July 2016 Archives by thread

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Starting: Fri Jul 1 00:32:48 CEST 2016
Ending: Sun Jul 31 18:39:22 CEST 2016
Messages: 279

• [Pw_forum] relaxation: mistake in finding the lowest energy structure   ZARA NBSH
  • [Pw_forum] relaxation: mistake in finding the lowest energy structure   ZARA NBSH
    • [Pw_forum] relaxation: mistake in finding the lowest energy structure   Josue Itsman Clavijo Penagos
    • [Pw_forum] relaxation: mistake in finding the lowest energy structure   Stefano de Gironcoli
• [Pw_forum] QE creating wrong i/p file for crystal_sg option   Muthu V
  • [Pw_forum] QE creating wrong i/p file for crystal_sg option   Giovanni Cantele
• [Pw_forum] crystal_sg in QE input reg   Dae Kwang Jun
• [Pw_forum] automatic k-point list   Ryky Nelson
  • [Pw_forum] automatic k-point list   Paolo Giannozzi
    • [Pw_forum] automatic k-point list   Ryky Nelson
• [Pw_forum] relaxation: how to find the minimum energy structure   ZARA NBSH
• [Pw_forum] RELAX: problem in finding the lowest energy structure   ZARA NBSH
• [Pw_forum] Wyckoff Positions in diamond   Lorenzo Donà
  • [Pw_forum] Wyckoff Positions in diamond   Manu Hegde
    • [Pw_forum] Wyckoff Positions in diamond   Lori 91
• [Pw_forum] Macroscopic Polarization   Subhodip Chatterjee
  • [Pw_forum] Macroscopic Polarization   Mostafa Youssef
    • [Pw_forum] Macroscopic Polarization   Subhodip Chatterjee
• [Pw_forum] Hybrid   Aa Bb
• [Pw_forum] Pseudopotential Doubt:Reg   Suresh A
  • [Pw_forum] Pseudopotential Doubt:Reg   Paolo Giannozzi
• [Pw_forum] band structure calculatin,ibrave value problem.   pranay biswas
• [Pw_forum] PWneb reads coordinates of images incorrectly   Tone Kokalj
  • [Pw_forum] PWneb reads coordinates of images incorrectly   naseem
  • [Pw_forum] PWneb reads coordinates of images incorrectly   naseem
• [Pw_forum] rectangular surface of Al2O3   Andrey Chibisov
  • [Pw_forum] rectangular surface of Al2O3   Mostafa Youssef
  • [Pw_forum] rectangular surface of Al2O3   ulrich.aschauer at dcb.unibe.ch
    • [Pw_forum] rectangular surface of Al2O3   Andrey Chibisov
      • [Pw_forum] rectangular surface of Al2O3   ulrich.aschauer at dcb.unibe.ch
      • [Pw_forum] rectangular surface of Al2O3   Andrey Chibisov
      • [Pw_forum] rectangular surface of Al2O3   Максим Арсентьев
• [Pw_forum] electron-phonon spectral function NaN values   adurajski at wip.pcz.pl
• [Pw_forum] Error in routine read_rho_xml   Cristian Degli Esposti Boschi
  • [Pw_forum] Error in routine read_rho_xml   Paolo Giannozzi
  • [Pw_forum] Error in routine read_rho_xml   Dae Kwang Jun
• [Pw_forum] system parameter problem   pranay biswas
  • [Pw_forum] system parameter problem   Dae Kwang Jun
• [Pw_forum] Regarding Degaussq in lambda.in   Kondaiah Samudrala
• [Pw_forum] Spin-Orbit coupling on Bi iron garnet   Federico Iori
• [Pw_forum] Visualizing Quantum Espresso   Mofrad, Amir Mehdi (MU-Student)
  • [Pw_forum] Visualizing Quantum Espresso   Francesco Pelizza
  • [Pw_forum] Visualizing Quantum Espresso   Tone Kokalj
    • [Pw_forum] Visualizing Quantum Espresso   Mofrad, Amir Mehdi (MU-Student)
• [Pw_forum] Up and Down Spin DOS   Manu Hegde
• [Pw_forum] Primitive cell of anatase: Reg   Suresh A
  • [Pw_forum] Primitive cell of anatase: Reg   Vahid Askarpour
• [Pw_forum] Patching espresso 5.4.0 with plumed 2.0   Ongari Daniele
  • [Pw_forum] Patching espresso 5.4.0 with plumed 2.0   Paolo Giannozzi
