Dear all<br><br>i have a question about the pseudo potential of Pt.pw91-n-van.UPF. <br><br clear="all">When I want to calculate the total energy of Pt atom in a large box, the calculation could coverge. the box is consistent with the surface calculation. the calculated value of total energy in output file is -88.64000965 Ry which is a little different from the value, -88.64879046471 Ry, in the Pt.pw91-n-van.UPF file. do you think the deviation is acceptable?<br>
<br>And when I add more empty band, two or three more, in the system using 'nbnd' command , the calculation can't coverge with 100 scf cycles. How do you think about it?<br><br>My input files as follows,<br> <br>
&CONTROL <br> title = 'Pt' , <br> calculation = 'scf' , <br>
restart_mode = 'from_scratch' , <br> outdir = '/tmp/' , <br> wfcdir = '/tmp/' , <br>
pseudo_dir = '/home/vega/espresso-4.0/pseudo/' , <br> prefix = 'Pt' , <br> disk_io = 'none' , <br>
nstep = 1000 , <br> / <br> &SYSTEM <br>
ibrav = 8, <br> celldm(1) =19.6144,<br> celldm(2) = 1.0955,<br> celldm(3) = 1.7218,<br> nat = 1, <br>
ntyp = 1, <br> nosym = .ture. , <br> ecutwfc = 30,<br>
ecutrho = 300,<br> nbnd = 8, # or nbnd =7, the calculation can't converge for this two value<br>/ <br>
&ELECTRONS <br> <br> / <br>
&IONS <br> <br> / <br>
ATOMIC_SPECIES <br> Pt 195.09000 Pt.pw91-n-van.UPF <br>ATOMIC_POSITIONS crystal <br>Pt 0.68061 0.25139 0.40394 1 1 1<br>
K_POINTS gamma <br><br>thank you for reading <br><br>vega<br><br>-- <br>==================================================================================<br>Vega Lew ( weijia liu)<br>PH.D Candidate in Chemical Engineering<br>
State Key Laboratory of Materials-oriented Chemical Engineering<br>College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>******************************************************************************************************************<br>
Email: <a href="mailto:vegalew@gmail.com">vegalew@gmail.com</a><br>Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China <br>****************************************************************************************************************** <br>