August 2021 Archives by thread

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Starting: Sun Aug 1 19:43:22 CEST 2021
Ending: Tue Aug 31 23:15:14 CEST 2021
Messages: 144

• [QE-users] Problem in SOC + magnetic calculations   MEGHA GOYAL
• [QE-users] [SUSPECT ATTACHMENT REMOVED] [QE-GPU] OpenMP is not working with my compilation   Takahiro Chiba
  • [QE-users] [QE-GPU] OpenMP is not working with my compilation   Takahiro Chiba
  • [QE-users] [SUSPECT ATTACHMENT REMOVED] [QE-GPU] OpenMP is not working with my compilation   Paolo Giannozzi
  • [QE-users] [SUSPECT ATTACHMENT REMOVED] [QE-GPU] OpenMP is not working with my compilation   Filippo Spiga
    • [QE-users] [SUSPECT ATTACHMENT REMOVED] [QE-GPU] OpenMP is not working with my compilation   Takahiro Chiba
• [QE-users] pw.x Error for QE6.4   venky ch
• [QE-users] compilation errors @ QE 6.8 version   venky ch
  • [QE-users] compilation errors @ QE 6.8 version   Takahiro Chiba
    • [QE-users] compilation errors @ QE 6.8 version   venky ch
      • [QE-users] compilation errors @ QE 6.8 version   Takahiro Chiba
      • [QE-users] compilation errors @ QE 6.8 version   venky ch
      • [QE-users] compilation errors @ QE 6.8 version   Takahiro Chiba
• [QE-users] Help: Could you please teach me how to improve the accuracy of LDA+U calculation when reading maximally localized Wannier function files?   yfang330
  • [QE-users] Help: Could you please teach me how to improve the accuracy of LDA+U calculation when reading maximally localized Wannier function files?   yfang330
• [QE-users] Electron-phonon with Hubbard U is not supported   Iurii TIMROV
• [QE-users] Atomic velocities units   Paolo Giannozzi
  • [QE-users] Atomic velocities units   valeria arteaga muñiz
    • [QE-users] Atomic velocities units   Lorenzo Paulatto
      • [QE-users] Atomic velocities units   valeria arteaga muñiz
      • [QE-users] Atomic velocities units   Kazume NISHIDATE
      • [QE-users] Atomic velocities units   valeria arteaga muñiz
      • [QE-users] Atomic velocities units   Lorenzo Paulatto
      • [QE-users] Atomic velocities units   Nicola Marzari
  • [QE-users] Atomic velocities units   nisidate nisidate
• [QE-users] Molecular Orbital Isovalue/Grid Value meaning?   Jeremy Richard
• [QE-users] Forces are oscillating for P   Dr. K. C. Bhamu
  • [QE-users] Forces are oscillating for P   Dr. K. C. Bhamu
  • [QE-users] Forces are oscillating for P   Eduardo Menendez
• [QE-users] Can not compile on MAC   Ola Starkolis
• [QE-users] Problem running relax and vc-relax after soft mode phase transition theory   Shahar Zuri
• [QE-users] (no subject)   Guangyao Gao
• [QE-users] No plane waves found: running on too many processors?   SYED ZAIN MEHMOOD
  • [QE-users] No plane waves found: running on too many processors?   Ilya Ryabinkin
• [QE-users] Calculate the phonon with breakdown with "from read_scf : error # 1 Reading PAW becsum"   zhenqing li
• [QE-users] Calculate the phonon of the same structure with different input form   zhenqing li
• [QE-users] Band Structure of Armchair CNT   ALVANH ALEM PIDO
• [QE-users] dft_d3 contributes NaN forces (Yang Liu)   Yang Liu
  • [QE-users] dft_d3 contributes NaN forces (Yang Liu)   Paolo Giannozzi
• [QE-users] [SPAM] uniaxial pressure   526587466 at qq.com
  • [QE-users] [SPAM] uniaxial pressure   526587466 at qq.com
• [QE-users] Difference between the activation energy and migration energy   RAJNEESH CHAURASIYA (P16PH001)
• [QE-users] pslibrary.1.0.0 - Problem generating Pt pbesol kjpaw pseudopotential (PP)   Shuttleworth, Ian
  • [QE-users] pslibrary.1.0.0 - Problem generating Pt pbesol kjpaw pseudopotential (PP)   Lorenzo Paulatto
    • [QE-users] pslibrary.1.0.0 - Problem generating Pt pbesol kjpaw pseudopotential (PP)   Shuttleworth, Ian
