Please, when using this tool, cite:

J. R. M. Monteiro, & Henrique Pecinatto. (2022). convergence.sh/tools-for-quantum-espresso (v1.0). Zenodo. https://doi.org/10.5281/zenodo.7316945

convergence.sh

1. convergence.sh is an auxiliary tool for Linux Quantum Espresso users.

  Perform convergence test of kpoints mesh and  energy wave functions cut-off.

2. The control.in file

  Control the parameters of convergence test.

3. Required files

  control.in, convergence.sh and work file scf.in should be in the same directory.

4. After control.in configuration, the convergence.sh should be run in the Linux terminal as:

  bash convergence.sh

5. Control.in parameters informations: logical and string variables

  - Is accepted .TRUE. or .true. and .FALSE. or .false.                 
  - Is accepted VAR or var and FIX or fix                               
  - k-point syntax: k1, k2, k3 (lowercase)                              

6. Control.in environment

6.1 &quantumEspressoCommand

  Quantum espresso Command Path configuration

6.2 &convergenceTestOption

 Possible configuration: kpoints=.TRUE. and ecutwfc=.FALSE. or kpoints=.FALSE. and ecutwfc=.TRUE.
 The kpoints and ecutwfc convergence test are mutually exclusive. 

6.3 &kpoints

 Configuration required only if kpoints=.TRUE. and ecutwfc=.FALSE., otherwise it is ignored.                           

6.4 &ecutwfc

 Configuration required only if if ecutwfc=.TRUE. and kpoints=.FALSE., otherwise it is ignored.                           

6.5 kmeshDim(a, b, c)=(Mk1, Mk2, Mk3)

 Mk1, Mk2 and Mk3 are related to crystal dimensions in reciprocal space. If, for example, the crystal is cubic, the a, b and c        
 dimensions are equal and we can set kmeshDim(a,b,c)=(1,1,1). If, for example, the crystal have equal a and b dimensions, but a   
 and b are twice the size of c, we can set kmeshDim=(2,2,1).         

6.6 kmeshBehavior=(k1[OPTION], k2[OPTION], k3[OPTION])

 Possible configuration: OPTION=VAR or OPTION=FIX

 If OPTION=VAR, the correspondent kpoint (k1, k2 or k3) is given according to 6.7.   

 If OPTION=FIX, it is necessary to specify the fixed value. For example, if throughout the kpoint convergence test we want     
 to keep k3 fixed and equal to 2, we must set:

 kmeshBehavior=(k1[VAR], k2[VAR], k3[FIX])                             
 k3[FIX]=2 

 If throughout the kpoint convergence test we want to keep k1 and k2 fixed and equal to 1, we must set:                           

 kmeshBehavior=(k1[FIX],k2[FIX],k3[VAR])                             
 k1[FIX]=1                                                           
 k2[FIX]=1                                                           

6.7 loopKp(start, step, end)=(STARTKP, STEPKP, ENDKP)

 loopKp(start,step,end) variable control the loop of kpoints mesh. The k1, k2 and k3 kpoints, from scf calculation are given by the   
 relation: k1=Mk1xKP, k2=Mk2xKP, and k3=Mk3xKP, for KP from sequence STARTKP,STEPKP,ENDKP. If, for example, is set              
 kmeshDim(a,b,c)=(2,2,1), kmeshBehavior=(k1[VAR], k2[VAR], k3[VAR]) and loopKp(start,step,end)=(2,1,6), kpoint mesh will be run in 
 scf calculation as: 4x4x2, 6x6x3, 8x8x4, 10x10x5 12x12x6. If, for example, is set kmeshDim(a,b,c)=(1,1,1), kmeshBehavior=(k1[VAR], k2[VAR], k3[VAR]) 
 and loopKp(start,step,end)=(2,2,8), kpoints will be run in scf calculation as: 2x2x2, 4x4x4, 6x6x6, and 8x8x8.                     

6.8 loopEcutwfc(start, step, end)=(STARTECUT, STEPECUT, ENDECUT)

 loopEcutwfc(start,step,end) variable control the loop of ecutwfc. If, for example, is set loopEcutwfc(start,step,end)=(40,10,80)      
 ecutwfc will be run in scf calculation as: 40, 50, 60, 70, 80 Ry. If, for example, is set loopEcutwfc(start,step,end)=(60,20,120)     
 ecutwfc will be run in scf calculation as: 60, 80, 100, 120 Ry.