|
|
| (6 intermediate revisions by the same user not shown) |
| Line 1: |
Line 1: |
| {{TAGDEF|ISMEAR|-5 {{!}} -4 {{!}} -3 {{!}} -2 {{!}} -1 {{!}} 0 {{!}} [integer]>0 |1}} | | {{TAGDEF|ISMEAR|-15 {{!}} -14 {{!}} -5 {{!}} -4 {{!}} -3 {{!}} -2 {{!}} -1 {{!}} 0 {{!}} [integer]>0 |1}} |
|
| |
|
| Description: {{TAG|ISMEAR}} determines how the partial occupancies ''f''<sub>n'''k'''</sub> are set for each orbital. {{TAG|SIGMA}} determines the width of the smearing in eV. | | Description: {{TAG|ISMEAR}} determines how the partial occupancies ''f''<sub>n'''k'''</sub> are set for each orbital. {{TAG|SIGMA}} determines the width of the smearing in eV. |
| ---- | | ---- |
| | |
| | Please consider how-to guide to choose the optimal [[smearing technique]]. |
|
| |
|
| == Tag options == | | == Tag options == |
| *{{TAG|ISMEAR}} = ''N'' (''N''>0): method of Methfessel-Paxton order ''N''. | | |
| | *{{TAGO|ISMEAR|0|op=>}}: method of Methfessel-Paxton order {{TAG|ISMEAR}} with width {{TAG|SIGMA}}. |
| {{NB|mind|Methfessel-Paxton can yield erroneous results for insulators because the partial occupancies can be unphysical.|:}} | | {{NB|mind|Methfessel-Paxton can yield erroneous results for insulators because the partial occupancies can be unphysical.|:}} |
| *{{TAG|ISMEAR}} = 0: Gaussian smearing.
| |
| *{{TAG|ISMEAR}} = −1: Fermi smearing.
| |
| *{{TAG|ISMEAR}} = −2: partial occupancies are read in from the {{FILE|WAVECAR}} or {{FILE|INCAR}} file, and kept fixed throughout run.
| |
| :You can also choose occupancies with the tags {{TAG|FERWE}} and in case of spin-polarized calculations also {{TAG|FERDO}}.
| |
|
| |
| *{{TAG|ISMEAR}} = −3: perform a loop over {{TAG|SMEARINGS}} parameters supplied in the {{FILE|INCAR}} file.
| |
|
| |
|
| *{{TAG|ISMEAR}} = −4: tetrahedron method (use a [[KPOINTS|Γ-centered '''k'''-mesh]]). | | *{{TAGO|ISMEAR|0}}: Gaussian smearing with width {{TAG|SIGMA}}. |
| *{{TAG|ISMEAR}} = −5: tetrahedron method with Blöchl corrections (use a [[KPOINTS|Γ-centered '''k'''-mesh]]).
| |
| {{NB|mind|{{TAG|SIGMA}} is ignored for the tetrahedron method.|:}}
| |
|
| |
|
| == How to set ISMEAR ==
| | *{{TAGO|ISMEAR|-1}}: Fermi smearing with width {{TAG|SIGMA}}. |
| For the calculation of the ''total energy'' in bulk materials, we recommend the tetrahedron method with Blöchl corrections ({{TAG|ISMEAR}}=-5). This method also gives a good account of the electronic [[:Category:Density of states|density of states]] (DOS). The only drawback is that the method is not variational with respect to the partial occupancies. Therefore the calculated forces and the stress tensor can be wrong by up to 5 to 10% for metals. Only for semiconductors and insulators, the forces are correct because the partial occupancies do not vary and are either zero or one. For the calculation of forces and phonon frequencies in metals, we recommend the method of Methfessel-Paxton ({{TAG|ISMEAR}}>0).
| |
| The method of Methfessel-Paxton ({{TAG|ISMEAR}}>0) also results in a very accurate description of the total energy, nevertheless, the width of the smearing ({{TAG|SIGMA}}) must be chosen carefully. Too large smearing parameters might result in an incorrect total energy, small smearing parameters require a dense mesh of '''k''' points. {{TAG|SIGMA}} should be as large as possible, while keeping the difference between the free energy and the total energy (i.e. the term <tt>entropy T*S</tt>) in the {{FILE|OUTCAR}} file negligible (1 meV/atom).
