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The following section gives a brief introduction to Quantum Espresso (QE), one of the computer codes available on Materials Square to run materials simulations. To understand in detail how Quantum Espresso works and what it can do, we recommend reading the documentation provided at www.quantum-espresso.org .


“Quantum Espresso is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials” (quantum-espresso.org).
This sums it up, but let’s break things down a little.
  • Rather than being a single package, the Quantum Espresso suite is an expandable distribution of related packages. Two core packages for DFT electronic structure calculations, PWscf (Plane wave self-consistent field) and CP (Car-Parrinello Molecular Dynamics), are supplemented by various packages for specialized applications, as well as plug-ins. A descriptive list of all packages can be found in the “official” User’s Guide for Quantum Espresso .
  • QE provides open-source software packages. This means that everyone can study, expand, and modify the source code, allowing for continuous improvement and high adaptability to future developments.
  • The physics behind Quantum Espresso’s algorithm for electronic structure calculations and materials modeling is determined by density functional theory (DFT). In other words, the code implements the common iterative self-consistent method to solve the Kohn-Sham equations. For more information on DFT and the Kohn-Sham algorithm we refer to our introductory tutorial on DFT.
  • To be handled by a computer, we must expand functions like the wave function or the electron density in a basis set. Quantum Espresso uses plane waves as a basis set, in accordance with Bloch’s theorem. A finite number of expansion coefficients, which is required for computation, can be achieved by an energy cutoff (ecutwfc and ecutrho in the language of QE). Bloch’s theorem and plane waves are further explained in the DFT tutorial.
  • We discuss the idea of pseudopotentials in our DFT tutorial. Their purpose is to smoothen the wave function, resulting in fewer plane waves – without affecting results too much. Quantum Espresso allows the use of various pseudopotentials (norm-conserving, ultrasoft, PAW) to accelerate computations and reduce calculation costs. Which pseudopotential to choose for a given system is a science in itself; the QE documentation provides some help and offers ready-to-use PPs.
Quantum Espresso is written mostly in Fortran-90. The code enables parallel computing.


Based on DFT, Quantum Espresso has numerous applications, ranging from ground-state energy calculations and structural optimization to molecular dynamics as well as the modeling of response and spectroscopic properties. Simulations can be done on any crystal structure or supercell, so on any system which features some form of periodicity. Furthermore, QE works for insulators, semiconductors, and metals, offering different options for k-point sampling as well as smearing of energy states. To speed up computations, QE can deal with a variety of pseudopotentials and approximate exchange-correlation functionals. The QE website goes into further detail.


A QE input file contains all information about the system of interest and defines the calculation process. The information is structured in namelists and input_cards (PWscf package). The figure below shows the general syntax of this structure.

The QE code defines a collection of input variables which specify all information in a definitive format. Input variables can be real, integer, or character (string) values and must be entered in the syntax shown below. If an input parameter is not explicitly stated in the input script, it will be assigned the default value. Click here for a complete input file description of the PWscf package.


There are three mandatory namelists in the PWscf package:
  • Lists input variables which control the calculation process or determine the amount of I/O. Examples include calculation type, verbosity, job title, and the directory under which the PP file can be found.
  • Includes input variables which specify the system of interest, such as the number of atoms in the unit cell or bravais lattice index. Also cutoff energies, fractional occupation numbers, and smearing methods are specified in this namelist.
  • Controls the algorithms used to reach the self-consistent solution of the Kohn-Sham equations. Examples include the convergence threshold for self-consistency and the type of mixing with solutions of previous iteration steps.
In addition to the mandatory namelists, some calculations require the specification of other namelists, such as:
  • If the nuclei of the system are allowed to move in the calculation, this namelist contains necessary variables to control their motion. Variable atomic positions occur in molecular dynamics or structural relaxation computations.
  • Similar to &IONS, this namelist must be included for calculations with variable cell dimensions.
QE reads namelists in a specific order, whereas input variables in each namelist can be inserted in an arbitrary order. Unnecessary namelists, such as &CELL in an scf calculation, will be ignored.


