pseudo is Ultrasoft + core correction, Zval = 13.0<br> Generated by new atomic code, or converted to UPF format<br> Using radial grid of 1241 points, 4 beta functions with: <br> l(1) = 2<br> l(2) = 2<br> l(3) = 0<br> l(4) = 0<br> Q(r) pseudized with 0 coefficients <br><br><br> PseudoPot. # 3 for O read from file:<br> /home/user/espresso-5.3.0/pseudo/O.pbe-rrkjus.UPF<br> MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9<br> Pseudo is Ultrasoft, Zval = 6.0<br> Generated by new atomic code, or converted to UPF format<br> Using radial grid of 1269 points, 4 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> l(3) = 1<br> l(4) = 1<br> Q(r) pseudized with 0 coefficients <br><br><br> atomic species valence mass pseudopotential<br> In1 13.00 114.81800 In( 1.00)<br> In2 13.00 114.81800 In( 1.00)<br> O1 6.00 15.99900 O ( 1.00)<br><br> 24 Sym. Ops., with inversion, found (18 have fractional translation)<br><br><br> s frac. trans.<br><br> isym = 1 identity <br><br> cryst. s( 1) = ( 1 0 0 )<br> ( 0 1 0 )<br> ( 0 0 1 )<br><br> cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )<br> ( 0.0000000 1.0000000 0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 )<br><br><br> isym = 2 180 deg rotation - cart. axis [0,0,1] <br><br> cryst. s( 2) = ( 0 0 1 ) f =( 0.0000000 )<br> ( 1 -1 1 ) ( 0.5000000 )<br> ( 1 0 0 ) ( -0.5000000 )<br><br> cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )<br> ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )<br> ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )<br><br><br> isym = 3 180 deg rotation - cart. axis [0,1,0] <br><br> cryst. s( 3) = ( -1 1 -1 ) f =( 0.5000000 )<br> ( 0 0 -1 ) ( 0.5000000 )<br> ( 0 -1 0 ) ( 0.0000000 )<br><br> cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )<br> ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 )<br> ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )<br><br><br> isym = 4 180 deg rotation - cart. axis [1,0,0] <br><br> cryst. s( 4) = ( 0 -1 0 ) f =( 0.5000000 )<br> ( -1 0 0 ) ( 0.0000000 )<br> ( -1 1 -1 ) ( 0.5000000 )<br><br> cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )<br> ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )<br> ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )<br><br><br> isym = 5 120 deg rotation - cart. axis [-1,-1,-1] <br><br> cryst. s( 5) = ( 1 0 0 )<br> ( 0 0 -1 )<br> ( -1 1 -1 )<br><br> cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 )<br> ( 1.0000000 0.0000000 0.0000000 )<br><br><br> isym = 6 120 deg rotation - cart. axis [-1,1,1] <br><br> cryst. s( 6) = ( -1 1 -1 ) f =( 0.5000000 )<br> ( 0 1 0 ) ( -0.5000000 )<br> ( 1 0 0 ) ( 0.0000000 )<br><br> cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 )<br> ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )<br> ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )<br><br><br> isym = 7 120 deg rotation - cart. axis [1,1,-1] <br><br> cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 )<br> ( 1 -1 1 ) ( 0.0000000 )<br> ( 0 0 1 ) ( -0.5000000 )<br><br> cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 )<br> ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )<br> ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )<br><br><br> isym = 8 120 deg rotation - cart. axis [1,-1,1] <br><br> cryst. s( 8) = ( 0 0 1 ) f =( 0.0000000 )<br> ( -1 0 0 ) ( 0.5000000 )<br> ( 0 -1 0 ) ( -0.5000000 )<br><br> cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )<br> ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )<br> ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )<br><br><br> isym = 9 120 deg rotation - cart. axis [1,1,1] <br><br> cryst. s( 9) = ( 1 0 0 )<br> ( 1 -1 1 )<br> ( 0 -1 0 )<br><br> cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )<br> ( 1.0000000 0.0000000 0.0000000 )<br> ( 0.0000000 1.0000000 0.0000000 )<br><br><br> isym = 10 120 deg rotation - cart. axis [-1,1,-1] <br><br> cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 )<br> ( 0 0 -1 ) ( 0.0000000 )<br> ( 1 0 0 ) ( 0.5000000 )<br><br> cart. s(10) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 )<br> ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )<br> ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )<br><br><br> isym = 11 120 deg rotation - cart. axis [1,-1,-1] <br><br> cryst. s(11) = ( 0 0 1 ) f =( 0.0000000 )<br> ( 0 1 0 ) ( -0.5000000 )<br> ( -1 1 -1 ) ( 0.5000000 )<br><br> cart. s(11) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 )<br> ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 )<br> ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )<br><br><br> isym = 12 120 deg rotation - cart. axis [-1,-1,1] <br><br> cryst. s(12) = ( -1 1 -1 ) f =( 0.5000000 )<br> ( -1 0 0 ) ( -0.5000000 )<br> ( 0 0 1 ) ( 0.0000000 )<br><br> cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 )<br> ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )<br> ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )<br><br><br> isym = 13 inversion <br><br> cryst. s(13) = ( -1 0 0 )<br> ( 0 -1 0 )<br> ( 0 0 -1 )<br><br> cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )<br> ( 0.0000000 -1.0000000 0.0000000 )<br> ( 0.0000000 0.0000000 -1.0000000 )<br><br><br> isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] <br><br> cryst. s(14) = ( 0 0 -1 ) f =( 0.0000000 )<br> ( -1 1 -1 ) ( -0.5000000 )<br> ( -1 0 0 ) ( 0.5000000 )<br><br> cart. s(14) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )<br> ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 )<br> ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )<br><br><br> isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] <br><br> cryst. s(15) = ( 1 -1 1 ) f =( 0.5000000 )<br> ( 0 0 1 ) ( -0.5000000 )<br> ( 0 1 0 ) ( 0.0000000 )<br><br> cart. s(15) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )<br> ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )<br><br><br> isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] <br><br> cryst. s(16) = ( 0 1 0 ) f =( -0.5000000 )<br> ( 1 0 0 ) ( 0.0000000 )<br> ( 1 -1 1 ) ( -0.5000000 )<br><br> cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )<br> ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 )<br><br><br> isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1]<br><br> cryst. s(17) = ( -1 0 0 )<br> ( 0 0 1 )<br> ( 1 -1 1 )<br><br> cart. s(17) = ( 0.0000000 -1.0000000 0.0000000 )<br> ( 0.0000000 0.0000000 -1.0000000 )<br> ( -1.0000000 0.0000000 0.0000000 )<br><br><br> isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] <br><br> cryst. s(18) = ( 1 -1 1 ) f =( 0.5000000 )<br> ( 0 -1 0 ) ( 0.5000000 )<br> ( -1 0 0 ) ( 0.0000000 )<br><br> cart. s(18) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 )<br> ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 )<br> ( 1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )<br><br><br> isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] <br><br> cryst. s(19) = ( 0 1 0 ) f =( 0.5000000 )<br> ( -1 1 -1 ) ( 0.0000000 )<br> ( 0 0 -1 ) ( 0.5000000 )<br><br> cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )<br> ( 