<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Dear Q.E Users.</div><div>I'm trying to do nscf calculation for GaAs, but i always recieved an error in my output file that i can't to understand. can someone please help?<br></div><div><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">error.<br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"> Initial potential from superposition of free atoms<br> Check: negative starting charge= -0.011310Initial potential from superposition of free atoms<br> Check: negative starting charge=
-0.011310<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from potinit : error # 1<br> starting and expected charges differ<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"> However, below is the input file i used.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style:
normal;">&CONTROL<br> calculation = 'nscf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = '/home/?????/>>>>/espresso-4.1.2/bin/' ,<br> pseudo_dir = '/home/??????/<<<</espresso-4.1.2/upf_files/' ,<br> /<br> &SYSTEM<br> ibrav = 1,<br> celldm(1) = 24,
<br> nat = 2,<br> ntyp = 2,<br> ecutwfc = 30.D0 , ,<br> ecutrho = 120 ,<br> nelec = 8,<br> /<br> &ELECTRONS<br> /<br>ATOMIC_SPECIES<br> Ga 69.723 Ga.pw91-n-van.UPF<br> As 74.92160 As.pw91-n-van.UPF <br>ATOMIC_POSITIONS
angstrom<br> Ga 3.476869398 0.000000000 0.000000000<br> As 6.048316602 0.000000000 0.000000000<br><br>K_POINTS automatic<br> 3 3 1 0 0 0 <br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">Any suggestion or help is highly appreciated.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">Shamsu Abubakar</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif;
background-color: transparent; font-style: normal;">Postgraduate student UPM.<br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div></div></body></html>