Dear every one,<br> I am now trying to calculate the binding energy of Cu@CNT, I used one cu atom per unit cell, which is cnt (6,6). First I optimized the structure of cnt and the cu@cnt structure, then I calculated the total energy of a single cu atom. I make hand calculations after I get all the total energy result.<br>
At first I used ultrasoft potential for both cu and cnt, but the result is about -1.6 ev, much different from around -0.1 ev in the literature.<br> Then I changed the potential to PAW potential, for that is what's used in the literature, but it seems that the cu@cnt calculation won't converged and the calculation goes on for a day and a night. <br>
I don't know what's the problem, now I am posting my script and hope anybody could give me some advice. There may be some small error that I cannot recognize. Thank you beforehand.<br><br>Case 1(using uspp):<br>
(1) <a href="http://cnt.in">cnt.in</a><br><br>&CONTROL<br> calculation = 'relax'<br> restart_mode='from_scratch',<br> tstress = .true.<br> tprnfor = .true.<br> outdir = '/home/student/espresso-4.3.1/tmp/' ,<br>
pseudo_dir = '/home/student/espresso-4.3.1/pseudo/' ,<br> prefix = 'cnt' ,<br> /<br> &SYSTEM<br> ibrav = 6,celldm(1) = 21.764541128,celldm(3)=0.213765379<br> nat = 24,ntyp = 1,ecutwfc = 35 ,<br>
occupations='smearing', smearing='gaussian', degauss=0.02<br> /<br><br> &ELECTRONS<br> conv_thr = 1.0d-8 ,<br> mixing_beta = 0.7 ,<br> /<br> &IONS<br>
bfgs_ndim = 3,<br> upscale = 100.D0,<br> pot_extrapolation = "second_order",<br> wfc_extrapolation = "second_order",<br>
/<br><br>ATOMIC_SPECIES<br> C 12.01100 C.pz-vbc.UPF <br> <br>ATOMIC_POSITIONS angstrom<br> C 4.085165 -0.000000 -1.231010<br> C 3.838021 1.399343 -1.231010<br> C 3.537856 2.042582 0.000000<br>
C 2.624152 3.130877 0.000000<br> C 2.042582 3.537856 -1.231010<br> C 0.707144 4.023496 -1.231010<br> C 0.000000 4.085165 0.000000<br> C -1.399343 3.838021 0.000000<br>
C -2.042582 3.537856 -1.231010<br> C -3.130877 2.624152 -1.231010<br> C -3.537856 2.042582 0.000000<br> C -4.023496 0.707144 0.000000<br> C -4.085165 0.000000 -1.231010<br>
C -3.838021 -1.399343 -1.231010<br> C -3.537856 -2.042582 0.000000<br> C -2.624152 -3.130877 0.000000<br> C -2.042582 -3.537856 -1.231010<br> C -0.707144 -4.023496 -1.231010<br>
C -0.000000 -4.085165 0.000000<br> C 1.399343 -3.838021 0.000000<br> C 2.042582 -3.537856 -1.231010<br> C 3.130877 -2.624152 -1.231010<br> C 3.537856 -2.042582 0.000000<br>
C 4.023496 -0.707144 0.000000<br> <br><br>K_POINTS automatic <br> 1 1 5 0 0 0<br><br>(2) <a href="http://cucnt.in">cucnt.in</a><br><br>&CONTROL<br> calculation = 'relax'<br> restart_mode='from_scratch',<br>
tstress = .true.<br> tprnfor = .true.<br> outdir = '/home/student/espresso-4.3.1/tmp/' ,<br> pseudo_dir = '/home/student/espresso-4.3.1/pseudo/' ,<br> prefix = 'cntcu' ,<br>
/<br><br> &SYSTEM<br> ibrav = 6,celldm(1) = 21.764541128,celldm(3)=0.213765379<br> nat = 25,ntyp = 2,ecutwfc = 35 ,<br> occupations='smearing', smearing='gaussian', degauss=0.02<br>