      • [QE-users] pslibrary.1.0.0 - Problem generating Pt pbesol kjpaw pseudopotential (PP)   Paolo Giannozzi
• [QE-users] [SUSPECT ATTACHMENT REMOVED] effective charges sum far from zero   Ronald Cohen
  • [QE-users] [SUSPECT ATTACHMENT REMOVED] effective charges sum far from zero   Paolo Giannozzi
    • [QE-users] [SUSPECT ATTACHMENT REMOVED] effective charges sum far from zero   Ronald Cohen
    • [QE-users] [SUSPECT ATTACHMENT REMOVED] effective charges sum far from zero   Ronald Cohen
      • [QE-users] effective charges sum far from zero   Ronald Cohen
• [QE-users] effective charges sum far from zero   Ronald Cohen
• [QE-users] [SPAM] DFT-D plus vdW functional   526587466 at qq.com
• [QE-users] [SPAM] phonon band projection on atom   526587466 at qq.com
  • [QE-users] [SPAM] phonon band projection on atom   Lorenzo Paulatto
  • [QE-users] [SPAM] phonon band projection on atom   Lorenzo Paulatto
• [QE-users] Units, and real/imaginary parts of matrix elements of momentum operator in band.x   weiyd at hit.edu.cn
• [QE-users] Spin-orbit: coupling constant in pwscf   Christoph Wolf
• [QE-users] Reference for BFGS ion dynamics   Dr. K. C. Bhamu
• [QE-users] Absorption spectra for systems with unpaired electrons (Yang Liu)   Yang Liu
  • [QE-users] Absorption spectra for systems with unpaired electrons (Yang Liu)   Yang Liu
• [QE-users] r vectors and dispersion correction   Michalchuk, Adam
  • [QE-users] r vectors and dispersion correction   Paolo Giannozzi
    • [QE-users] r vectors and dispersion correction   Michalchuk, Adam
• [QE-users] Fwd: Absorption spectra for systems with unpaired electrons (Yang Liu)   Matthew Marcus
• [QE-users] Compiling QE6.8 with Intel MPI and MKL   Kondaiah Samudrala
  • [QE-users] Compiling QE6.8 with Intel MPI and MKL   Mohammad Moaddeli
  • [QE-users] Compiling QE6.8 with Intel MPI and MKL   Lorenzo Paulatto
• [QE-users] ld1.x: Generate NCPP for B   Hanfei Li
• [QE-users] Found Rotation Not Compatible With FFT Grid   Truman Ng Yu
  • [QE-users] Found Rotation Not Compatible With FFT Grid   Paolo Giannozzi
• [QE-users] Problem with constraint optimization   Levin Rojas, Natalia
  • [QE-users] Non standard space groups usage with Qunatum Espresso   Michal Husak
    • [QE-users] Non standard space groups usage with Qunatum Espresso   Paolo Giannozzi
  • [QE-users] Problem with constraint optimization   Paolo Giannozzi
• [QE-users] QE6.8: "Slab decomposition and task groups not implemented"   Sebastian Hütter
  • [QE-users] QE6.8: "Slab decomposition and task groups not implemented"   Paolo Giannozzi
    • [QE-users] QE6.8: "Slab decomposition and task groups not implemented"   Sebastian Hütter
      • [QE-users] QE6.8: "Slab decomposition and task groups not implemented"   Paolo Giannozzi
      • [QE-users] QE6.8: "Slab decomposition and task groups not implemented"   Sebastian Hütter
• [QE-users] Total energy of charged slabs   Zhenyao Fang
  • [QE-users] Total energy of charged slabs   Terry Frankcombe
  • [QE-users] [EXT] Total energy of charged slabs   Andreussi, Oliviero
    • [QE-users] [EXT] Total energy of charged slabs   nisidate nisidate
    • [QE-users] [EXT] Total energy of charged slabs   nisidate nisidate
• [QE-users] EPW error>>kgmap   王绍菲
  • [QE-users] EPW error>>kgmap   Paolo Giannozzi
    • [QE-users] EPW error>>kgmap   王绍菲
      • [QE-users] [External Email] Re: EPW error>>kgmap   Hari Paudyal
      • [QE-users] [External Email] Re: EPW error>>kgmap   王绍菲
• [QE-users] Formation energy at finite temperatures   mac254 at centrum.sk
• [QE-users] About wave function binary files from scf calculations   DH HAN
  • [QE-users] About wave function binary files from scf calculations   Paolo Giannozzi
• [QE-users] ​EPW error>>kgmap (???)   Marcelo Albuquerque