• [Pw_forum] error while running gipaw tutorial examples   Mohan maruthi sena
  • [Pw_forum] error while running gipaw tutorial examples   Paolo Giannozzi
    • [Pw_forum] error while running gipaw tutorial examples   Davide Ceresoli
• [Pw_forum] davico error #15   Narendranath Ghosh
  • [Pw_forum] davico error #15   Narendranath Ghosh
    • [Pw_forum] davico error #15   Paolo Giannozzi
• [Pw_forum] question on output for nscf calculation and high verbosity   Giovanni Cantele
  • [Pw_forum] question on output for nscf calculation and high verbosity   Paolo Giannozzi
    • [Pw_forum] question on output for nscf calculation and high verbosity   Giovanni Cantele
      • [Pw_forum] question on output for nscf calculation and high verbosity   Paolo Giannozzi
      • [Pw_forum] question on output for nscf calculation and high verbosity   Giovanni Cantele
• [Pw_forum] Can one use the tag 'tpiba_c/crystal_c' to produce FS contours?   Thirupathaiah Setti
• [Pw_forum] dexx negative but exxdiv_treatment set to none   Dumett Torres, Daniel
• [Pw_forum] trajectory using Andersen thermostat   Narendranath Ghosh
  • [Pw_forum] trajectory using Andersen thermostat   Narendranath Ghosh
• [Pw_forum] dfti error in cg minimization (cp.x)   Sencer Selcuk
  • [Pw_forum] dfti error in cg minimization (cp.x)   Paolo Giannozzi
    • [Pw_forum] dfti error in cg minimization (cp.x)   Sencer Selcuk
      • [Pw_forum] dfti error in cg minimization (cp.x)   Paolo Giannozzi
      • [Pw_forum] dfti error in cg minimization (cp.x)   Sencer Selcuk
• [Pw_forum] Primitive cell of anatase:   Suresh A
• [Pw_forum] phonons using finite difference approach with symmetry considerations using QE   Sonu Kumar
  • [Pw_forum] phonons using finite difference approach with symmetry considerations using QE   Lorenzo Paulatto
    • [Pw_forum] phonons using finite difference approach with symmetry considerations using QE   Paolo Giannozzi
      • [Pw_forum] phonons using finite difference approach with symmetry considerations using QE   Sonu Kumar
    • [Pw_forum] phonons using finite difference approach with symmetry considerations using QE   Nicola Marzari
      • [Pw_forum] phonons using finite difference approach with symmetry considerations using QE   Sonu Kumar
• [Pw_forum] Upper estimation of lattice parameter by LDA pseudopotential -regarding   Suresh A
  • [Pw_forum] Upper estimation of lattice parameter by LDA pseudopotential -regarding   Suresh A
  • [Pw_forum] Upper estimation of lattice parameter by LDA pseudopotential -regarding   Mostafa Youssef
• [Pw_forum] bands.x (electronic structure)   rezvan molavi
  • [Pw_forum] bands.x (electronic structure)   Lorenzo Paulatto
    • [Pw_forum] bands.x (electronic structure)   rezvan molavi
      • [Pw_forum] bands.x (electronic structure)   Dae Kwang Jun
      • [Pw_forum] bands.x (electronic structure)   Phanikumar Pentyala
      • [Pw_forum] bands.x (electronic structure)   Paolo Giannozzi
• [Pw_forum] Upper estimation of lattice parameter by LDA pseudopotential-Rep   Suresh A
• [Pw_forum] Error compiling QE-GPU   Máximo Ramírez
  • [Pw_forum] Error compiling QE-GPU   Filippo Spiga
• [Pw_forum] nscf calculation   Mr. Sushant Kumar Behera
  • [Pw_forum] nscf calculation   Vahid Askarpour
    • [Pw_forum] nscf calculation   Mr. Sushant Kumar Behera
  • [Pw_forum] nscf calculation   Surender
    • [Pw_forum] nscf calculation   Mr. Sushant Kumar Behera
