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<p hasownproperty="function hasOwnProperty() {
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}"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">I try to compute bandstructures of BaFe2As2 and CaFe2As2.<br></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">When I use plotband.x I receive a xmgr-file. When I plot this I receive a bandstructure with jumps between the bands (look at the attached pdf) <br></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">I take 2800 kpoints on my path. I think this should be enough.<br></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">Does anybody knows why it doesn't work?<br></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">My scf.in:<br></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">&CONTROL<br> title = 'CaFe2As2_297K' ,<br> calculation = 'scf' ,<br> wf_collect = .true. ,<br> outdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,<br> wfcdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,<br> pseudo_dir = '/home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo' ,<br> prefix = 'CaFe2As2_297K' ,<br> /<br> &SYSTEM<br> ibrav = 7,<br> A = 3.872 ,<br> B = 3.872 ,<br> C = 11.73 ,<br> cosAB = 0 ,<br> cosAC = 0 ,<br> cosBC = 0 ,<br> nat = 5,<br> ntyp = 3,<br> ecutwfc = 100 ,<br> occupations = 'smearing' ,<br> degauss = 0.02 ,<br> smearing = 'gaussian' ,<br> exxdiv_treatment = 'gygi-baldereschi' ,<br> /<br> &ELECTRONS<br> conv_thr = 1.D-8<br> /<br>ATOMIC_SPECIES<br> Ca 40.07800 Ca.pbe-sp-hgh.UPF <br> Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF <br> As 74.92200 As.pbe-hgh.UPF <br>ATOMIC_POSITIONS angstrom <br> Ca 0.000000000 0.000000000 0.000000000 <br> Fe 0.000000000 1.936000000 2.932500000 <br> Fe 1.936000000 0.000000000 2.932500000 <br> As 0.000000000 0.000000000 4.299045000 <br> As 0.000000000 0.000000000 -4.299045000 <br>K_POINTS automatic <br> 7 7 7 0 0 0 <br></span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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}"><span style="font-size: 10pt; font-family: tahoma,arial,helvetica,sans-serif;">&CONTROL<br> title = 'CaFe2As2_297K' ,<br> calculation = 'bands' ,<br> wf_collect = .true. ,<br> outdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,<br> wfcdir = '/home/pi1/Desktop/Simulation/CaFe2As2/simulations/297K/bandstructure' ,<br> pseudo_dir = '/home/pi1/Desktop/Simulation/espresso-5.1.1/pseudo' ,<br> prefix = 'CaFe2As2_297K' ,<br> /<br> &SYSTEM<br> ibrav = 7,<br> A = 3.872 ,<br> nbnd = 38<br> B = 3.872 ,<br> C = 11.73 ,<br> cosAB = 0 ,<br> cosAC = 0 ,<br> cosBC = 0 ,<br> nat = 5,<br> ntyp = 3,<br> ecutwfc = 100 ,<br> occupations = 'smearing' ,<br> degauss = 0.02 ,<br> smearing = 'gaussian' ,<br> exxdiv_treatment = 'gygi-baldereschi' ,<br> /<br> &ELECTRONS<br> conv_thr = 1.D-8<br> /<br>ATOMIC_SPECIES<br> Ca 40.07800 Ca.pbe-sp-hgh.UPF <br> Fe 55.84700 Fe.pbe-sp-mt_gipaw.UPF <br> As 74.92200 As.pbe-hgh.UPF <br>ATOMIC_POSITIONS angstrom <br> Ca 0.000000000 0.000000000 0.000000000 <br> Fe 0.000000000 1.936000000 2.932500000 <br> Fe 1.936000000 0.000000000 2.932500000 <br> As 0.000000000 0.000000000 4.299045000 <br> As 0.000000000 0.000000000 -4.299045000 <br> K_POINTS crystal<br> 2799<br> 0.0000000000 0.0000000000 0.0000000000 1.0<br> 0.0010224949 0.0000000000 0.0000000000 1.0<br> 0.0020449898 0.0000000000 0.0000000000 1.0<br> 0.0030674847 0.0000000000 0.0000000000 1.0<br> 0.0040899796 0.0000000000 0.0000000000 1.0<br> 0.0051124744 0.0000000000 0.0000000000 1.0<br> 0.0061349693 0.0000000000 0.0000000000 1.0<br> 0.0071574642 0.0000000000 0.0000000000 1.0<br> 0.0081799591 0.0000000000 0.0000000000 1.0</span></p><p style="padding: 0; margin: 0;" constructor="function Object() {
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