1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )<br><br><br> isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] <br><br> cryst. s(20) = ( 0 0 -1 ) f =( 0.0000000 )<br> ( 1 0 0 ) ( -0.5000000 )<br> ( 0 1 0 ) ( 0.5000000 )<br><br> cart. s(20) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 )<br> ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )<br><br><br> isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] <br><br> cryst. s(21) = ( -1 0 0 )<br> ( -1 1 -1 )<br> ( 0 1 0 )<br><br> cart. s(21) = ( 0.0000000 0.0000000 -1.0000000 )<br> ( -1.0000000 0.0000000 0.0000000 )<br> ( 0.0000000 -1.0000000 0.0000000 )<br><br><br> isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] <br><br> cryst. s(22) = ( 0 1 0 ) f =( 0.5000000 )<br> ( 0 0 1 ) ( 0.0000000 )<br> ( -1 0 0 ) ( -0.5000000 )<br><br> cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 )<br> ( 1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )<br> ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )<br><br><br> isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] <br><br> cryst. s(23) = ( 0 0 -1 ) f =( 0.0000000 )<br> ( 0 -1 0 ) ( 0.5000000 )<br> ( 1 -1 1 ) ( -0.5000000 )<br><br> cart. s(23) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 )<br> ( 1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )<br> ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )<br><br><br> isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] <br><br> cryst. s(24) = ( 1 -1 1 ) f =( -0.5000000 )<br> ( 1 0 0 ) ( 0.5000000 )<br> ( 0 0 -1 ) ( 0.0000000 )<br><br> cart. s(24) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 )<br> ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )<br> ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )<br><br><br> point group T_h (m-3) <br> there are 8 classes<br> the character table:<br><br> E 3C2 4C3 4C3' i 3s_h 4S6^5 4S6 <br>A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00<br>E_g 1.00 1.00 -0.50 -0.50 1.00 1.00 -0.50 -0.50<br>E_g* 1.00 1.00 -0.50 -0.50 1.00 1.00 -0.50 -0.50<br>T_g 3.00 -1.00 0.00 0.00 3.00 -1.00 0.00 0.00<br>A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00<br>E_u 1.00 1.00 -0.50 -0.50 -1.00 -1.00 0.50 0.50<br>E_u* 1.00 1.00 -0.50 -0.50 -1.00 -1.00 0.50 0.50<br>T_u 3.00 -1.00 0.00 0.00 -3.00 1.00 0.00 0.00<br> imaginary part<br>A_g 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00<br>E_g 0.00 0.00 0.87 -0.87 0.00 0.00 0.87 -0.87<br>E_g* 0.00 0.00 -0.87 0.87 0.00 0.00 -0.87 0.87<br>T_g 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00<br>A_u 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00<br>E_u 0.00 0.00 0.87 -0.87 0.00 0.00 -0.87 0.87<br>E_u* 0.00 0.00 -0.87 0.87 0.00 0.00 0.87 -0.87<br>T_u 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00<br><br> the symmetry operations in each class and the name of the first element:<br><br> E 1<br> identity <br> 3C2 2 3 4<br> 180 deg rotation - cart. axis [0,0,1] <br> 4C3 9 12 10 11<br> 120 deg rotation - cart. axis [1,1,1] <br> 4C3' 5 7 8 6<br> 120 deg rotation - cart. axis [-1,-1,-1] <br> i 13<br> inversion <br> 3s_h 14 15 16<br> inv. 180 deg rotation - cart. axis [0,0,1] <br> 4S6^5 21 24 22 23<br> inv. 120 deg rotation - cart. axis [1,1,1] <br> 4S6 17 19 20 18<br> inv. 120 deg rotation - cart. axis [-1,-1,-1] <br><br> Cartesian axes<br><br> site n. atom positions (alat units)<br> 1 In1 tau( 1) = ( 0.2500000 0.2500000 0.2500000 )<br> 2 In1 tau( 2) = ( -0.2500000 -0.2500000 0.2500000 )<br> 3 In1 tau( 3) = ( -0.2500000 0.2500000 0.7500000 )<br> 4 In1 tau( 4) = ( -0.2500000 0.2500000 0.2500000 )<br> 5 In2 tau( 5) = ( -0.0330000 