Re: [QE-users] compilation errors @ QE 6.8 version

Dear Venkatesh, I am sorry, but I am not able to tell you more. Your make.inc is still messed up, possibly because you "sed"ed after "./configure". ---Sender--- Takahiro Chiba 1st-year student at grad. school of chem. sci. and eng., Hokkaido Univ. Expected graduation date: Mar. 2023 takahiro_ch..

[QE-users] No plane waves found: running on too many processors?

I was vc-relaxing a bulk structure of a Rare Earth element "Gd" and it was taking so long for *48 processors*. Now when i tried to run *pw.x* on *240 processors* there occurred an error as follows " from n_plane_waves : error # 1 No plane waves found: running on too many processors?

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] [QE-GPU] OpenMP is not working with my compilation

Dear Spiga, Thank you for the reply. I will ask admin how to do that. ---Sender--- Takahiro Chiba 1st-year student at grad. school of chem. sci. and eng., Hokkaido Univ. Expected graduation date: Mar. 2023 takahiro_ch...@eis.hokudai.ac.jp - 2021年8月3日(火) 17:55 Filippo Spiga : > > Dear Takahir

Re: [QE-users] Atomic velocities units

It is a trivial fix, but I'm away from my pc for a couple of weeks. It is fixed in my gitlab fork https://gitlab.com/paulatz/q-e/-/commit/2c1e1d3d8b5c47639ba1af3842d187d5903115c5 -- Lorenzo Paulatto On Mon, Aug 2, 2021, 17:18 valeria arteaga muñiz wrote: > Thank you both for your replies. > O

[QE-users] (no subject)

Dear QE community, I have difficulty when calculating the band structure for Co3O4. I used the conventional unit cell and optimized the structure. I performed a band structure calculation and I got a small bandgap (about 0.6 eV). This makes sense because Co3O4 is a semi-conductor. Then I performe

[QE-users] Problem running relax and vc-relax after soft mode phase transition theory

Dear Users, I am trying to recreate the phase transition of Fe4N P2/m at 10GPa. I am trying to run the following .in file to get the new atomic positions: &CONTROL calculation = 'relax' etot_conv_thr = 5.00d-05 forc_conv_thr = 1.00d-04 outdir = './out/' pseudo_dir =

[QE-users] Can not compile on MAC

Hi guys, I have a problem compiling QE on my mac computer. Here it is Darwin MacBook-Air.local 20.6.0 Darwin Kernel Version 20.6.0: Wed Jun 23 00:26:31 PDT 2021; root:xnu-7195.141.2~5/RELEASE_X86_64 x86_64 ./configure runs just fine, here is the output The following libraries have been found:

Re: [QE-users] compilation errors @ QE 6.8 version

Dear Takahiro Chiba, Thanks for your email. I have removed the libxc path. But as my MKL doesn't have a fftw library, I have to use fftw libraries from my local fftw_folder. Although, it seems that the errors before are eliminated, another error came out after the compilation as shown below. I ha

[QE-users] Forces are oscillating for P

Dear QE Users, I am trying to run phosphorus with QE_6.4 but the forces are oscillating between two values as shown below: scf.in.out: Total force = 0.008737 Total SCF correction = 0.02 scf.in.out: Total force = 0.014135 Total SCF correction = 0.02 scf.in.out: T

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] [QE-GPU] OpenMP is not working with my compilation

Dear Takahiro, if the cluster supports containers, you could try to deploy the Quantum ESPRESSO on the NVIDIA GPU Cloud (NCG). See here: https://ngc.nvidia.com/catalog/containers/hpc:quantum_espresso (latest version uploaded is v6.7) Make sure you run the calculation *only* on the socket where th