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howto:running_qe_computation

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howto:running_qe_computation [2019/09/02 08:10] – [Molecular dynamics] mtaillefumierhowto:running_qe_computation [2021/12/08 10:18] (current) – mtaillefumier
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 +====== How to run calculations like Quantum ESPRESSO ======
 +
 +
 ===== Introduction ===== ===== Introduction =====
  
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 An other popular program for plane wave DFT is [[http://www.quantum-espresso.org|Quantum Expresso]] (QE). A full description of QE functionalities is outside the scope of this tutorial, but one of the main functionalities is ground state minimization and geometry optimization of crystals. In this tutorial, we will show how to do QE calculations with CP2K + An other popular program for plane wave DFT is [[http://www.quantum-espresso.org|Quantum Expresso]] (QE). A full description of QE functionalities is outside the scope of this tutorial, but one of the main functionalities is ground state minimization and geometry optimization of crystals. In this tutorial, we will show how to do QE calculations with CP2K +
 SIRIUS. We will consider the simple case of silicium doped with germanium and SIRIUS. We will consider the simple case of silicium doped with germanium and
-show how to convert a QE input file to cp2k input file. Files for this tutorial can be found [[https://www.cp2k.org/?image=potentials-sige.tar.gz&ns=&tab_details=view&do=media&tab_files=files|here]] while the cp2k input files can be found in the cp2k tests directory.+show how to convert a QE input file to cp2k input file. Files for this tutorial can be found [[https://www.cp2k.org/_media/howto:si7ge.tar.gz|here]] while the cp2k input files can be found in the cp2k tests directory.
  
 === Word of caution with the pseudo-potential files === === Word of caution with the pseudo-potential files ===
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 for cp2k input file. Note the presence of the keyword ''SCALED'' in the section ''COORD'' for cp2k input file. Note the presence of the keyword ''SCALED'' in the section ''COORD''
 which indicates that cp2k should treat the coordinates as given in the lattice which indicates that cp2k should treat the coordinates as given in the lattice
-basis. Putting these two sections together, we have+basis. **The coordinates do not have to be given in the lattice basis, any format supported by cp2k will work**. Putting these two sections together, we have
  
 <code> <code>
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 ^ QE keyword ^ CP2K (SIRIUS) keyword  ^ section ^ desciption ^ ^ QE keyword ^ CP2K (SIRIUS) keyword  ^ section ^ desciption ^
 | nspins = 1, 2  | NUM_MAG_DIMS = 0, 1 | PW_DFT/PARAMETERS | computation in LDA and SLDA | | nspins = 1, 2  | NUM_MAG_DIMS = 0, 1 | PW_DFT/PARAMETERS | computation in LDA and SLDA |
-| nocolin = true | NUM_MAG_DIMS = 2    | PW_DFT/PARAMETERS | non colinear magnetism |+| nocolin = true | NUM_MAG_DIMS = 3    | PW_DFT/PARAMETERS | non colinear magnetism |
 | electron_maxstep | NUM_DFT_ITER | PW_DFT/PARAMETERS | number of scf iterations | | electron_maxstep | NUM_DFT_ITER | PW_DFT/PARAMETERS | number of scf iterations |
 | mixing_beta | beta| PW_DFT/MIXER| mixing parameter for the broyden mixer| | mixing_beta | beta| PW_DFT/MIXER| mixing parameter for the broyden mixer|
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 Energy Energy
 -------------------------------------------------------------------------------- --------------------------------------------------------------------------------
-valence_eval_sum          :        -4.94444720 +valence_eval_sum          :        -5.08815701 
-<rho|V^{XC}>              :       -30.28985204 +<rho|V^{XC}>              :       -30.23739234 
-<rho|E^{XC}>              :       -43.77347053+<rho|E^{XC}>              :       -43.72437220
 <mag|B^{XC}>              :         0.00000000 <mag|B^{XC}>              :         0.00000000
-<rho|V^{H}>               :       106.74147275 +<rho|V^{H}>               :       106.32392644 
-one-electron contribution :       -81.39606791 (Ha),      -162.79213582 (Ry) +one-electron contribution :       -81.17469111 (Ha),      -162.34938222 (Ry) 
-hartree contribution      :        53.37073638 +hartree contribution      :        53.16196322 
-xc contribution           :       -43.77347053 +xc contribution           :       -43.72437220 
-ewald contribution        :       -68.41309923+ewald contribution        :       -68.41309922
 PAW contribution          :         0.00000000 PAW contribution          :         0.00000000
-Total energy              :      -140.21190129 (Ha),      -280.42380259 (Ry) +Total energy              :      -140.15019932 (Ha),      -280.30039863 (Ry)
- +
-band gap (eV) :         0.36618436 +
-Efermi        :         0.24797319+
  
-iteration :  10, RMS 3.843002363419E-11, energy difference : 0.000000000000E+00+band gap (eV) :         0.34564591 
 +Efermi        :         0.24495087
  
-converged after 11 SCF iterations!+iteration :  11, RMS 1.265254419560E-11, energy difference : 0.000000000000E+00
  
- ENERGY| Total FORCE_EVAL ( SIRIUS ) energy (a.u.):         -140.211901294509545+converged after 12 SCF iterations!
  
 + ENERGY| Total FORCE_EVAL ( SIRIUS ) energy (a.u.):         -140.150199315127225
 </code> </code>
  
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