For some input data, it seems inconvenient to write it in the namelist syntax described above. The atomic coordinates of all atoms in the unit cell serve as a good example. To make life easier, Quantum Espresso therefore features input_cards which allow you to enter data in a more practical format. Again, there are three mandatory input_cards:
  • lists the name, mass and PP used for each atomic species in the unit cell.
  • lists the name and position coordinates of all atoms in the unit cell.
  • specifies the number of k-points and k-point shift in each lattice direction.
CELL_PARAMETERS and OCCUPATIONS. Input_cards do not have a specific order, but the data in each input_card must follow a specific format to be read correctly. The following figure displays an example for a graphene structure. For a comprehensive description of the input_card syntax see the PWscf input description .


To learn more about Quantum Espresso, the following links might be helpful:


Build your structure or upload file

Tool Description Input value units
Enables you to build a structure from scratch. Space group: In the dropdown menu, select the space group that represents the geometry of your structure. a,b,c: lattice constants of the supercell alpha, beta, gamma: angles between lattice vectors a,b,c below: list of atoms in the supercell. Specify the element symbol as well as the position in direct coordinates (fractions of the lattice vectors). Click the green + icon to add a new atom. angstrom degrees chemical symbol direct (0≤x<1)
Changes the supercell dimensions (lattice constants a,b,c). Atoms remain at their relative positions. Insert value in percent of current length, negative values to decrease the length. %
Adds vacuum in positive or negative a,b,c directions. insert value in angstrom. angstrom
Expands the supercell by cloning it in a,b,c directions. enter the multiplication factor for each direction. factor
Cleave the structure using Miller-Bravais index. n.a.

Tool Desciption Input value units
Selects one or more atoms. single atom: Click on atoms to select them separately. rectangular: Click and hold to drag a rectangular shape; all atoms within the rectangle will be selected. circular: Same as rectangular, but with a circle. element: Click on one atom to select all atoms of the same element. Selected atoms appear dark blue. Keep track of how many atoms are selected in the top right corner of the visualizer window. Press escape to exit the select mode. n.a.
Adds one or more atoms, a molecule, or carbon structure to the supercell. atom: Click to select the chemical element. Then, specify the position of the new atom(s), either relative to the previously selected atom(s), at the center* of selected atoms, or at an absolute position (in terms of the lattice vectors). Checking the box VDW Radii will not change the specified direction but normalizes the distance between the new and the selected atom to the sum of their van der Waals radii (closest distance to another atom). molecule: You can either draw a molecule in the provided editor or select one from your supercell in the visualizer box. (Select from box: After selecting the appropriate atoms with the standard select atom tools, hit enter.) To add just one molecule, choose the origin position and then move the molecule to the final position using the move & rotate tool. To fill the supercell with molecules, choose the fill option. structure: A C60 structure as well as a carbon nanotube (CNT) are available. CNT Information will list the radius and height of the tube once the m,n values are specified. repeat? * Here, the center should be understood as the center of mass if all selected atoms had the same mass. angstrom
move: Translates the selected atom(s) along one of the lattice vectors a,b,c. (x=red, y=green, z=blue)
rotate: Select two or more atoms to rotate them about their center along the chosen axis of rotation (a,b,c).
angstrom degrees
Changes the element of the selected atom(s). Choose the substituent from the pop-up periodic table. n.a.
Allows you to manually change the element and position coordinates of each of the selected atom(s). In addition, you can remove any of the selected atom(s) by checking the Del. (delete) box. Note that non-selected atoms will not appear in the manual edit window. n.a.




