Re: [QE-users] Compiling qe git version with parallel_studio_xe/2020.0.088 will still invoke mpif90.

Ye Luo 于2020年6月4日周四 上午11:25写道： > > mpif90 from intel MPI invokes gfortran. > You should use mpiifort instead. > $ ./configure --with-scalapack=intel MPIF90=mpiifort > assuming mpiifort exists on your path. Thanks a lot, it does the trick. HY > Ye > === > Ye Luo, Ph.D. >

Re: [QE-users] Compiling qe git version with parallel_studio_xe/2020.0.088 will still invoke mpif90.

mpif90 from intel MPI invokes gfortran. You should use mpiifort instead. $ ./configure --with-scalapack=intel MPIF90=mpiifort assuming mpiifort exists on your path. Ye === Ye Luo, Ph.D. Computational Science Division & Leadership Computing Facility Argonne National Laboratory On

[QE-users] Compiling qe git version with parallel_studio_xe/2020.0.088 will still invoke mpif90.

Hi, See my following steps on compiling the latest qe git verson with parallel_studio_xe/2020.0.088: $ module load parallel_studio_xe/2020.0.088 $ ./configure --with-scalapack=intel checking build system type... x86_64-pc-linux-gnu checking ARCH... x86_64 checking setting AR... ... ar checking

Re: [QE-users] Error when computing the band structure

Dear Mr. Song, I think this problem is related to the number of tasks and nodes, *You can try to reduce the number of nodes from 8 to become 4 nodes*, and then let me know if the problem has been solved or not. Regards, Mostaf Marzouk On Thu, Jun 4, 2020 at 3:26 AM Kenan Song wrote: > Dear

[QE-users] The differences between the MaX and normal versions of qe.

Hi, I noted there are some versions of qe tagged with suffix MaX, say, the following ones: $ git tag | grep -i max qe-6.3MaX qe-6.5MaX So, I want to know the differences between the MaX and normal versions of qe. Any hints will be highly appreciated. Regards. -- Hongyi Zhao

[QE-users] Error when computing the band structure

Dear All, I tried to compute the band structure but received error information. Here is my input file. prefix='Bulk_Co3Sn2S2', outdir='./', filband='band.dat' no_overlap=.true. / Here is the error file. %%

[QE-users] Dipole moment correction on adsorcion energy calculations

Dear Quantum Espresso community: My system consists of an interface of a perovskite and an organic molecule. This system has 20 Angstrom of vacuum space and the slab is ubicated at the middle of the supercell. I read the tutorial provided from Christoph Wolf (

[QE-users] Relax Calculations

Hello All, I want to do relax calculations for FeS. I am trying from the last three days but in the output, I am not getting anything. Also, I tried by putting K_points(gamma) and in the cell sections 'do_cellfree=xyz', after completing 100 iterations in this case output stops after completing 100

[QE-users] sumpdos.x error when summing projwfc.x output files with spin orbit coupling

Hi All, I have calculated the projected density of states using projwfc.x with spin orbit coupling turned on and this had run perfectly but when I try to sum the projections of any of the atomic species, such as with the command sumpdos.x filpdos.pdos_atm#*\(As\)* > As.pdos.dat I get the

Re: [QE-users] Error in routine latgen (13): wrong celldm(3)

Dear Paolo, this is the result of grep -r bravais * in my outdir: LTS_mono.save/data-file-schema.xml: LTS_mono.save/data-file-schema.xml: LTS_mono.xml: LTS_mono.xml: In my output file of pw.x I have bravais-lattice index = -13 Thanks a lot and best regards, Mauro.

[QE-users] [QE-user] Speeding up QE calculations

Hey everyone, I want to simulate my system consist of more than 200-300 atoms and will require performing VC relax, relax, etc, all types of calculation. I am using a cluster with 8 core CPU, 42 GB RAM (RAM can be increased but CPU cores cannot) and no GPU. I tried GPU acceleration but for some

[QE-users] Pseudopotential for Heusler alloy:-Reg

Dear Friends, I would like to study full heusler alloy for CU2MnAl using common available pseudopotential (X.pbesol-dn-kjpaw_psl.0.2.UPF) for all three elements. Is this pseudopotential is correct one to study electronic struture, Magnetic, and transport properties of this

Re: [QE-users] k-points and path for Band structure calculation

Giovanni Pizzi 于2020年6月3日周三 下午5:06写道： > > Dear Chaman, > > 1. Yes. Actually, the band paths are just conventions, and try to pass > through all points and lines that have some symmetry. > So, the “suggested” band paths depend a lot on the lattice (and actually > also, in some cases, on the

Re: [QE-users] k-points and path for Band structure calculation

Dear Chaman, 1. Yes. Actually, the band paths are just conventions, and try to pass through all points and lines that have some symmetry. So, the “suggested” band paths depend a lot on the lattice (and actually also, in some cases, on the space group, if you want to cover all inequivalent

Re: [QE-users] Error in routine latgen (13): wrong celldm(3)

On Tue, Jun 2, 2020 at 8:08 PM Mauro Sgroi wrote: Part of the pw.x output file: > bravais-lattice index = -13 > > Part of the ph.x output: > bravais-lattice index = 13 > ... and this is the origin of the problem. Note however that the lattice vectors are