0.5000000 0.7550000 )<br> 6 In2 tau( 6) = ( -0.4670000 0.5000000 1.2550000 )<br> 7 In2 tau( 7) = ( -0.4670000 0.5000000 1.2450000 )<br> 8 In2 tau( 8) = ( -0.0330000 0.5000000 0.7450000 )<br> 9 In2 tau( 9) = ( -0.2450000 -0.0330000 0.5000000 )<br> 10 In2 tau( 10) = ( -0.2450000 0.0330000 1.0000000 )<br> 11 In2 tau( 11) = ( -0.2550000 0.0330000 1.0000000 )<br> 12 In2 tau( 12) = ( -0.2550000 -0.0330000 0.5000000 )<br> 13 In2 tau( 13) = ( 0.0000000 0.2550000 0.4670000 )<br> 14 In2 tau( 14) = ( -0.5000000 0.2550000 0.5330000 )<br> 15 In2 tau( 15) = ( -0.5000000 0.2450000 0.5330000 )<br> 16 In2 tau( 16) = ( 0.0000000 0.2450000 0.4670000 )<br> 17 In2 tau( 17) = ( -0.4670000 0.0000000 0.7450000 )<br> 18 In2 tau( 18) = ( -0.0330000 0.0000000 0.2450000 )<br> 19 In2 tau( 19) = ( -0.0330000 -0.0000000 0.2550000 )<br> 20 In2 tau( 20) = ( -0.4670000 0.0000000 0.7550000 )<br> 21 In2 tau( 21) = ( -0.2550000 0.5330000 1.0000000 )<br> 22 In2 tau( 22) = ( -0.2550000 0.4670000 0.5000000 )<br> 23 In2 tau( 23) = ( -0.2450000 0.4670000 0.5000000 )<br> 24 In2 tau( 24) = ( -0.2450000 0.5330000 1.0000000 )<br> 25 In2 tau( 25) = ( -0.5000000 0.2450000 1.0330000 )<br> 26 In2 tau( 26) = ( 0.0000000 0.2450000 0.9670000 )<br> 27 In2 tau( 27) = ( 0.0000000 0.2550000 0.9670000 )<br> 28 In2 tau( 28) = ( -0.5000000 0.2550000 1.0330000 )<br> 29 O1 tau( 29) = ( -0.1090000 0.6540000 0.8820000 )<br> 30 O1 tau( 30) = ( 0.1090000 0.8460000 0.8820000 )<br> 31 O1 tau( 31) = ( 0.1090000 0.1540000 0.6180000 )<br> 32 O1 tau( 32) = ( -0.1090000 0.3460000 0.6180000 )<br> 33 O1 tau( 33) = ( -0.1180000 -0.1090000 0.6540000 )<br> 34 O1 tau( 34) = ( -0.1180000 0.1090000 0.8460000 )<br> 35 O1 tau( 35) = ( 0.1180000 0.6090000 0.6540000 )<br> 36 O1 tau( 36) = ( 0.1180000 0.3910000 0.8460000 )<br> 37 O1 tau( 37) = ( 0.1540000 0.3820000 0.3910000 )<br> 38 O1 tau( 38) = ( 0.3460000 0.3820000 0.6090000 )<br> 39 O1 tau( 39) = ( -0.3460000 0.1180000 0.6090000 )<br> 40 O1 tau( 40) = ( -0.1540000 0.1180000 0.3910000 )<br> 41 O1 tau( 41) = ( -0.3910000 -0.1540000 0.6180000 )<br> 42 O1 tau( 42) = ( -0.6090000 -0.3460000 0.6180000 )<br> 43 O1 tau( 43) = ( -0.6090000 0.3460000 0.8820000 )<br> 44 O1 tau( 44) = ( -0.3910000 0.1540000 0.8820000 )<br> 45 O1 tau( 45) = ( -0.3820000 0.6090000 0.8460000 )<br> 46 O1 tau( 46) = ( -0.3820000 0.3910000 0.6540000 )<br> 47 O1 tau( 47) = ( -0.6180000 -0.1090000 0.8460000 )<br> 48 O1 tau( 48) = ( -0.6180000 0.1090000 0.6540000 )<br> 49 O1 tau( 49) = ( -0.6540000 0.1180000 1.1090000 )<br> 50 O1 tau( 50) = ( -0.8460000 0.1180000 0.8910000 )<br> 51 O1 tau( 51) = ( -0.1540000 0.3820000 0.8910000 )<br> 52 O1 tau( 52) = ( -0.3460000 0.3820000 1.1090000 )<br><br> Crystallographic axes<br><br> site n. atom positions (cryst. coord.)<br> 1 In1 tau( 1) = ( 0.5000000 0.0000000 0.0000000 )<br> 2 In1 tau( 2) = ( 0.0000000 0.0000000 0.5000000 )<br> 3 In1 tau( 3) = ( 0.5000000 0.5000000 0.5000000 )<br> 4 In1 tau( 4) = ( 0.0000000 0.5000000 0.0000000 )<br> 5 In2 tau( 5) = ( 0.7220000 0.5330000 0.2550000 )<br> 6 In2 tau( 6) = ( 0.7880000 0.9670000 0.7550000 )<br> 7 In2 tau( 7) = ( 0.7780000 0.9670000 0.7450000 )<br> 8 In2 tau( 8) = ( 0.7120000 0.5330000 0.2450000 )<br> 9 In2 tau( 9) = ( 0.2550000 0.2120000 0.5330000 )<br> 10 In2 tau( 10) = ( 0.7550000 0.2780000 0.9670000 )<br> 11 In2 tau( 11) = ( 0.7450000 0.2880000 0.9670000 )<br> 12 In2 tau( 12) = ( 0.2450000 0.2220000 0.5330000 )<br> 13 In2 tau( 13) = ( 0.4670000 0.2550000 0.2120000 )<br> 14 In2 tau( 14) = ( 0.0330000 0.7550000 0.2780000 )<br> 15 In2 tau( 15) = ( 0.0330000 