| |
| {{NB|warning| Avoid using {{TAG|ISMEAR}}>0 for semiconductors and insulators, since this often leads to incorrect results (the occupancies of some states might be smaller than 0, or larger than 1).}} Errors for, e.g., phonons frequencies can be substantial, i.e., exceeding 20 %. These errors are very hard to spot if you do not look carefully. For insulators, use {{TAG|ISMEAR}}=0 or {{TAG|ISMEAR}}=-5.
| |
|
| |
|
| The Gaussian-smearing method leads to very reasonable results in most cases. Within this method it is necessary to extrapolate from finite {{TAG|SIGMA}} results to {{TAG|SIGMA}}=0 results. You can find an extra line in the {{FILE|OUTCAR}} file: <tt>energy( SIGMA→0 )</tt>, giving the extrapolated results. Large {{TAG|SIGMA}} values lead to a similar error as the Methfessel-Paxton scheme, but in contrast to the Methfessel-Paxton scheme one can not determine how large the error due to the smearing is without systematically reducing {{TAG|SIGMA}}. In this respect, the method of Methfessel-Paxton is more convenient than the Gaussian smearing method. In addition, in the Gaussian smearing method forces and the stress tensor are consistent with the free energy and not the energy for {{TAG|SIGMA}}→0. Overall the Methfessel-Paxton method is somewhat easier to use for metallic systems.
| | *{{TAGO|ISMEAR|-2}}: Partial occupancies are read in from the {{FILE|WAVECAR}} and kept fixed throughout run. Alternatively, you can also choose occupancies in the {{FILE|INCAR}} file with the tag {{TAG|FERWE}} (and {{TAG|FERDO}} for {{TAGO|ISPIN|2}} calculations). |
|
| |
|
| === Summary ===
| | *{{TAGO|ISMEAR|-3}}: perform a loop over {{TAG|SMEARINGS}} parameters supplied in the {{FILE|INCAR}} file. |
|
| |
|
| *If you have no a priori knowledge of your system, for instance, if you do not know whether your system is an insulator, semiconductor or metal then always use Gaussian smearing {{TAG|ISMEAR}}=0 in combination with a small {{TAG|SIGMA}}=0.03-0.05. | | *{{TAGO|ISMEAR|-4}}: Tetrahedron method without smearing. |
| :This is not the default in VASP yet, so to be on the safe side, you might want to include this setting in all your {{TAG|INCAR}} files. | |
|
| |
|
| *For semiconductors or insulators, use the tetrahedron method ({{TAG|ISMEAR}}=-5), if the cell is too large (or if you use only a single or two '''k''' points) use {{TAG|ISMEAR}}=0 in combination with a small {{TAG|SIGMA}}=0.03-0.05. | | *{{TAGO|ISMEAR|-5}}: Tetrahedron method with Blöchl corrections without smearing. |
|
| |
|
| *For relaxations ''in metals'', use {{TAG|ISMEAR}}=1 or {{TAG|ISMEAR}}=2 and an appropriate {{TAG|SIGMA}} value (the entropy term should be less than 1 meV per atom). For metals a reasonable value is often SIGMA= 0.2 (which is the default). | | *{{TAGO|ISMEAR|-14}}: Tetrahedron method with Fermi-Dirac smearing {{TAG|SIGMA}}. |
| :'''Mind again''': Avoid using {{TAG|ISMEAR}}>0 for semiconductors and insulators since it might cause severe problems.
| |
|
| |
|
| *For the calculations of the DOS and very accurate total-energy calculations (no relaxation in metals), use the tetrahedron method ({{TAG|ISMEAR}}=-5). | | *{{TAGO|ISMEAR|-15}}: Tetrahedron method with Blöchl corrections with Fermi-Dirac smearing {{TAG|SIGMA}}. |
| | {{NB|mind|Use a [[KPOINTS|Γ-centered '''k'''-mesh]] for the tetrahedron methods.|:}} |
|
| |
|
| == Related tags and articles == | | == Related tags and articles == |
| {{TAG|SIGMA}}, | | {{TAG|SIGMA}}, |
| | {{TAG|EFERMI}}, |
| {{TAG|FERWE}}, | | {{TAG|FERWE}}, |
| {{TAG|FERDO}}, | | {{TAG|FERDO}}, |
| {{TAG|SMEARINGS}}, | | {{TAG|SMEARINGS}}, |
| | [[Smearing technique]], |
| [[K-point integration]] | | [[K-point integration]] |
|
| |
|
