Re: [QE-users] Variation in ph.x results for QE 6.5 and QE 6.4

Apparently the largest discrepancies come from low-energy modes, in particular zero-frequency acoustic modes (those with "negative" frequencies that become zero when acoustic sum rule is applied). Even minor changes in the way exchange-correlation is computed may lead to surprisingly large but unph

Re: [QE-users] 2 questions on QE v6.6

On Mon, Sep 14, 2020 at 1:07 AM Kefan Chen wrote: > I noticed that QE v6.6 supports stress calculation for noncolinear cases. > Does it mean that I can run GGA noncolinear system relaxation? > you can, but it might be slow I cannot create executables for v6.6. All compiling processes went

[QE-users] 2 questions on QE v6.6

Hi there, 1st question: I noticed that QE v6.6 supports stress calculation for noncolinear cases. Does it mean that I can run GGA noncolinear system relaxation? 2nd question: I've tried to compile v6.6 on my computers were v6.5 is running. I found that I cannot create executables for v6.6. All co

[QE-users] Finding Extremal Areas in Fermi Surface

Hi Everyone! I've recently ran a few of my first fermi surface calculations for the crystal La(SiIr)2, but in order to compare it to experimental data (landau oscillations of the physical crystal), I need to find regions where dS/dn is zero, where n is the k-space vector of the magnetic field and

[QE-users] Variation in ph.x results for QE 6.5 and QE 6.4

Dear all, I intend to calculate the vibrational modes of gas phase HCOOH (formic acid) molecule. The "ph.x" vibrational frequencies (in cm-1) of the system for the two versions of quantum espresso (6.5 and 6.4 : with same compilers) are: (QE 6.5) (QE 6.4) 1 -207.65

Re: [QE-users] problem with number of atoms in pw.x

On Sat, Sep 12, 2020 at 12:43 PM Marcelo Albuquerque wrote: Would it be possible to run dist.x along with the input file to find out > which atom(s) is(are) positioned incorrectly? > not sure what you mean: dist.x reads the input file of pw.x. Have a look at PW/src/run_pwscf.f90 if you want to c

[QE-users] Error in routine pw_readfile

Dear QE users; I am trying to calculate efg and nmr for the following example. last Unfortunately, even though I reinstalled Quantum Espresso and reduced the version to 6.1, I still get the old error. I have attached the SCF and EFG input files below. Thanks in advance for any help. -

Re: [QE-users] DFT-1/2 method

Hello Try to copy the PP_PSWFC from the original file 'Si.pbe-nl-rrkjus_psl.1.0.0.UPF' replacing the all 0s one contained in Si.PBE.0.25.UPF. Other thing you can do is to replace the pseudo file name in data-file-schema.xml before running projwfc.x. Hope it helps Greetings – Pietro Sen

Re: [QE-users] DFT-1/2 method

Dear Giuseppe, A pseudopotential from PSlibrary is applied: = &input title='Si', zed=14.0, config='[Ne] 3s2 3p2 3d-1', iswitch=4 dft='PBE' rel = 1, / &test file_pseudo='Si.pbe-nl-rrkjus_psl.1.0.0.UPF', file_pseudopw='Si.P

Re: [QE-users] DFT-1/2 method

Dear Mohammad You are likely using a pseudopotential which does not include atomic pseudo-wavefunctions in the UPF file; maybe, as often reported, one of the ONCVPS contained in the sg15 database. Thus projwfc.x cannot find atomic wavefunctions suitable for performing projections of Kohn-S

Re: [QE-users] Calculating U parameter for Ni in LiNiO2 using hp.x

Dear Mohammad, 1.In the SCF input for the supercell you have: conv_thr = 1.0d-20 This is extremely low! Try some value in-between 1.0d-10 and 1.d-15. 2.In the HP input for the supercell you have: ethr_nscf = 1.D-14 This is also extremely low! Try the default value of 1.0d-11. If you still

[QE-users] DFT-1/2 method

Dear all, I am trying to run pdos for Si based on the dft-1/2 method implemented by Leonardo Matheus Marion Jorge. However, the following warning in the scf run is appeared: == Program PWSCF v.6.6 starts on 13Sep2020 at 11:33:39 This program is part of t