      • [Pw_forum] nscf calculation   Paolo Giannozzi
      • [Pw_forum] nscf calculation   Mr. Sushant Kumar Behera
• [Pw_forum] optB86b-vdW   Matthieu Fortin-Deschênes
• [Pw_forum] Primitive cell Anatase regarding.   Suresh A
• [Pw_forum] About the parameter 'npol' in the PWCOND   Keisuke Masuda
• [Pw_forum] Error in routine scale_h (1): Not enough space allocated for radial FFT: try restarting with a larger cell_factor.   Faye, Omar
  • [Pw_forum] Error in routine scale_h (1): Not enough space allocated for radial FFT: try restarting with a larger cell_factor.   Giovanni Cantele
• [Pw_forum] electron-phonon coupling with spin orbit coupling   Anjali Singh
  • [Pw_forum] electron-phonon coupling with spin orbit coupling   Kondaiah Samudrala
• [Pw_forum] fixing cell symmetry   Federico Gallino
  • [Pw_forum] fixing cell symmetry   Sencer Selcuk
    • [Pw_forum] fixing cell symmetry   Federico Gallino
      • [Pw_forum] fixing cell symmetry   Максим Арсентьев
  • [Pw_forum] fixing cell symmetry   Lorenzo Paulatto
• [Pw_forum] MD trajectories in NVE condition   Narendranath Ghosh
• [Pw_forum] pwcond   ashkan shekaari
• [Pw_forum] pwcnd2   ashkan shekaari
• [Pw_forum] Band structure calculations of a vc-relax run   Dae Kwang Jun
  • [Pw_forum] Band structure calculations of a vc-relax run   Dae Kwang Jun
• [Pw_forum] non-local vdW functionals and Spin orbit coupling   Prasenjit Ghosh
• [Pw_forum] FFTXlib compilation error   Azadi, Sam
  • [Pw_forum] FFTXlib compilation error   Sam Azadi
    • [Pw_forum] FFTXlib compilation error   Giovanni La Penna
• [Pw_forum] repeated k-points in a phonon calculation   Eduardo Menendez
  • [Pw_forum] repeated k-points in a phonon calculation   stefano de gironcoli
• [Pw_forum] Eigenvalues not converged in EXX calculation   evan
• [Pw_forum] dist.x   Mofrad, Amir Mehdi (MU-Student)
  • [Pw_forum] dist.x   Paolo Giannozzi
    • [Pw_forum] dist.x   Mofrad, Amir Mehdi (MU-Student)
• [Pw_forum] FFTXlib compilation error (Azadi, Sam)   Eduardo Menendez
• [Pw_forum] pw.x wavefunction cannot be saved   JING YANG
  • [Pw_forum] pw.x wavefunction cannot be saved   Paolo Giannozzi
• [Pw_forum] question about bands.dat.gnu file - reg.,   Muthu V
  • [Pw_forum] question about bands.dat.gnu file - reg.,   Lorenzo Paulatto
• [Pw_forum] PROJECTS ideas for MSc students   Padmaja Patnaik
• [Pw_forum] pbe0   Aa Bb
• [Pw_forum] Restarting scf from previous run   Mohammed Khalafalla
• [Pw_forum] Questoin Regarding Fermi Surafce   Manu Hegde
• [Pw_forum] Fwd: Not able to use pw.x command.   Himani Mishra
  • [Pw_forum] Fwd: Not able to use pw.x command.   Bramha Pandey
    • [Pw_forum] Fwd: Not able to use pw.x command.   Himani Mishra
      • [Pw_forum] Fwd: Not able to use pw.x command.   Himani Mishra
  • [Pw_forum] Fwd: Not able to use pw.x command.   stefano de gironcoli
  • [Pw_forum] Fwd: Not able to use pw.x command.   Mr. Sushant Kumar Behera
• [Pw_forum] Request for Cloud Service Providing Quantum Espresso Resources   Curt Miller (TEMA TPC)
  • [Pw_forum] Request for Cloud Service Providing Quantum Espresso Resources   Максим Арсентьев
    • [Pw_forum] Request for Cloud Service Providing Quantum Espresso Resources   Максим Арсентьев
      • [Pw_forum] Request for Cloud Service Providing Quantum Espresso Resources   Carlos Raúl Medrano
• [Pw_forum] set_hubbard_l.f90 and tabd.f90 files   Winfred Mulwa