/<br><br> &ELECTRONS<br> conv_thr = 1.0d-8 ,<br> mixing_beta = 0.7 ,<br> /<br> &IONS<br> bfgs_ndim = 3,<br> upscale = 100.D0,<br>
pot_extrapolation = "second_order",<br> wfc_extrapolation = "second_order",<br>/<br>ATOMIC_SPECIES<br> C 12.01100 C.pz-vbc.UPF <br> Cu 63.55 Cu.pz-d-rrkjus.UPF<br>
<br>ATOMIC_POSITIONS angstrom<br> C 4.085165 -0.000000 -1.231010<br> C 3.838021 1.399343 -1.231010<br> C 3.537856 2.042582 0.000000<br> C 2.624152 3.130877 0.000000<br>
C 2.042582 3.537856 -1.231010<br> C 0.707144 4.023496 -1.231010<br> C 0.000000 4.085165 0.000000<br> C -1.399343 3.838021 0.000000<br> C -2.042582 3.537856 -1.231010<br>
C -3.130877 2.624152 -1.231010<br> C -3.537856 2.042582 0.000000<br> C -4.023496 0.707144 0.000000<br> C -4.085165 0.000000 -1.231010<br> C -3.838021 -1.399343 -1.231010<br>
C -3.537856 -2.042582 0.000000<br> C -2.624152 -3.130877 0.000000<br> C -2.042582 -3.537856 -1.231010<br> C -0.707144 -4.023496 -1.231010<br> C -0.000000 -4.085165 0.000000<br>
C 1.399343 -3.838021 0.000000<br> C 2.042582 -3.537856 -1.231010<br> C 3.130877 -2.624152 -1.231010<br> C 3.537856 -2.042582 0.000000<br> C 4.023496 -0.707144 0.000000<br>
Cu 0 0 0<br> <br>K_POINTS automatic <br> 1 1 5 0 0 0<br><br><br>(3) <a href="http://cu.in">cu.in</a><br><br>&CONTROL <br> calculation='scf',<br> restart_mode='from_scratch',<br>
outdir = '/home/student/espresso-4.3.1/tmp/' ,<br> pseudo_dir = '/home/student/espresso-4.3.1/pseudo/' ,<br> prefix = 'cu' ,<br> /<br> &SYSTEM<br> ibrav = 1,celldm(1)= 20,<br>
nat = 1,ntyp = 1,ecutwfc = 35 ,<br> occupations='smearing', smearing='gaussian', degauss=0.002<br> nspin = 2,<br> starting_magnetization(1)=0.2<br>
/<br><br> &ELECTRONS<br> conv_thr = 1.0d-8 ,<br> mixing_beta = 0.3 ,<br> /<br><br>ATOMIC_SPECIES<br> Cu 63.546 Cu.pz-d-rrkjus.UPF<br> <br>ATOMIC_POSITIONS<br>Cu 0.000000000 0.000000000 0.000000000<br>
<br>K_POINTS GAMMA<br><br>Case 2:(using PAW potential)<br><br>(1)<a href="http://cnt.in">cnt.in</a><br><br>&CONTROL<br> calculation = 'relax'<br> restart_mode='from_scratch',<br> tstress = .true.<br>
tprnfor = .true.<br> outdir = '/home/student/espresso-4.3.1/tmp/' ,<br> pseudo_dir = '/home/student/espresso-4.3.1/pseudo/' ,<br> prefix = 'cnt' ,<br> /<br> &SYSTEM<br> ibrav = 6,celldm(1) = 21.764541128,celldm(3)=0.213765379<br>
nat = 24,ntyp = 1,ecutwfc = 50 ,<br> occupations='smearing', smearing='gaussian', degauss=0.02<br> /<br><br> &ELECTRONS<br> conv_thr = 1.0d-8 ,<br>
mixing_beta = 0.7 ,<br> /<br> &IONS<br> bfgs_ndim = 3,<br> upscale = 100.D0,<br> pot_extrapolation = "second_order",<br>
wfc_extrapolation = "second_order",<br>/<br><br>ATOMIC_SPECIES<br> C 12.01100 C.pbe-mt_gipaw.UPF<br> <br>ATOMIC_POSITIONS angstrom<br> C 4.085165 -0.000000 -1.231010<br> C 3.838021 1.399343 -1.231010<br>
C 3.537856 2.042582 0.000000<br> C 2.624152 3.130877 0.000000<br> C 2.042582 3.537856 -1.231010<br> C 0.707144 4.023496 -1.231010<br> C 0.000000 4.085165 0.000000<br>