Parameter Value Description
Calculation scf (default) self-consistent field calculation. This is a DFT calculation from scratch with fixed ionic positions. Namelists &IONS and &CELL are ignored. An iterative solution process to find the total energy, forces and stresses.
relax Structural optimization. In a relax calculation, the ions are allowed to move to find their equilibrium position in the supercell. Includes geometric optimization steps and iterative self-consistent field calculations.
vc-relax In addition to the ions, also the cell dimensions (angles, lattice constants) may change to find the optimized structure. Includes geometric optimization steps and iterative self-consistent field calculations.
nscf non-scf calculation. Using this scheme, you make a single step with superposition of atomic orbitals. In contrast with the scf calculation, in a nscf calculation, unoccupied electron states are also considered. A nscf calculation, therefore, is more costly. A good choice for DOS calculations with occupation=’tetrahedra’.
bands Calculates only the Kohn-Sham states for the given set of k-points.
md molecular dynamics calculation.
vc-md molecular dynamics with variable cell dimensions for structural optimization.
Cutoff Energy ecutwfc kinetic energy cutoff for wavefunctions
ecutrho kinetic energy cutoff for the charge density and potential. The default value is ecutrho = 4*ecutwfc. While this is a good choice for norm-conserving potentials, ultrasoft pseudopotentials require a higher ecutrho (about 8 to 12 times ecutwfc). By default, MatSQ uses ultrasoft PPs.
K-Points automatic (Monkhorst-Pack) a k-point grid which distributes the k-points evenly over the supercell
GAMMA It is same as setting the number of k-point to one (1 1 1 0 0 0). The difference that in the case of GAMMA, it is recognized as a real number without considering as a complex number. Can obtain an advantage of the calculation speed.
crystal Setting k-points in relative coordinates of the reciprocal lattice vectors. The fourth column is the weight of the k-point in {crystal}, the number of points until the next crystal coordination in {crystal_b}.
# k-points the number of k-points in the direction of the three lattice vectors, respectively
shift shifts the k-point grid with respect to the origin. Depending on the symmetry of the supercell, shifting the k-points could lead to better results.
Occupations smearing gaussian smearing of occupation numbers. Especially suited for metals
tetrahedra especially useful for DOS calculations (see P. E. Bloechl, Phys. Rev. B 49, 16223 (1994).) Requires a uniform grid of k-points, automatically generated. Not suitable for force/optimization/dynamics calculations.
fixed often used for insulators with a gap

Parameter Value Description
Reactive Forcefield ID The Identification value of each reactive forcefield
Type The type of the reactive forcefield
Elemetns Elements of the reactive forcefield representing
Author author of the reactive forcefield
DOI The paper using the reactive forcefield.
Ensemble NVT NVT ensemble also called canonical ensemble. This assumes an isolated system which temperature, volume and the number of the atom in the system were fixed.
NVE NVE ensemble also called microcanonical ensemble. This assumes an isolated system which cannot exchange energy or particles with its environment because the energy of the system was fixed.
Temperature Begin (K) The temperature of the simulation beginning
Final (K) The temperature of the simulation when finishing
Damping (Step) temperature interval of each step
Time (ps)   whole time of simulation
Initial Velocity (Å/fs)   The velocity of the selected atom group when simulation start
Force (Kcal/mole-Å)   Applyed force of the selected atom group per femtosecond
Move (Linear, Å/fs)   Move length of the selected atom group per femtosecond


Materials square select pseudopotential from SSSP as a default.