  • [Pw_forum] set_hubbard_l.f90 and tabd.f90 files   Matteo Cococcioni
    • [Pw_forum] set_hubbard_l.f90 and tabd.f90 files   Lorenzo Paulatto
• [Pw_forum] Nickel doped graphene supercell scf calculation with nspin=2 stopped   Rolly Ng
  • [Pw_forum] Nickel doped graphene supercell scf calculation with nspin=2 stopped   Paolo Giannozzi
    • [Pw_forum] Nickel doped graphene supercell scf calculation with nspin=2 stopped   Rolly Ng
    • [Pw_forum] Nickel doped graphene supercell scf calculation with nspin=2 stopped   Rolly Ng
      • [Pw_forum] Nickel doped graphene supercell scf calculation with nspin=2 stopped   Максим Арсентьев
• [Pw_forum] Documentation for q2r.in and matdyn.in   Mohammed Ghadiyali
  • [Pw_forum] Documentation for q2r.in and matdyn.in   Manu Hegde
• [Pw_forum] (no subject)   Elliot sarpong Menkah
  • [Pw_forum] (no subject)   hamed asadi
    • [Pw_forum] (no subject)   Lorenzo Paulatto
  • [Pw_forum] (no subject)   Lorenzo Paulatto
    • [Pw_forum] (no subject)   Vo, Trinh (398K)
      • [Pw_forum] (no subject)   Lorenzo Paulatto
      • [Pw_forum] (no subject)   Vo, Trinh (398K)
• [Pw_forum] 回复: Nickel doped graphene supercell scf calculation with nspin=2 stopped   Rolly Ng
• [Pw_forum] Conversion of output from pwscf into input for yambo.   Himani Mishra
  • [Pw_forum] Conversion of output from pwscf into input for yambo.   Daniele Varsano
    • [Pw_forum] Conversion of output from pwscf into input for yambo.   Himani Mishra
• [Pw_forum] Questions about PP generation   Aldo Ugolotti
• [Pw_forum] VC-RELAX not converged   Mofrad, Amir Mehdi (MU-Student)
  • [Pw_forum] VC-RELAX not converged   Máximo Ramírez
    • [Pw_forum] VC-RELAX not converged   Mofrad, Amir Mehdi (MU-Student)
  • [Pw_forum] VC-RELAX not converged   Paolo Giannozzi
• [Pw_forum] Quantum Espresso and Zeolite   Mofrad, Amir Mehdi (MU-Student)
  • [Pw_forum] Quantum Espresso and Zeolite   Максим Арсентьев
    • [Pw_forum] Quantum Espresso and Zeolite   Mofrad, Amir Mehdi (MU-Student)
• [Pw_forum] relax and vc-relax   Zeina Salman
• [Pw_forum] Phonon simulation of Titanium   Cameron Foss
  • [Pw_forum] Phonon simulation of Titanium   Krishnamohan
• [Pw_forum] PlorPhon Utility   Elio Physics
• [Pw_forum] Bulk Modulus   Mofrad, Amir Mehdi (MU-Student)
  • [Pw_forum] Bulk Modulus   Nicola Marzari
  • [Pw_forum] Bulk Modulus   Lorenzo Paulatto
• [Pw_forum] absorption spectrum &dielectric constant of turboTDDFT   SungHwan Choi
  • [Pw_forum] absorption spectrum &dielectric constant of turboTDDFT   dario rocca
    • [Pw_forum] absorption spectrum &dielectric constant of turboTDDFT   Manu Hegde
      • [Pw_forum] absorption spectrum &dielectric constant of turboTDDFT   dario rocca
      • [Pw_forum] absorption spectrum &dielectric constant of turboTDDFT   Manu Hegde
      • [Pw_forum] absorption spectrum &dielectric constant of turboTDDFT   dario rocca
      • [Pw_forum] absorption spectrum &dielectric constant of turboTDDFT   Manu Hegde
      • [Pw_forum] absorption spectrum &dielectric constant of turboTDDFT   SungHwan Choi
      • [Pw_forum] absorption spectrum &dielectric constant of turboTDDFT   Timrov Iurii
• [Pw_forum] Problem with restarting a vc-relax calculation   Dae Kwang Jun
• [Pw_forum] How to get the real-space Hamiltonian by using wannier_ham.x ?   秋水
• [Pw_forum] SCF do not converge   Regina Lelis de Sousa
  • [Pw_forum] SCF do not converge   Bahadır SALMANKURT
  • [Pw_forum] SCF do not converge   Arles V. Gil Rebaza