C -1.399343 3.838021 0.000000<br> C -2.042582 3.537856 -1.231010<br> C -3.130877 2.624152 -1.231010<br> C -3.537856 2.042582 0.000000<br> C -4.023496 0.707144 0.000000<br>
C -4.085165 0.000000 -1.231010<br> C -3.838021 -1.399343 -1.231010<br> C -3.537856 -2.042582 0.000000<br> C -2.624152 -3.130877 0.000000<br> C -2.042582 -3.537856 -1.231010<br>
C -0.707144 -4.023496 -1.231010<br> C -0.000000 -4.085165 0.000000<br> C 1.399343 -3.838021 0.000000<br> C 2.042582 -3.537856 -1.231010<br> C 3.130877 -2.624152 -1.231010<br>
C 3.537856 -2.042582 0.000000<br> C 4.023496 -0.707144 0.000000<br> <br><br>K_POINTS automatic <br> 1 1 5 0 0 0<br><br>(2) <a href="http://cucnt.in">cucnt.in</a><br><br>&CONTROL<br>
calculation = 'relax'<br> restart_mode='from_scratch',<br> tstress = .true.<br> tprnfor = .true.<br> outdir = '/home/student/espresso-4.3.1/tmp/' ,<br> pseudo_dir = '/home/student/espresso-4.3.1/pseudo/' ,<br>
prefix = 'cntcu' ,<br> /<br><br> &SYSTEM<br> ibrav = 6,celldm(1) = 21.764541128,celldm(3)=0.213765379<br> nat = 25,ntyp = 2,ecutwfc = 50 ,<br> occupations='smearing', smearing='gaussian', degauss=0.02<br>
/<br><br> &ELECTRONS<br> conv_thr = 1.0d-8 ,<br> mixing_beta = 0.7 ,<br> /<br> &IONS<br> bfgs_ndim = 3,<br> upscale = 100.D0,<br>
pot_extrapolation = "second_order",<br> wfc_extrapolation = "second_order",<br>/<br>ATOMIC_SPECIES<br> C 12.01100 C.pbe-mt_gipaw.UPF<br> Cu 63.55 Cu.pbe-paw_kj.UPF<br>
<br>ATOMIC_POSITIONS angstrom<br> C 4.085165 -0.000000 -1.231010<br> C 3.838021 1.399343 -1.231010<br> C 3.537856 2.042582 0.000000<br> C 2.624152 3.130877 0.000000<br>
C 2.042582 3.537856 -1.231010<br> C 0.707144 4.023496 -1.231010<br> C 0.000000 4.085165 0.000000<br> C -1.399343 3.838021 0.000000<br> C -2.042582 3.537856 -1.231010<br>
C -3.130877 2.624152 -1.231010<br> C -3.537856 2.042582 0.000000<br> C -4.023496 0.707144 0.000000<br> C -4.085165 0.000000 -1.231010<br> C -3.838021 -1.399343 -1.231010<br>
C -3.537856 -2.042582 0.000000<br> C -2.624152 -3.130877 0.000000<br> C -2.042582 -3.537856 -1.231010<br> C -0.707144 -4.023496 -1.231010<br> C -0.000000 -4.085165 0.000000<br>
C 1.399343 -3.838021 0.000000<br> C 2.042582 -3.537856 -1.231010<br> C 3.130877 -2.624152 -1.231010<br> C 3.537856 -2.042582 0.000000<br> C 4.023496 -0.707144 0.000000<br>
Cu 0 0 0<br> <br>K_POINTS automatic <br> 1 1 5 0 0 0<br><br><br>(3) <a href="http://cu.in">cu.in</a> <br> <br><br>&CONTROL <br> calculation='scf',<br>
restart_mode='from_scratch',<br> outdir = '/home/student/espresso-4.3.1/tmp/' ,<br> pseudo_dir = '/home/student/espresso-4.3.1/pseudo/' ,<br> prefix = 'cu' ,<br>
/<br> &SYSTEM<br> ibrav = 1,celldm(1)= 20,<br> nat = 1,ntyp = 1,ecutwfc = 50 ,<br> occupations='smearing', smearing='gaussian', degauss=0.002<br>
nspin = 2,<br> starting_magnetization(1)=0.2<br> /<br><br> &ELECTRONS<br> conv_thr = 1.0d-8 ,<br> mixing_beta = 0.3 ,<br> /<br><br>ATOMIC_SPECIES<br>
Cu 63.546 Cu.pbe-paw_kj.UPF<br> <br>ATOMIC_POSITIONS<br>Cu 0.000000000 0.000000000 0.000000000<br><br>K_POINTS GAMMA<br><br><br><br><br>University of Central Florida<br>MMAE<br>Chengyu Yang<br><br><br>