LibraryElementFilenameNonlinear core correctionFunctionalPseudopotential typeRelativisticWavefunction cutoff (Ry) Charge density cutoff (Ry)
SSSPAgAg_ONCV_PBE-1.0.oncvpsp.upfFPBENCscalar-13.97
SSSPAlAl.pbe-n-kjpaw_psl.1.0.0.UPFTPBE (SLA PW PBX PBC)PAWscalar29143
SSSPArAr_ONCV_PBE-1.1.oncvpsp.upfFPBENCscalar-9.37
SSSPAsAs.pbe-n-rrkjus_psl.0.2.UPFTPBEUSPPscalar20103
SSSPAuAu_ONCV_PBE-1.0.oncvpsp.upfFPBENCscalar-12.77
SSSPBb_pbe_v1.4.uspp.F.UPFTPBE (SLA PW PBX PBC)USnon00
SSSPBaBa.pbe-spn-kjpaw_psl.1.0.0.UPFTPBE (SLA PW PBX PBC)PAWscalar37176
SSSPBebe_pbe_v1.4.uspp.F.UPFFPBE (SLA PW PBX PBC)USnon00
SSSPBiBi_pbe_v1.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSPBrbr_pbe_v1.4.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSP CC.pbe-n-kjpaw_psl.1.0.0.UPFTPBE (SLA PW PBX PBC)PAWscalar40326
SSSPCaCa_pbe_v1.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSPCdCd.pbe-dn-rrkjus_psl.0.3.1.UPFTPBEUSPPscalar37179
SSSPCeCe.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPClcl_pbe_v1.4.uspp.F.UPFTPBE (SLA PW PBX PBC) USscalar00
SSSPCoCo_pbe_v1.2.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSPCrcr_pbe_v1.5.uspp.F.UPFTPBE (SLA PW PBX PBC) USscalar00
SSSPCsCs_pbe_v1.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSPCuCu_pbe_v1.2.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSPDyDy.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPErEr.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPEuEu.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPFf_pbe_v1.4.uspp.F.UPFFPBE (SLA PW PBX PBC)USscalar00
SSSPFeFe.pbe-spn-kjpaw_psl.0.2.1.UPFTPBE (SLA PW PBX PBC)PAWscalar64782
SSSPGaGa.pbe-dn-kjpaw_psl.1.0.0.UPFTPBE (SLA PW PBX PBC)PAWscalar60244
SSSPGdGd.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPGege_pbe_v1.4.uspp.F.UPFTPBE (SLA PW PBX PBC) USscalar00
SSSP HH.pbe-rrkjus_psl.1.0.0.UPFFPBEUSPPscalar46221
SSSPHeHe_ONCV_PBE-1.0.oncvpsp.upfFPBENCscalar-7.21
SSSPHfHf-sp.oncvpsp.upfTPBENCscalar-16.55
SSSPHgHg_ONCV_PBE-1.0.oncvpsp.upfFPBENCscalar-12.61
SSSPHoHo.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSP II.pbe-n-kjpaw_psl.0.2.UPFTPBE (SLA PW PBX PBC)PAWscalar24109
SSSPInIn.pbe-dn-rrkjus_psl.0.2.2.UPFTPBEUSPPscalar48190
SSSPIrIr_pbe_v1.2.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSP KK.pbe-spn-kjpaw_psl.1.0.0.UPFTPBE (SLA PW PBX PBC)PAWscalar41277
SSSPKrKr_ONCV_PBE-1.0.oncvpsp.upfFPBENCscalar-10.05
SSSPLaLa.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPLili_pbe_v1.4.uspp.F.UPFFPBE (SLA PW PBX PBC) USnon00
SSSPLuLu.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPMgMg.pbe-n-kjpaw_psl.0.3.0.UPFTPBE (SLA PW PBX PBC)PAWscalar1387