• [Pw_forum] Vc_Relax distorts the whole structure   Mofrad, Amir Mehdi (MU-Student)
• [Pw_forum] Fortran runtime error: Bad real number in item 13 of list input   efi dwi indari
• [Pw_forum] Free computational material science consultancy   Gabriele Mogni
• [Pw_forum] Subject: Relaxing a 2x2x2 supercell ...while reading input file getting "wrong number of columns in Atomic positions error" for silver atom created from Xcrysden   Md Mahabul Islam
  • [Pw_forum] Subject: Relaxing a 2x2x2 supercell ...while reading input file getting "wrong number of columns in Atomic positions error" for silver atom created from Xcrysden   Matteo Cococcioni
    • [Pw_forum] Subject: Relaxing a 2x2x2 supercell ...while reading input file getting "wrong number of columns in Atomic positions error" for silver atom created from Xcrysden   Phanikumar Pentyala
      • [Pw_forum] Subject: Relaxing a 2x2x2 supercell ...while reading input file getting "wrong number of columns in Atomic positions error" for silver atom created from Xcrysden   Dae Kwang Jun
• [Pw_forum] MD trajectories in NVE and NVT condition   Narendranath Ghosh
  • [Pw_forum] MD trajectories in NVE and NVT condition   hqzhou
    • [Pw_forum] MD trajectories in NVE and NVT condition   Narendranath Ghosh
• [Pw_forum] Problem with Hybrid functional calculations   Muhammad Adnan Saqlain
  • [Pw_forum] Problem with Hybrid functional calculations   Andrea Ferretti
• [Pw_forum] How to improve the DOS plot?   Rolly Ng
  • [Pw_forum] How to improve the DOS plot?   BARRETEAU Cyrille
    • [Pw_forum] How to improve the DOS plot?   Rolly Ng
• [Pw_forum] Pw_forum Digest, Vol 108, Issue 21   Regina Lelis de Sousa
• [Pw_forum] charge density espresso 5.0.1   taoufik espresso
  • [Pw_forum] charge density espresso 5.0.1   Mostafa Youssef
• [Pw_forum] dexx is negative in hybrid pseudopotential calculations   Muhammad Adnan Saqlain
• [Pw_forum] problem hybrid pseudopotential calculations   Muhammad Adnan Saqlain
  • [Pw_forum] problem hybrid pseudopotential calculations   Josue Itsman Clavijo Penagos
    • [Pw_forum] problem hybrid pseudopotential calculations   Muhammad Adnan Saqlain
      • [Pw_forum] problem hybrid pseudopotential calculations   stefano de gironcoli
      • [Pw_forum] problem hybrid pseudopotential calculations   Muhammad Adnan Saqlain
      • [Pw_forum] problem hybrid pseudopotential calculations   stefano de gironcoli
      • [Pw_forum] problem hybrid pseudopotential calculations   Muhammad Adnan Saqlain
  • [Pw_forum] problem hybrid pseudopotential calculations   Muhammad Adnan Saqlain
• [Pw_forum] no G-vectors found in vc-relax   JING YANG
• [Pw_forum] Unable to separate respective spin eigenvalues?   Henry J Seeley
  • [Pw_forum] Unable to separate respective spin eigenvalues? SORRY, UPDATE   Henry J Seeley
  • [Pw_forum] Unable to separate respective spin eigenvalues?   Henry J Seeley
    • [Pw_forum] Unable to separate respective spin eigenvalues?   Giovanni Cantele
• [Pw_forum] Turbo TDDFT for a quantum dot   SungHwan Choi
  • [Pw_forum] Turbo TDDFT for a quantum dot   dario rocca
    • [Pw_forum] Turbo TDDFT for a quantum dot   SungHwan Choi
      • [Pw_forum] Turbo TDDFT for a quantum dot   dario rocca
      • [Pw_forum] Turbo TDDFT for a quantum dot   Timrov Iurii
• [Pw_forum] Application of electric field to quantum dot   Parham Shenavar
  • [Pw_forum] Application of electric field to quantum dot   Mostafa Youssef