  • [QE-users] [External Email] Re: ​EPW error>>kgmap (???)   Hari Paudyal
    • [QE-users] [External Email] Re: ​EPW error>>kgmap (???)   王绍菲
      • [QE-users] [External Email] Re: ​EPW error>>kgmap (???)   王绍菲
• [QE-users] QE6.8 and QE6.8 with Libxc.5.1.5 install and run errors   tanghong992 at outlook.com
  • [QE-users] QE6.8 and QE6.8 with Libxc.5.1.5 install and run errors   Paolo Giannozzi
  • [QE-users] QE6.8 and QE6.8 with Libxc.5.1.5 install and run errors   tanghong992 at outlook.com
    • [QE-users] QE6.8 and QE6.8 with Libxc.5.1.5 install and run errors   Terry Frankcombe
• [QE-users] spin orbit coupling potential   Jacopo Simoni
• [QE-users] QE-NEB-path files   Eleftheria Gkogkosi
  • [QE-users] QE-NEB-path files   Paolo Giannozzi
• [QE-users] metal/organic interface benzene adhesion   Ola Starkolis
• [QE-users] Regarding Relaxing atomic positions with version 6.8   Kondaiah Samudrala
  • [QE-users] Regarding Relaxing atomic positions with version 6.8   박민규
  • [QE-users] Regarding Relaxing atomic positions with version 6.8   Kondaiah Samudrala
    • [QE-users] Regarding Relaxing atomic positions with version 6.8   Paolo Giannozzi
      • [QE-users] Regarding Relaxing atomic positions with version 6.8   Takahiro Chiba
  • [QE-users] Regarding Relaxing atomic positions with version 6.8   Kondaiah Samudrala
    • [QE-users] Regarding Relaxing atomic positions with version 6.8   Vahid Askarpour
    • [QE-users] Regarding Relaxing atomic positions with version 6.8   Paolo Giannozzi
• [QE-users] Query regarding plot for fcc PDC using matdyn.x   Pooja Vyas
  • [QE-users] Query regarding plot for fcc PDC using matdyn.x   Stefano de Gironcoli
• [QE-users] Regarding ILDOS   Satyasiban Dash ph19d005
• [QE-users] normalization of wfcs (wfck2r)   Christoph Wolf
  • [QE-users] normalization of wfcs (wfck2r)   Davide Ceresoli
• [QE-users] pseudopotentials implemented in epsilon.x   patrizio.graziosi at cnr.it
  • [QE-users] pseudopotentials implemented in epsilon.x   Lorenzo Paulatto
  • [QE-users] pseudopotentials implemented in epsilon.x   Giuseppe Mattioli
• [QE-users] Elastic properties of 2D material   Abolore Musari
• [QE-users] QE-epw erro >> Conduction band minimum   王绍菲
  • [QE-users] QE-epw erro >> Conduction band minimum   Paolo Giannozzi
    • [QE-users] [External Email] Re: QE-epw erro >> Conduction band minimum   Hari Paudyal
      • [QE-users] [External Email] Re: QE-epw erro >> Conduction band minimum   王绍菲
• [QE-users] Error in running CP   vrahul at iitk.ac.in
  • [QE-users] Error in running CP   Paolo Giannozzi
    • [QE-users] Error in running CP   vrahul at iitk.ac.in
• [QE-users] Small query about U parameter.   poonamsharma
  • [QE-users] Small query about U parameter.   Iurii TIMROV
• [QE-users] [SPAM] bug in running neb in QE6.8   Jibiao Li
• [QE-users] bugs in running NEB in QE 6.8   Jibiao Li
  • [QE-users] bugs in running NEB in QE 6.8   Paolo Giannozzi
    • [QE-users] 回复： bugs in running NEB in QE 6.8   Jibiao Li
• [QE-users] MPI_ABORT was invoked on rank 1 in communicator MPI_COMM_WORLD with errorcode 1   Microsoft.com team
  • [QE-users] MPI_ABORT was invoked on rank 1 in communicator MPI_COMM_WORLD with errorcode 1   Lorenzo Paulatto
    • [QE-users] MPI_ABORT was invoked on rank 1 in communicator MPI_COMM_WORLD with errorcode 1   Microsoft.com team
• [QE-users] QE6.8 ESM updated manual?   Hong Tang
  • [QE-users] QE6.8 ESM updated manual?   Pietro Davide Delugas
  • [QE-users] QE6.8 ESM updated manual?   tanghong992 at outlook.com
    • [QE-users] QE6.8 ESM updated manual?   Paolo Giannozzi
• [QE-users] erro when run epw2>>lack of vmedata.fmt   王绍菲
• [QE-users] HSE03   Andrew

Last message date: Tue Aug 31 23:15:14 CEST 2021
Archived on: Tue Aug 31 23:14:28 CEST 2021

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