0.7450000 0.2880000 )<br> 16 In2 tau( 16) = ( 0.4670000 0.2450000 0.2220000 )<br> 17 In2 tau( 17) = ( 0.2780000 0.4670000 0.7450000 )<br> 18 In2 tau( 18) = ( 0.2120000 0.0330000 0.2450000 )<br> 19 In2 tau( 19) = ( 0.2220000 0.0330000 0.2550000 )<br> 20 In2 tau( 20) = ( 0.2880000 0.4670000 0.7550000 )<br> 21 In2 tau( 21) = ( 0.7450000 0.7880000 0.4670000 )<br> 22 In2 tau( 22) = ( 0.2450000 0.7220000 0.0330000 )<br> 23 In2 tau( 23) = ( 0.2550000 0.7120000 0.0330000 )<br> 24 In2 tau( 24) = ( 0.7550000 0.7780000 0.4670000 )<br> 25 In2 tau( 25) = ( 0.5330000 0.7450000 0.7880000 )<br> 26 In2 tau( 26) = ( 0.9670000 0.2450000 0.7220000 )<br> 27 In2 tau( 27) = ( 0.9670000 0.2550000 0.7120000 )<br> 28 In2 tau( 28) = ( 0.5330000 0.7550000 0.7780000 )<br> 29 O1 tau( 29) = ( 0.7730000 0.7630000 0.2280000 )<br> 30 O1 tau( 30) = ( 0.9910000 0.7370000 0.0360000 )<br> 31 O1 tau( 31) = ( 0.7270000 0.0450000 0.4640000 )<br> 32 O1 tau( 32) = ( 0.5090000 0.4550000 0.2720000 )<br> 33 O1 tau( 33) = ( 0.5360000 0.0090000 0.7630000 )<br> 34 O1 tau( 34) = ( 0.7280000 0.2270000 0.7370000 )<br> 35 O1 tau( 35) = ( 0.7720000 0.4910000 0.0450000 )<br> 36 O1 tau( 36) = ( 0.9640000 0.2730000 0.4550000 )<br> 37 O1 tau( 37) = ( 0.5450000 0.2280000 0.0090000 )<br> 38 O1 tau( 38) = ( 0.9550000 0.0360000 0.2270000 )<br> 39 O1 tau( 39) = ( 0.2630000 0.4640000 0.4910000 )<br> 40 O1 tau( 40) = ( 0.2370000 0.2720000 0.2730000 )<br> 41 O1 tau( 41) = ( 0.2270000 0.2370000 0.7720000 )<br> 42 O1 tau( 42) = ( 0.0090000 0.2630000 0.9640000 )<br> 43 O1 tau( 43) = ( 0.2730000 0.9550000 0.5360000 )<br> 44 O1 tau( 44) = ( 0.4910000 0.5450000 0.7280000 )<br> 45 O1 tau( 45) = ( 0.4640000 0.9910000 0.2370000 )<br> 46 O1 tau( 46) = ( 0.2720000 0.7730000 0.2630000 )<br> 47 O1 tau( 47) = ( 0.2280000 0.5090000 0.9550000 )<br> 48 O1 tau( 48) = ( 0.0360000 0.7270000 0.5450000 )<br> 49 O1 tau( 49) = ( 0.4550000 0.7720000 0.9910000 )<br> 50 O1 tau( 50) = ( 0.0450000 0.9640000 0.7730000 )<br> 51 O1 tau( 51) = ( 0.7370000 0.5360000 0.5090000 )<br> 52 O1 tau( 52) = ( 0.7630000 0.7280000 0.7270000 )<br><br> number of k points= 3<br> cart. coord. in units 2pi/alat<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000<br> k( 2) = ( 0.0000000 0.5000000 -0.5000000), wk = 1.5000000<br> k( 3) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.2500000<br><br> cryst. coord.<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000<br> k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.5000000<br> k( 3) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.2500000<br><br> Dense grid: 77605 G-vectors FFT dimensions: ( 60, 60, 60)<br><br> Largest allocated arrays est. size (Mb) dimensions<br> Kohn-Sham Wavefunctions 9.42 Mb ( 2430, 254)<br> NL pseudopotentials 19.58 Mb ( 2430, 528)<br> Each V/rho on FFT grid 0.82 Mb ( 54000)<br> Each G-vector array 0.15 Mb ( 19399)<br> G-vector shells 0.00 Mb ( 512)<br> Largest temporary arrays est. size (Mb) dimensions<br> Auxiliary wavefunctions 37.67 Mb ( 2430, 1016)<br> Each subspace H/S matrix 15.75 Mb ( 1016, 1016)<br> Each <psi_i|beta_j> matrix 2.05 Mb ( 528, 254)<br> Arrays for rho mixing 6.59 Mb ( 54000, 8)<br><br> Check: negative/imaginary core charge= -0.000186 0.000000<br><br> Initial potential from superposition of free atoms<br> Check: negative starting charge= -0.091075<br><br> starting charge 507.89583, renormalised to 508.00000<br><br> negative rho (up, down): 9.109E-02 0.000E+00<br> Starting wfc are 348 randomized atomic wfcs<br><br> total cpu time spent up to now is 59.0 secs<br><br> per-process dynamical memory: 106.7 Mb<br><br> Self-consistent Calculation<br><br> iteration # 1 ecut= 30.