Hi there, I have a problem related to DOS at fermi level. Let me start with my scf file first ------------- ?&system ??? ibrav=0, celldm(1)=0 , nat=22, ntyp=4, ????? ecutwfc =37.0, occupations='smearing', smearing='gauss', degauss=0.01, nelec=156 ??? nspin= 1, ?/ ?&electrons ? electron_maxstep= 300 ??? mixing_mode = 'plain' ??? mixing_beta = 0.2 ??? conv_thr =? 1.0d-6 ??? diagonalization= 'david' ?/ -------------- My pseudopotentials are norm conversing, which are generated by? ld1.x and their transferability is OK. here is the output ---------- the Fermi energy is???? 3.4391 ev
!??? total energy????????????? =?? -1213.21835062 Ry ???? Harris-Foulkes estimate?? =?? -1213.21835085 Ry ???? estimated scf accuracy??? <?????? 0.00000034 Ry ???? The total energy is the sum of the following terms: ???? one-electron contribution =??? -711.80653324 Ry ???? hartree contribution????? =???? 352.57845405 Ry ???? xc contribution?????????? =??? -222.78424774 Ry ???? ewald contribution??????? =??? -631.18916691 Ry ???? smearing contrib. (-TS)?? =????? -0.01685678 Ry ???? convergence has been achieved in? 32 iterations ---------------------- and Dos 3.000? 0.2551E+02? 0.1178E+03 ? 3.100? 0.2931E+02? 0.1207E+03 ? 3.200? 0.3391E+02? 0.1241E+03 ? 3.300? 0.3375E+02? 0.1275E+03 ? 3.400? 0.2724E+02? 0.1302E+03 ? 3.500? 0.2299E+02? 0.1325E+03 ? 3.600? 0.2335E+02? 0.1348E+03 ? 3.700? 0.2043E+02? 0.1369E+03 ? 3.800? 0.1297E+02? 0.1381E+03 ? 3.900? 0.9369E+01? 0.1391E+03 ? 4.000? 0.8969E+01? 0.1400E+03 -------------- My question are concerned to: + DOS is still not zero at fermi level E=3.4391 + Integrated DOS is not equal number of electron (156) , even I try DeltaE=0.001 ------------- I have thought about the question +First, My compound is insulator, an oxide with optical bandgap of 4 eV. But in scf input, I use occupations='smearing'. Shoud I change it to occupations='fixed' and increase nbnd>156/2 and delete smearing variable. ------------ Is there anyone had this problem before and please help me to fix that. Sau Nguyen U of Houston -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/5bf49c56/attachment.htm
