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Manual Pseudopotentials and orbitals Examples

 

3.1.1 The INPUT file


Some of the most important parameters that need to be set in the INPUT file are given below

 

INPUT_PARAMETERS
#Parameters (General)
ntype 1
nbands 4
#Parameters (Accuracy)
ecutwfc 50

 

Parameters list starts with key word INPUT_PARAMETERS. Any content before INPUT PARAMETERS will be ignored. Each parameter value is provided by specifying the name of the input variable and then putting the value after the name, separated by one or more blank characters(space or tab). The following characters(≤ 150) in the same line will be neglected. Depending on the input variable, the value may be an integer, a real number or a string. The parameters can be given in any order, but only one parameter should be given per line. Furthermore, if a given parameter name appeared more than once in the input file, only the last value will be taken. Last, If a name is not recognized by the program, the program will stop with an error message.
In the above example, the meanings of the parameters are




ntype how many types of elements in the unit cell

nbands the number of bands to be calculated

ecutwfc the plane-wave energy cutoff for the wave function expansion (UNIT: Rydeberg)

 

For more information about input parameters, See Appendix 5.1

 

 

 

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