<html><body><div style="color:#000; background-color:#fff; font-family:garamond, new york, times, serif;font-size:12pt"><div><span>Dear all,<br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: "Garamond"; background-color: transparent; font-style: normal;"><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: "Garamond"; background-color: transparent; font-style: normal;"><span>I tried to do DFT+U calculation on Ti-doped ZnO system. After 100 iterations, the calculation still didn't converge.</span><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: "Garamond"; background-color: transparent; font-style: normal;"><span>I also have tried to increase my ecut_wfc, ecut_rho and k_points, but nothing change.<br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: "Garamond"; background-color: transparent;
font-style: normal;"><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: "Garamond"; background-color: transparent; font-style: normal;"><span>Could anyone give me advice to solve this problem ?<br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: "Garamond"; background-color: transparent; font-style: normal;"><span><br></span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: "Garamond"; background-color: transparent; font-style: normal;"><span>I attach my input file below.</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: "Garamond"; background-color: transparent; font-style: normal;"><br></div><div>Best regards,</div><div><br></div><div>ID.</div><div>
<div><br></div><div style="color:rgb(0, 0, 0);font-size:13px;background-color:transparent;font-style:normal;"><span><font face="lucida console, sans-serif"><font size="2"><b>***<br></b></font></font></span></div><div style="color:rgb(0, 0, 0);font-size:13px;background-color:transparent;font-style:normal;"><span><font face="lucida console, sans-serif"><font size="2"><b>Iwan Darmadi</b></font></font></span><br><span><font face="lucida console, sans-serif"> Undergrad.Student - Department of Physics</font></span><font face="lucida console, sans-serif"><br></font></div><div style="color:rgb(0, 0, 0);font-size:13px;background-color:transparent;font-style:normal;"><span><font face="lucida console, sans-serif"> Universitas Indonesia</font></span></div></div><div>-------------------------------------------</div><div>&CONTROL<br><br> calculation = 'scf' ,<br> restart_mode = 'restart' ,<br> outdir =
'/home/iwand_temp2/' ,<br> pseudo_dir = '/home/espresso-5.0/pseudo1/' ,<br> prefix = 'M1U' ,<br> wf_collect = .true.,<br> disk_io = 'high', <br><br> /<br> &SYSTEM<br> ibrav = 4,<br> A = 6.4010 ,<br> C = 10.4 ,<br> nat = 32,<br> ntyp = 3,<br> ecutwfc = 50. ,<br> ecutrho = 450. ,<br> occupations = 'smearing',<br> smearing = 'mp',<br> degauss = 0.02,<br> lda_plus_u = .true.,<br> Hubbard_U(1) = 5.0 ,<br> Hubbard_U(2) = 1.0d-10 ,<br> Hubbard_U(3) = 3.0,<br> <br> /<br> &ELECTRONS<br> conv_thr = 1.d-4 ,<br> mixing_beta = 3.d-01,<br><br>/<br>ATOMIC_SPECIES<br> Zn 65.40000
Zn.pbe-van.UPF<br> O 16.00000 O.pbe-van_ak.UPF <br> Ti 48.0 Ti.pbe-sp-van_ak.UPF<br><br>ATOMIC_POSITIONS angstrom<br> O -1.6002500000 2.7717143050 0.0000000000<br> Zn -1.6002500000 2.7717143050 1.9576958400<br> O -0.0000000110 1.8478095380 2.5813500000<br> Zn -0.0000000110 1.8478095380 4.5390458400<br> O -1.6002500000 2.7717143050 5.1627000000<br> Zn -1.6002500000 2.7717143050 7.1203958400<br> O -0.0000000110 1.8478095380 7.7440500000<br> Zn -0.0000000110 1.8478095380 9.7017458400<br> O -3.2005000000 5.5434286100 0.0000000000<br> Zn -3.2005000000 5.5434286100 1.9576958400<br> O -1.6002500110 4.6195238430 2.5813500000<br> Zn -1.6002500110 4.6195238430 4.5390458400<br> O -3.2005000000 5.5434286100 5.1627000000<br> Zn -3.2005000000 5.5434286100 7.1203958400<br> O -1.6002500110 4.6195238430
7.7440500000<br> Zn -1.6002500110 4.6195238430 9.7017458400<br> O 1.6002500000 2.7717143050 0.0000000000<br> Zn 1.6002500000 2.7717143050 1.9576958400<br> O 3.2004999890 1.8478095380 2.5813500000<br> Zn 3.2004999890 1.8478095380 4.5390458400<br> O 1.6002500000 2.7717143050 5.1627000000<br> Ti 1.6002500000 2.7717143050 7.1203958400<br> O 3.2004999890 1.8478095380 7.7440500000<br> Zn 3.2004999890 1.8478095380 9.7017458400<br> O 0.0000000000 5.5434286100 0.0000000000<br> Zn 0.0000000000 5.5434286100 1.9576958400<br> O 1.6002499890 4.6195238430 2.5813500000<br> Zn 1.6002499890 4.6195238430 4.5390458400<br> O 0.0000000000 5.5434286100 5.1627000000<br> Zn 0.0000000000 5.5434286100 7.1203958400<br> O 1.6002499890 4.6195238430 7.7440500000<br> Zn 1.6002499890
4.6195238430 9.7017458400<br><br>K_POINTS automatic <br> 4 4 3 0 0 0 <br></div><div style="color:rgb(0, 0, 0);font-size:13px;background-color:transparent;font-style:normal;" class="yui_3_2_0_2_1344683897969181"><span class="yui_3_2_0_2_1344683897969186"><br></span></div></div></body></html>