    • [Pw_forum] Application of electric field to quantum dot   Parham Shenavar
  • [Pw_forum] Application of electric field to quantum dot   Mostafa Youssef
• [Pw_forum] Fermi surface plotting   Suman Sardar
• [Pw_forum] Graphene kpoint shift for scf and nscf calculation?   Rolly Ng
• [Pw_forum] ATOM-RESOLVED   Suza W
• [Pw_forum] problem in hybrid pseudopotential calculations   Muhammad Adnan Saqlain
• [Pw_forum] Projection sites for convergence for my wannier initial and final states   Kondaiah Samudrala
• [Pw_forum] band structure of ZnO in hybrid functional calculation   Saeed Masoumi
• [Pw_forum] Ph. D. positions in "Computational Physics and Materials Science" at KAUST, Saudi Arabia   nsingh
• [Pw_forum] Convergence Test   Mofrad, Amir Mehdi (MU-Student)
• [Pw_forum] Suffering from noncollinear stress + GGA not implemented   兵临城下
• [Pw_forum] About sudden stops in PWCOND calculations   Keisuke Masuda
• [Pw_forum] question about k-mesh density and difference between calculated and experimental infrared   Shaofeng Wang
• [Pw_forum] highest occupied state   ZARA NBSH
  • [Pw_forum] highest occupied state   plgong
  • [Pw_forum] highest occupied state   Lorenzo Paulatto
  • [Pw_forum] highest occupied state   stefano de gironcoli
• [Pw_forum] question about FFT standard set by Quantum Espresso   Yu,Yue
  • [Pw_forum] question about FFT standard set by Quantum Espresso   stefano de gironcoli
  • [Pw_forum] question about FFT standard set by Quantum Espresso   Yu,Yue
• [Pw_forum] optB86b-vdW pseudopotential   Matthieu Fortin-Deschênes
  • [Pw_forum] optB86b-vdW pseudopotential   plgong
  • [Pw_forum] optB86b-vdW pseudopotential   Aldo Ugolotti
    • [Pw_forum] optB86b-vdW pseudopotential   Matthieu Fortin-Deschênes
• [Pw_forum] SUPERCELL ERROR: NTYPE TOO LARGE, INCREASE NSX   tyler Salners
• [Pw_forum] GPU and gamma only routines   Giuseppe Romano
  • [Pw_forum] GPU and gamma only routines   Rolly Ng
• [Pw_forum] Phonon Convergence   Subhodip Chatterjee
  • [Pw_forum] Phonon Convergence   Subhodip Chatterjee
• [Pw_forum] turbo_lanczos.x returns error   SungHwan Choi
  • [Pw_forum] turbo_lanczos.x returns error   Timrov Iurii
• [Pw_forum] EPW Superconductivity   Gargee Bhattacharyya
  • [Pw_forum] EPW Superconductivity   Sridhar Sadasivam
• [Pw_forum] Problems calculating barriers of metal-metal interfaces   Dae Kwang Jun
• [Pw_forum] Give me a simple example (input file) for dist.x   Mojtaba Mirseraji
  • [Pw_forum] Give me a simple example (input file) for dist.x   Lorenzo Paulatto
• [Pw_forum] Molecular Dynamics Restart Failure   wexlek
  • [Pw_forum] Molecular Dynamics Restart Failure   jiayu
• [Pw_forum] Raman frquency calculation - reg.,   Muthu V
• [Pw_forum] help to locate error   Najm ul Aarifeen
  • [Pw_forum] help to locate error   Stefano de Gironcoli
• [Pw_forum] Conceptual question on molecularpdos.x?   Rolly Ng
• [Pw_forum] Restarting a Job   Elliot Menkah
• [Pw_forum] slab with dispersion force and rgen error   Elliot Menkah
• [Pw_forum] ibrav   sandile mamba
  • [Pw_forum] ibrav   ashkan shekaari
• [Pw_forum] CO2 adsorption on Au-25 nano cluster   Narendranath Ghosh
• [Pw_forum] need help   Karim REZOUALI
• [Pw_forum] vc-relax with homogeneous electric field   Lei Cao

Last message date: Sun Jul 31 18:39:22 CEST 2016
Archived on: Wed Feb 28 11:16:18 CET 2018

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