SSSPMnmn_pbe_v1.5.uspp.F.UPFTPBE (SLA PW PBX PBC) USscalar00
SSSPMoMo_ONCV_PBE-1.0.oncvpsp.upfFPBENCscalar-15.25
SSSP NN.pbe-n-radius_5.UPFTPBEUSPPscalar39267
SSSPNana_pbe_v1.5.uspp.F.UPFFPBE (SLA PW PBX PBC) USscalar00
SSSPNbNb.pbe-spn-kjpaw_psl.0.3.0.UPFTPBE (SLA PW PBX PBC)PAWscalar42364
SSSPNdNd.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPNeNe_ONCV_PBE-1.0.oncvpsp.upfFPBENCscalar-7.57
SSSPNini_pbe_v1.4.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSP OO.pbe-n-kjpaw_psl.0.1.UPFTPBE (SLA PW PBX PBC)PAWscalar47187
SSSPOsOs_pbe_v1.2.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSP PP.pbe-n-rrkjus_psl.1.0.0.UPFTPBEUSPPscalar34171
SSSPPbPb.pbe-dn-kjpaw_psl.0.2.2.UPFTPBE (SLA PW PBX PBC)PAWscalar47189
SSSPPdPd_ONCV_PBE-1.0.oncvpsp.upfFPBENCscalar-14.09
SSSPPmPm.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC) PAWscalar--
SSSPPoPo.pbe-dn-rrkjus_psl.1.0.0.UPFTPBEUSPPscalar47455
SSSPPrPr.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPPtpt_pbe_v1.4.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSPRbRb_ONCV_PBE-1.0.oncvpsp.upfFPBENCscalar-23.07
SSSPReRe_pbe_v1.2.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSPRhRh_ONCV_PBE-1.0.oncvpsp.upfFPBENCscalar-14.41
SSSPRnRn.pbe-dn-kjpaw_psl.1.0.0.UPFTPBE (SLA PW PBX PBC)PAWscalar49213
SSSPRuRu_ONCV_PBE-1.0.oncvpsp.upfFPBENCscalar-14.57
SSSPSs_pbe_v1.4.uspp.F.UPFTPBE (SLA PW PBX PBC) USscalar00
SSSPSbsb_pbe_v1.4.uspp.F.UPFTPBE (SLA PW PBX PBC) USscalar00
SSSPScSc_ONCV_PBE-1.0.oncvpsp.upfFPBENCscalar-16.61
SSSPSeSe_pbe_v1.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSPSiSi.pbe-n-rrkjus_psl.1.0.0.UPFTPBEUSPPscalar44175
SSSPSmSm.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPSnSn_pbe_v1.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSPSrSr_pbe_v1.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSPTaTa_pbe_v1.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSPTbTb.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPTcTc_ONCV_PBE-1.0.oncvpsp.upfFPBENCscalar-14.91
SSSPTeTe_pbe_v1.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSPTiti_pbe_v1.4.uspp.F.UPFTPBE (SLA PW PBX PBC) USscalar00
SSSPTlTl_pbe_v1.2.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSPTmTm.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPVv_pbe_v1.4.uspp.F.UPFTPBE (SLA PW PBX PBC) USscalar00
SSSPWW_pbe_v1.2.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSPXeXe_ONCV_PBE-1.1.oncvpsp.upfFPBENCscalar-11.05
SSSPYY_pbe_v1.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00
SSSPYbYb.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPZnZn_pbe_v1.uspp.F.UPFFPBE (SLA PW PBE PBE)USscalar00
SSSPZrZr_pbe_v1.uspp.F.UPFTPBE (SLA PW PBE PBE)USscalar00


