Re: [QE-users] Energy of isolated atom of CaO

Dear Pooja I am not expert but I am suggesting to add this line electron_maxstep = 500 *Under * Try and see if it works 500 is just from my mind you can put any number. Because the default is 100. Thanks Malathe On Sat, 27 Jun 2020, 1:56 pm Pooja Vyas, wrote: > I tried the way you suggested,

[QE-users] Question about adsorption energy

Dear All, How can I find the mean absolute deviation (MAD), the mean absolute percentage deviation (MAPD) and the maximal deviation (MAX) in quantum espresso for adsorption energy values. This paper is a reference : Molecular adsorption at Pt(111). How accurate are DFT functionals? Thanks

[QE-users] (no subject)

Greetings: How can I get the standard deviation of the total energy for my scf calculations ? is it reported in the output file? Thanks Malathe Khalifa Univeristy ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users

[QE-users] Question about vdW - BEEF function

Dear All, Can someone please explain to me why it is not possible to use vdW-BEEF function with nspin=2 ? it works only with nspin=1 taking into consideration that my system (CoP) is paramagnetic so putting nspin=1 is not correct. Thanks Malathe ___

[QE-users] surface energy calculations

Greetings I would like to calculate the surface energy for slabs I am following the attached paper for the surface energy formula What does it mean by " n is the number of the bulk MoP unit in this slab" ? do they mean the number of layers or the number of atoms in the slab ? Thanks Malathe

Re: [QE-users] (no subject)

: > > > On Sun, 17 May 2020 at 22:19, Malathe Khalil > wrote: > >> Dear QE users >> What is the difference between the total energy generated by relax >> calculations and scf calculations? >> > A structural relaxation is a scf calculation. Perhaps you mean a fixed >

[QE-users] (no subject)

Dear QE users What is the difference between the total energy generated by relax calculations and scf calculations? When I do relax calculations do I need to do scf calculations also? Thanks Malathe ___ Quantum ESPRESSO is supported by MaX

[QE-users] (no subject)

Greetings Does anyone know how to excute vdw-BEEF function? Thanks Malathe Khalifa University ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org

[QE-users] (no subject)

Greetings I received the error below [48:c040.cm.cluster] unexpected disconnect completion event from [26:c050.cm.cluster] INTERNAL ERROR: invalid error code (Ring Index out of range) in MPIR_Alltoall_intra:204 Fatal error in PMPI_Alltoall: Other MPI error, error stack:

[QE-users] (no subject)

Greetings : I am trying to use this function "BEEF-vdW" I am following the link below for instructions https://github.com/vossjo/ase-espresso/wiki

[QE-users] (no subject)

Greetings I am trying to optimize CoP (B31) orthorhombic unit cell with the following specifications : https://materialsproject.org/materials/mp-22270/ Hermann Mauguin Pnma [62] Point Group mmm Hall -P 2ac 2n I checked this link but I didn't find the