[QE-users] Hubbard parameter for gamma point calculations

= 2 / -- Diship Srivastava JRF Department of Chemistry IIT(ISM) - Dhanbad India ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Problem in scf convergence of goethite slab

in attachment. -- Diship Srivastava JRF Department of Chemistry IIT(ISM) - Dhanbad India scf.in Description: Binary data scf.out Description: Binary data ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum

Re: [QE-users] SCf convergence for antiferromagnetic insulator

quantum_espresso <https://drive.google.com/drive/folders/1qqa1dXQaPi20Osve8sXGFjo7RNcn_3HS> Thanks for prompt reply. Please find my input and output file in google drive attachment. On Wed, 2 Dec 2020 at 16:43, Iurii TIMROV wrote: > Dear Diship Srivastava, > > > > My ques

[QE-users] SCf convergence for antiferromagnetic insulator

in the previous step to get the scf energy. Any other suggestions will also be most helpful. -- Diship Srivastava JRF Department of Chemistry IIT(ISM) - Dhanbad India ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum

[QE-users] SCf convergence for antiferromagnetic insulator

input files for both steps. Any other suggestions will also be most helpful. -- Diship Srivastava JRF Department of Chemistry IIT(ISM) - Dhanbad India scf2.in Description: Binary data scf1.in Description: Binary data ___ Quantum ESPRESSO

[QE-users] Error wrong ibrav

0.5766658842 CELL_PARAMETERS (alat= 5.77522794) 1.005025461 -0.51028 -0.01274 -0.77730 1.516454851 0.92518 -0.04200 0.000199856 3.300381472 K_POINTS {crystal_b} 16 gG 20 X 20 S 20 Y 20 gG 20 Z 20 U 20 R 20 T 20 Z

[QE-users] relax calculations of antiferromagnetic slab

0.00 10.0555229187 -- Diship Srivastava JRF Department of Chemistry IIT(ISM) - Dhanbad India ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.qua

[QE-users] nscf calculation for an insulator

Hi, I am trying to do bands and dos calculation on BN- sheet. Literature reported value of band gap is b/w 4.5 and 6 ev and classified as insulator. My question is this - for dos calculation during nscf calculations do I take occupation as tetrahedra or nothing? Thanks in advance. -- Diship

[QE-users] Error in routine card_atomic_positions (2): ATOMIC_SPECIES must be present before

arning: card ^M ignored Warning: card ^M ignored Warning: card ATOMIC_SPECIES^M ignored Warning: card C 12.01070 C.PBE-RRKJUS.UPF^M ignored Warning: card ^M ignored %% Error in routine card_atomic_positions (2): ATOMIC_SPECIES must be present before %%%%