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 5.0<br><br> negative rho (up, down): 1.289E-02 0.000E+00<br><br> total cpu time spent up to now is 309.1 secs<br><br> total energy = 14712.57058550 Ry<br> Harris-Foulkes estimate = 14016.90053951 Ry<br> estimated scf accuracy < 801.04936092 Ry<br><br> iteration # 2 ecut= 30.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, May 31, 2016 at 2:09 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">A positive total energy is a clear signal of an incorrect structure.<br>
Positive values for Kohn-Sham eigenvalues mean nothing<br>
<br>
Paolo<br>
<div class="HOEnZb"><div class="h5"><br>
On Tue, May 31, 2016 at 8:00 PM, Manu Hegde <<a href="mailto:mhegde@uwaterloo.ca">mhegde@uwaterloo.ca</a>> wrote:<br>
> Hi Dae,<br>
><br>
> Corrected, it works well. Now I have a problem with SCF calculations. Now I<br>
> have a problem with total energy and it is showing positive values!!. What<br>
> is the reason for it?<br>
><br>
> Regards,<br>
> Manu<br>
><br>
> On Mon, May 30, 2016 at 10:19 PM, Dae Kwang Jun <<a href="mailto:jdaekwang@gmail.com">jdaekwang@gmail.com</a>> wrote:<br>
>><br>
>> Dear Manu Hedge,<br>
>><br>
>> I think that you are using Wyckoff positions. If you are using Wyckoff<br>
>> positions, I think you should use the space_group and change the crystal<br>
>> option in ATOMIC_POSITIONS to crystal_sg.<br>
>><br>
>> Sincerely,<br>
>><br>
>> Dae Kwang Jun<br>
>><br>
>><br>
>> On Tue, May 31, 2016 at 10:41 AM, Manu Hegde <<a href="mailto:mhegde@uwaterloo.ca">mhegde@uwaterloo.ca</a>> wrote:<br>
>>><br>
>>> Hello QE Users,<br>
>>><br>
>>> I am trying to calculate band structure of bixbite indium oxide., but it<br>
>>> is giving wrong symmetry operation, saying no symmetry found. Could anyone<br>
>>> help me to overcome from this problem?. Here is my input data,<br>
>>><br>
>>> &CONTROL<br>
>>> calculation = 'scf' ,<br>
>>> restart_mode = 'from_scratch' ,<br>
>>> outdir = '/home/user/espresso-5.3.0/ino/' ,<br>
>>> pseudo_dir = '/home/user/espresso-5.3.0/pseudo/' ,<br>
>>> prefix = 'inouc' ,<br>
>>> verbosity = 'high' ,<br>
>>> /<br>
>>> &SYSTEM<br>
>>> ibrav = 3,<br>
>>> A = 10.117,<br>
>>> nat = 3,<br>
>>> ntyp = 3,<br>
>>> ecutwfc = 50,<br>
>>> /<br>
>>> &ELECTRONS<br>
>>> conv_thr = 1.D-6,<br>
>>> /<br>
>>><br>
>>> ATOMIC_SPECIES<br>
>>> In1 114.81800 In.pbe-d-rrkjus.UPF<br>
>>> In2 114.81800 In.pbe-d-rrkjus.UPF<br>
>>> O1 15.99900 O.pbe-rrkjus.UPF<br>
>>> ATOMIC_POSITIONS crystal<br>
>>> In1 0.250 0.250 0.250<br>
>>> In2 0.467 0.000 0.255<br>
>>> O1 0.391 0.154 0.382<br>
>>> K_POINTS automatic<br>
>>> 6 6 6 0 0 0<br>
>>><br>
>>> Thanks and Regards,<br>
>>><br>
>>> Manu Hegde<br>
>>> University of Waterloo<br>
>>> Canada<br>
>>><br>
>>> _______________________________________________<br>
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>><br>
>><br>
>><br>
>> _______________________________________________<br>
>> Pw_forum mailing list<br>
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><br>
><br>
><br>
> _______________________________________________<br>
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> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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<br>
<br>
<br>
</div></div><span class="HOEnZb"><font color="#888888">--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
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</div></div></blockquote></div><br></div>