LibraryElementFilenameNonlinear core correctionFunctionalPseudopotential typeRelativisticWavefunction cutoff (Ry)Charge density cutoff (Ry)
SSSPAgAg_ONCV_PBE-1.0.oncvpsp.upfFPBENCscalar-13.97
SSSPAlAl.pbe-n-kjpaw_psl.1.0.0.UPFTPBE PAWscalar29143
SSSPArAr_ONCV_PBE-1.1.oncvpsp.upfFPBE (SLA PW PBX PBC)NCscalar-9.37
SSSPAsAs.pbe-n-rrkjus_psl.0.2.UPFTPBEUSPPscalar20103
SSSPAuAu_ONCV_PBE-1.0.oncvpsp.upfFPBE (SLA PW PBX PBC)NCscalar-12.77
SSSPBB_pbe_v1.01.uspp.F.UPFTPBE USnon00
SSSPBaBa.pbe-spn-kjpaw_psl.1.0.0.UPFTPBE (SLA PW PBX PBC)PAWscalar37176
SSSPBeBe_ONCV_PBE-1.0.oncvpsp.upfFPBE (SLA PW PBX PBC)NCscalar-13.57
SSSPBiBi_pbe_v1.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSPBrbr_pbe_v1.4.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSP CC.pbe-n-kjpaw_psl.1.0.0.UPFTPBE (SLA PW PBX PBC)PAWscalar40326
SSSPCaCa_pbe_v1.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSPCdCd.pbe-dn-rrkjus_psl.0.3.1.UPFTPBE (SLA PW PBX PBC)USPPscalar37179
SSSPCeCe.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPClCl.pbe-n-rrkjus_psl.1.0.0.UPFTPBE USPPscalar45223
SSSPCoCo_pbe_v1.2.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSPCrcr_pbe_v1.5.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSPCsCs_pbe_v1.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSPCuCu_ONCV_PBE-1.0.oncvpsp.upfFPBE (SLA PW PBX PBC)NCscalar-13.39
SSSPDyDy.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPErEr.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPEuEu.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPFF.oncvpsp.upfTPBE (SLA PW PBX PBC)NCscalar-8.31
SSSPFeFe.pbe-spn-kjpaw_psl.0.2.1.UPFTPBE (SLA PW PBX PBC)PAWscalar64782
SSSPGaGa.pbe-dn-kjpaw_psl.1.0.0.UPFTPBE PAWscalar60244
SSSPGdGd.GGA-PBE-paw-v1.0.UPFTPBE PAWscalar--
SSSPGege_pbe_v1.4.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSP HH_ONCV_PBE-1.0.oncvpsp.upfFPBE NCscalar-11.65
SSSPHeHe_ONCV_PBE-1.0.oncvpsp.upfFPBE (SLA PW PBX PBC)NCscalar-7.21
SSSPHfHf-sp.oncvpsp.upfTPBE (SLA PW PBX PBC)NCscalar-16.55
SSSPHgHg_ONCV_PBE-1.0.oncvpsp.upfFPBE NCscalar-12.61
SSSPHoHo.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSP II.pbe-n-kjpaw_psl.0.2.UPFTPBE (SLA PW PBX PBC)PAWscalar24109
SSSPInIn.pbe-dn-rrkjus_psl.0.2.2.UPFTPBE (SLA PW PBX PBC)USPPscalar48190
SSSPIrIr_pbe_v1.2.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSP KK.pbe-spn-kjpaw_psl.1.0.0.UPFTPBE PAWscalar41277
SSSPKrKr_ONCV_PBE-1.0.oncvpsp.upfFPBE NCscalar-10.05
SSSPLaLa.GGA-PBE-paw-v1.0.UPFTPBE PAWscalar--
SSSPLili_pbe_v1.4.uspp.F.UPFFPBE USnon00
SSSPLuLu.GGA-PBE-paw-v1.0.UPFTPBE PAWscalar--
SSSPMgmg_pbe_v1.4.uspp.F.UPFFPBE USscalar00
