[QE-users] How to calculate water molecule energy at large cell size?

Hello, My question is how to calculate scf energy of water molecule in large cell size of 12 angstrom. The energy cutoff is at 160 ry. The dft method I used is scan. Mixing_beta=0.1 and diagonalization = 'cg’. When the cell size is beyond 16 bohr the program reported ‘too many bands are not

Re: [QE-users] hai,

You are thinking to the so-called "conventional" (simple cubic) cell, but QE uses the "primitive" (smallest) cell Paolo On Thu, Mar 14, 2019 at 7:17 PM yasmin kani wrote: > I can't understand the concept ibrav used in QE. because ibrav=2 defines > fcc lattice. In fcc there are four atoms per

Re: [QE-users] Problem with generating q-points for lambda

I don't think weights are different; one set is normalized, one set is not, but weights are automatically normalized inside the code Paolo On Thu, Mar 14, 2019 at 7:14 PM Arena Konta wrote: > Dear Professors Paolo and and Hari, > > I appreciate your both help. However, I am still a little bit

Re: [QE-users] SCF job Crashed

On Thu, Mar 14, 2019 at 11:32 AM Ubaid Mohd wrote: But sir in some case it works. > and in some it doesn't. So, what should I do for the this type of problems > provide input lattice vectors with more significant digits, or (better) use "ibrav" to set the correct lattice; provide input atomic

Re: [QE-users] Problem with generating q-points for lambda

Hi, I think, you are on the correct way, but you are taking double points on every k-points (if you add all it is 128 but it should be 4x4x4 = 64). So, take half on each. This can be understood by considering the Gamma (0.0 0.0 0.0) point only, there should be only one Gamma point, no? Best,

[QE-users] hai,

I can't understand the concept ibrav used in QE. because ibrav=2 defines fcc lattice. In fcc there are four atoms per unit cell but we give nat=2. why? ___ users mailing list users@lists.quantum-espresso.org

Re: [QE-users] Problem with generating q-points for lambda

Dear Professors Paolo and and Hari,   I appreciate your both help. However, I am still a little bit confused which weights should I chose for lambda.x file. For example:   bravais-lattice index =    7 lattice parameter (alat)  =   7.9506  a.u. unit-cell volume  = 

Re: [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff

Hi, Thanks. I will download the modified files, recompile, and test again. Best, Message: 2 > Date: Wed, 13 Mar 2019 20:42:05 +0100 > From: Paolo Giannozzi > To: Quantum Espresso users Forum > Subject: Re: [QE-users] ?Re: pw_readschema_file failed retrieving > input info from xml

Re: [QE-users] SCF job Crashed

But sir in some case it works. So, what should I do for the this type of problems because same calculation is running without any error on my PC and it crashing on clustures. *Mohammad Ubaid* *PhD Research Scholar* *Department of Physics* *Jamia Millia Islamia University* *New Delhi - 110025*

Re: [QE-users] SCF job Crashed

It's a frequently reported problem, due to the usage of "ibrav=0" with lattice vectors or atomic positions not exactly symmetric. ibrav=0 should not be used for systems having some symmetry. Paolo On Thu, Mar 14, 2019 at 5:58 AM Ubaid Mohd wrote: > Dear all QE users, > I am doing charge

Re: [QE-users] running error (cannot read atomic specie from: ATOMIC_POSITIONS angstrom)

Actually this is no longer needed: brackets can be there but their presence is not required Paolo On Thu, Mar 14, 2019 at 6:35 AM Stefano Baroni wrote: > “angstrom” should be enclosed in curly brackets, as in “{angstrom}” > SB > ___ > Stefano Baroni, Trieste -- http://stefano.baroni.me > > >

Re: [QE-users] running error (cannot read atomic specie from: ATOMIC_POSITIONS angstrom)

On Thu, Mar 14, 2019 at 4:56 AM Haider Abbas wrote: > > Error in routine card_atomic_species (5010): > cannot read atomic specie from: ATOMIC_POSITIONS angstrom > you should have "ntyp" atomic species in the ATOMIC_SPECIES card, but you have less than that Paolo -- Paolo Giannozzi,