[QE-users] Errors of phonon calculations with DFT-D3

', amass(1)=15.999, amass(2)=12.0100, amass(3)=63.5460, outdir='./' nat_todo=2, / 0.0 0.0 0.0 1 2 CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = '/home/jibiaoli/pseudo/PAW' , prefix = 'top

Re: [QE-users] 'q not allowed' error in phonon dispersioncalculations

, China input 1: C_hc.vc.inp calculation = 'vc-relax' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = '/home/jibiaoli/pseudo/' , prefix = 'C_hc' , disk_io = 'high

Re: [QE-users] 'q not allowed' error in phonon dispersioncalculations

Dear Prof. Paolo Giannozzi, I am new to phonon calculations. What should I do to remove the error ? Should I specify additional keywords in inputs? Best Jibiao Li Yangtze Normal University, China -- Original -- From: "p.giannozzi"; Date: Fri, Dec 28, 2018

[QE-users] 'q not allowed' error in phonon calculations

? What's wrong with my inputs? Best Jibiao Li Yangtze Normal University, China input 1: C_hc.vc.inp calculation = 'vc-relax' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = '/home/jibiaoli/pseudo

[QE-users] 'q not allowed' error in phonon dispersion calculations

Li Yangtze Normal University, China input 1: Se_bcd.vc.inp calculation = 'vc-relax' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = '/home/jibiaoli/pseudo/' , nstep = 100

[QE-users] 'q not allowed' error in phonon dispersion calculations

? Best Jibiao Li Yangtze Normal University, China input 1: Se_bcd.vc.inp calculation = 'vc-relax' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = '/home/jibiaoli/pseudo/' , nstep = 100

[QE-users] Unit Cell goes larger and larger in variable cell geometry optimization

Normal University, China calculation = 'vc-relax' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = '/home/jibiaoli/pseudo/' , prefix = 'Se_hc' , disk_io = 'high

[QE-users] q2r error: q not allowed in phonon dispersion calculations

ow. Could you please give me a clear solution? INPUT 1: Se_bcd.vc.inp calculation = 'vc-relax' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = '/home/jibiaoli/pseudo/' ,

[QE-users] Graphene component is missing in band structure calculations of BN-graphene bilayer

forward to receiving your answers. Best Jibiao Li Yangtze Normal University, Chongqing,China bilayer.pw.inp: calculation = 'relax' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = '/home/jibiaoli/pseudo

[QE-users] Wrong 1pi orbitals from QE calculations

, ny = 81 , / calculation = 'relax' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = '/home/jibiaoli/pseudo/' , prefix = 'CO' , disk_io = 'high

Re: [QE-users] Addition of an electron.

Hi all I want to know the answer too. How should I study ions with controlled charges? Best Jibiao Li Yangtze Normal University, China -- Original -- From: "Andrey Chibisov"; Date: Thu, Sep 6, 2018 07:32 PM To: "Quantum Espresso users Forum"; Subject:

[QE-users] Applying ESM with field makes no difference

calculation = 'relax' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = '/home/jibiaoli/pseudo/' , prefix = 'HbHb' , disk_io = 'high' , / ibrav = 6

[QE-users] Applying ESM with field makes no difference

= 'relax' , restart_mode = 'from_scratch' , outdir = './' , pseudo_dir = '/home/jibiaoli/pseudo/' , prefix = 'HbHb' , disk_io = 'high' , / ibrav = 6, celldm(1

[QE-users] Error in routine postproc (17) :reading inputpp namelist

Hi, All I encountered the error below when performing calcualtions using pp.x. Any idea to resolve this issue? Program POST-PROC v.5.1rc1 starts on 5Jul2018 at 15:54:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please

[QE-users] Inconsistent energy difference between NEB and seperated geometry optimziation

Hi all, Recently I performed geometry optimizations for two adsroption structures which I used as initial and final images for the subsequent NEB calculations. However, I found that the energy difference obtaned from the seperated geometry optimizations is different from the energy difference

[QE-users] Inconsistent energy difference between NEB and seperated geometry optimziation

Hi all, Recently I performed geometry optimizations for two adsroption structures which I used as initial and final images for the subsequent NEB calculations. However, I found that the energy difference obtaned from the seperated geometry optimizations is different from the energy difference

[QE-users] Question | References on Lowdin charge

Dear QE community, I am a use of QE code. I am looking for some references on how calculations of Lowdin charge are implemented in QE, but find none of them. Could you please provide some clues ? I look forward to receiving your response Best Jibiao Li Yangtze Normal University,

[Pw_forum] Different Errors of Raman calculations for ZnO and ZnS

Dear All, I am using NCPP available online to calculate Raman spectra for ZnS and ZnO, but the two different errors appeared respectively for the two crystals. Are they highly dependent on crystal structure? How should I modify the inputs and make them working ? Can anyone provide me a

[Pw_forum] Error from Raman calculation by QE 6.1

Dear All, I am new to Raman calcualtions and need your help. By using NCPP available online, I try to calculate Raman spectra for ZnS, but the following error appeared. Is it possible to modify the input to get the Raman spectra? How?

[Pw_forum] Strange error out of scf calculation

Dear All, I try to do a scf calculation using pw.x, but got a strange error (below) that puzzled me the whole afternoon. Could anyone point out what wrong with the input file? Thanks a lot. %% task # 0

[Pw_forum] Is it possible to calculated IR and Raman spectra for molecules adsorbed on metal surfaces

Dear All, I learned from the maillist that pure metallic systems do not have IR and Raman active modes, thereby it's meaningless to calculated IR and Raman spectra for those systems. However, I am very much interested in molecules adsorbed on metal surfaces, is it possible to get IR and Raman

[Pw_forum] What's the meaning of the output file produced by projwfc.x

Dear All, My colleague performed calcualtions of wavefunction projection using projwfc.x, but we don't understand the meaning of the data in the output file. I find no answers on the existing mail list. Could anyone tell me What's the meaning of the 3rd conlumn of the bule array? Best Jibiao

[Pw_forum] Unexpected error in NEB calculation

Dear All, NEB calculations in QE never work for me. This time I encountered a run error in NEB calcualtion. The error message is shown below. Do you have any idea to remove this error? -- iteration 11 -- tcpu = 64921.1

[Pw_forum] Phonon calculations failed to converge

Dear all, I try to calculate phonons at gamma for a fully relaxed structure(CO/Fe(100)), but the calculation failed to converge in 100 interations. Any suggestions to get better results? Thank you very much! Calculation of q =0.000 0.000 0.000 ... There are 58

[Pw_forum] Why the POSITION card ignored in my NEB calculation

Dear QE users, I learn to use neb.x to calculate minimum energy path for CO on Fe(100), but the run ignored BEGIN_POSITIONS and stopped with the following error message. Please tell me what should I do to remove this error. Best Jibiao Li Yangtze Normal University, China Waiting