SSSPMnmn_pbe_v1.5.uspp.F.UPFTPBE USscalar00
SSSPMoMo_ONCV_PBE-1.0.oncvpsp.upfFPBE NCscalar-15.25
SSSP NN.oncvpsp.upfTPBE NCscalar-10.57
SSSPNaNa_ONCV_PBE-1.0.oncvpsp.upfFPBE NCscalar-19.91
SSSPNbNb.pbe-spn-kjpaw_psl.0.3.0.UPFTPBE PAWscalar42364
SSSPNdNd.GGA-PBE-paw-v1.0.UPFTPBE PAWscalar--
SSSPNeNe_ONCV_PBE-1.0.oncvpsp.upfFPBE NCscalar-7.57
SSSPNini_pbe_v1.4.uspp.F.UPFTPBE USscalar00
SSSP OO.pbe-n-kjpaw_psl.0.1.UPFTPBE PAWscalar--
SSSPOsOs_pbe_v1.2.uspp.F.UPFTPBE USscalar00
SSSP PP.pbe-n-rrkjus_psl.1.0.0.UPFTPBE USPPscalar34171
SSSPPbPb.pbe-dn-kjpaw_psl.0.2.2.UPFTPBE PAWscalar47189
SSSPPdPd_ONCV_PBE-1.0.oncvpsp.upfFPBE NCscalar-14.09
SSSPPmPm.GGA-PBE-paw-v1.0.UPFTPBE PAWscalar--
SSSPPoPo.pbe-dn-rrkjus_psl.1.0.0.UPFTPBE USPPscalar47455
SSSPPrPr.GGA-PBE-paw-v1.0.UPFTPBE (PW PBE PBE) PAWscalar--
SSSPPtPt.pbe-spfn-rrkjus_psl.1.0.0.UPFTPBE (PW PBE PBE) USPPscalar77392
SSSPRbRb_ONCV_PBE-1.0.oncvpsp.upfFPBE (SLA PW PBX PBC)NCscalar-23.07
SSSPReRe_pbe_v1.2.uspp.F.UPFTPBE (PW PBE PBE) USscalar00
SSSPRhRh_ONCV_PBE-1.0.oncvpsp.upfFPBE (PW PBE PBE) NCscalar-14.41
SSSPRnRn.pbe-dn-kjpaw_psl.1.0.0.UPFTPBE (SLA PW PBX PBC)PAWscalar49213
SSSPRuRu_ONCV_PBE-1.0.oncvpsp.upfFPBE (PW PBE PBE) NCscalar-14.57
SSSPSs_pbe_v1.4.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSPSbsb_pbe_v1.4.uspp.F.UPFTPBE (PW PBE PBE) USscalar00
SSSPScSc.pbe-spn-kjpaw_psl.0.2.3.UPFTPBE (SLA PW PBX PBC)PAWscalar46477
SSSPSeSe_pbe_v1.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSPSiSi.pbe-n-rrkjus_psl.1.0.0.UPFTPBE (SLA PW PBX PBC)USPPscalar44175
SSSPSmSm.GGA-PBE-paw-v1.0.UPFTPBE (SLA PW PBX PBC)PAWscalar--
SSSPSnSn_pbe_v1.uspp.F.UPFTPBE (PW PBE PBE) USscalar00
SSSPSrSr_pbe_v1.uspp.F.UPFTPBE (PW PBE PBE) USscalar00
SSSPTaTa_pbe_v1.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSPTbTb.GGA-PBE-paw-v1.0.UPFTPBE (PW PBE PBE) PAWscalar--
SSSPTcTc_ONCV_PBE-1.0.oncvpsp.upfFPBE (PW PBE PBE) NCscalar-14.91
SSSPTeTe_pbe_v1.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSPTiti_pbe_v1.4.uspp.F.UPFTPBE (PW PBE PBE) USscalar00
SSSPTlTl_pbe_v1.2.uspp.F.UPFTPBE (PW PBE PBE) USscalar00
SSSPTmTm.GGA-PBE-paw-v1.0.UPFTPBE (PW PBE PBE) PAWscalar--
SSSPVv_pbe_v1.4.uspp.F.UPFTPBE (SLA PW PBX PBC)USscalar00
SSSPWW_pbe_v1.2.uspp.F.UPFTPBE (PW PBE PBE) USscalar00
SSSPXeXe_ONCV_PBE-1.1.oncvpsp.upfFPBE (SLA PW PBX PBC)NCscalar-11.05
SSSPYY_pbe_v1.uspp.F.UPFTPBE (PW PBE PBE) USscalar00
SSSPYbYb.GGA-PBE-paw-v1.0.UPFTPBE (PW PBE PBE) PAWscalar--
SSSPZnZn_pbe_v1.uspp.F.UPFFPBE (PW PBE PBE) USscalar00
SSSPZrZr_pbe_v1.uspp.F.UPFTPBE (PW PBE PBE) USscalar00


This page has been created by SimPL. Last update: February 12 2019