[QE-users] Errors of phonon calcualtions with Grimme's DFT-D3

Dear All, I try to perform phonon calculations in the develop version of QE, but I got an error message below ... ... Alpha used in Ewald sum = 2.8000 Reading Grimme-D3 Hessian from file: ./atop.hess forrtl: severe (24): end-of-file during read, unit 1, file

[QE-users] Error of phonon calcualtions with Grimme's DFT-D3

Dear All, I try to perform phonon calculations in the develop version of QE, but I got an error message below ... ... Alpha used in Ewald sum = 2.8000 Reading Grimme-D3 Hessian from file: ./atop.hess forrtl: severe (24): end-of-file during read, unit 1, file

[QE-users] Problem of Phonon calculations with Grimme's DFT-D3

Dear All, As I try to perform such calcuations in QE 6.8, I got error message "Error in routine phq_readin (1): The phonon code with Grimme's DFT-D3 is notyet available". Phonon calculations with Grimme's DFT-D3 are indispensible in my recent calculations. Any suggestion? Has the method

Re: [QE-users] r2SCAN

Hi, Dr. BOUAFIA You need to use libxc by specifying input_dft in your input file. Regards Jibiao Li Department of Materials Science and Engineering Yangtze Normal University Juxian Avenue 16, Fuling, Chongqing, China 408100 Scopus Research ID: 54944118000 Web of Science Research

[QE-users] TPSS pseudo files for metals are highly required

Dear ALL, I haveTPSS pseudo files (by Xiaofei Wang) for O and H atoms on my computer, but those for metals such as Pt are unfortrunately lacking.I want to use TPSSpseudopotential filesfor metals such as Pt. Where can I find them? Would anyone generously provide a copy ? Email:

[QE-users] SCAN pseudopotential files are highly required

Dear ALL, One the QE website (Yi Yao's homepage), the SCAN pseudopotential files are only limited to some elements. I want to useSCAN pseudopotential filesfor metals such as Pt. Where can I find them? Would anyone generously provide a copy ofSCAN pseudopotential files for transition metals

Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF

ozzi wrote: In the UPF files, check whether pseudo_type="SL" but there is no PP_SEMILOCAL field. If so, change pseudo_type="NC" Paolo On 10/05/2023 08:42, Jibiao Li via users wrote: Dear ALL, I converted pseudo from fhi to upf format. However when I use converted upf files to

[QE-users] Error in routine read_pp_semilocal with FHI converted UPF

Dear ALL, I converted pseudo from fhi to upf format. However when I use converted upf files to perform calculations, it gave the error message " Error in routine read_pp_semilocal (1): error reading SL PPs" Would anyone tell me how should I remove this error? upfconv.x -u Pt-GGA.fhi UPF

[QE-users] Convert pseudo from fhi to upf format

Dear ALL,I want to convert pseudo from fhi to upf format. I searched the mailist and it suggested that fhi2upf.x serves the purpose. However, I can not even find upftools in the recent release of QE. How can I compile the code to generate fhi2upf.x? Any other method to convert pseudo from fhi

[QE-users] V_H potential in pp.x

Dear All, From the input description file, I learned that total potential= V_bare + V_H + V_xc. I assume that V_H is the Hatree potential. Am I right? Does it have a different definition? Jibiao Li Department of Materials Science and Engineering Yangtze Normal University Juxian Avenue 16,