Dear Clarence,
> mixing_beta=0.7d0, Try to decrease it to 0.1 or so > vdw_corr = 'DFT-D3' I would disable this, since you are not having a layered material > input_dft='PBE', Not need to specify this > ecutwfc=75, > ecutrho=500, Forces and stresses converge slowly w.r.t. cutoffs, so you might consider to increase them 500/75 = 6.67. I would use a factor of 8 - 12 (known as "dual") You might consider also changing pseudos (I recommend to check SSSP). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of LEUNG Clarence <liangxy...@hotmail.com> Sent: Friday, November 19, 2021 8:31:13 AM To: users@lists.quantum-espresso.org Subject: [QE-users] relax does not converge Dear QE users, The vc-relax of unitcell of LiFePO4 with 28 atoms is converged. Then, I build 2*2 supercell of LiFePO4 with 112 atoms and do vc-relax with the same computational setting. It does not converge with very large estimated scf accuracy and Total force (more than 10 thousands). I have attached my input file below, and it is very appreciated that you can give me some suggestion. &CONTROL calculation='vc-relax', prefix='LFPO', etot_conv_thr = 3.5D-7 , forc_conv_thr = 2.0D-4 , nstep = 200 , wf_collect = .true. , / &SYSTEM ibrav=8, celldm(1)=17.7752225400d0, celldm(2)=1.1011434650d0, celldm(3)=1.2897413600d0, nat=112, ntyp=4, ecutwfc=75, ecutrho=500, input_dft='PBE', occupations='smearing', smearing = 'gaussian' , degauss = 0.01 , vdw_corr = 'DFT-D3' , nspin = 2 , starting_magnetization(1) = 0.5 , lda_plus_u = .true. , Hubbard_U(1) = 4.0 , / &ELECTRONS conv_thr=1d-07, mixing_beta=0.7d0, mixing_mode ='local-TF', electron_maxstep = 1000 , scf_must_converge = .false. , / &IONS / &CELL cell_dofree ='ibrav' / ATOMIC_SPECIES Fe 55.845000d0 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF O 15.999400d0 O.pbe-n-kjpaw_psl.1.0.0.UPF P 30.973800d0 P.pbe-n-kjpaw_psl.1.0.0.UPF Li 6.941 Li.pbe-s-kjpaw_psl.1.0.0.UPF ATOMIC_POSITIONS {crystal} Li 0.0028020266d0 0.0008837106d0 -0.0007710574d0 Li 0.0028020266d0 0.0008837106d0 0.4992289426d0 Li 0.5028020266d0 0.0008837106d0 -0.0007710574d0 Li 0.5028020266d0 0.0008837106d0 0.4992289426d0 Li 0.2481620435d0 0.4989755011d0 -0.0009616159d0 Li 0.2481620435d0 0.4989755011d0 0.4990383842d0 Li 0.7481620435d0 0.4989755011d0 -0.0009616159d0 Li 0.7481620435d0 0.4989755011d0 0.4990383842d0 Li 0.2477722059d0 0.4985091240d0 0.2507564314d0 Li 0.2477722059d0 0.4985091240d0 0.7507564315d0 Li 0.7477722059d0 0.4985091240d0 0.2507564314d0 Li 0.7477722059d0 0.4985091240d0 0.7507564315d0 Li 0.0031195316d0 0.0004036088d0 0.2511788322d0 Li 0.0031195316d0 0.0004036088d0 0.7511788323d0 Li 0.5031195315d0 0.0004036088d0 0.2511788322d0 Li 0.5031195315d0 0.0004036088d0 0.7511788323d0 Fe 0.2360170476d0 0.2183813537d0 0.3752748894d0 Fe 0.2360170476d0 0.2183813537d0 0.8752748894d0 Fe 0.7360170476d0 0.2183813537d0 0.3752748894d0 Fe 0.7360170476d0 0.2183813537d0 0.8752748894d0 Fe 0.0147759848d0 0.7168261054d0 0.3750669797d0 Fe 0.0147759848d0 0.7168261054d0 0.8750669797d0 Fe 0.5147759847d0 0.7168261054d0 0.3750669797d0 Fe 0.5147759847d0 0.7168261054d0 0.8750669797d0 Fe 0.4833598124d0 0.2829059154d0 0.1248996861d0 Fe 0.4833598124d0 0.2829059154d0 0.6248996861d0 Fe 0.9833598124d0 0.2829059154d0 0.1248996861d0 Fe 0.9833598124d0 0.2829059154d0 0.6248996861d0 Fe 0.2645444168d0 0.7811747117d0 0.1251233794d0 Fe 0.2645444168d0 0.7811747117d0 0.6251233793d0 Fe 0.7645444167d0 0.7811747117d0 0.1251233794d0 Fe 0.7645444167d0 0.7811747117d0 0.6251233793d0 P 0.2086576631d0 0.0951986081d0 0.1251691065d0 P 0.2086576631d0 0.0951986081d0 0.6251691066d0 P 0.7086576631d0 0.0951986081d0 0.1251691065d0 P 0.7086576631d0 0.0951986081d0 0.6251691066d0 P 0.4549656906d0 0.4083076018d0 0.3746739334d0 P 0.4549656906d0 0.4083076018d0 0.8746739334d0 P 0.9549656907d0 0.4083076018d0 0.3746739334d0 P 0.9549656907d0 0.4083076018d0 0.8746739334d0 P 0.0413300737d0 0.5903695401d0 0.1249817297d0 P 0.0413300737d0 0.5903695401d0 0.6249817297d0 P 0.5413300737d0 0.5903695401d0 0.1249817297d0 P 0.5413300737d0 0.5903695401d0 0.6249817297d0 P 0.2946608052d0 0.9070147513d0 0.3750905985d0 P 0.2946608052d0 0.9070147513d0 0.8750905985d0 P 0.7946608052d0 0.9070147513d0 0.3750905985d0 P 0.7946608052d0 0.9070147513d0 0.8750905985d0 O 0.3727627487d0 0.0996553546d0 0.1246586783d0 O 0.3727627487d0 0.0996553546d0 0.6246586783d0 O 0.8727627488d0 0.0996553546d0 0.1246586783d0 O 0.8727627488d0 0.0996553546d0 0.6246586783d0 O 0.1183448058d0 0.4073032765d0 0.3748793998d0 O 0.1183448058d0 0.4073032765d0 0.8748793998d0 O 0.6183448058d0 0.4073032765d0 0.3748793998d0 O 0.6183448058d0 0.4073032765d0 0.8748793998d0 O 0.3780828312d0 0.5928547523d0 0.1248406873d0 O 0.3780828312d0 0.5928547523d0 0.6248406873d0 O 0.8780828311d0 0.5928547523d0 0.1248406873d0 O 0.8780828311d0 0.5928547523d0 0.6248406873d0 O 0.1311430216d0 0.9056948542d0 0.3751414458d0 O 0.1311430216d0 0.9056948542d0 0.8751414458d0 O 0.6311430217d0 0.9056948542d0 0.3751414458d0 O 0.6311430217d0 0.9056948542d0 0.8751414458d0 O 0.1036845204d0 0.4504961401d0 0.1249381265d0 O 0.1036845204d0 0.4504961401d0 0.6249381265d0 O 0.6036845203d0 0.4504961401d0 0.1249381265d0 O 0.6036845203d0 0.4504961401d0 0.6249381265d0 O 0.3593408169d0 0.0454651987d0 0.3749712718d0 O 0.3593408169d0 0.0454651987d0 0.8749712718d0 O 0.8593408168d0 0.0454651987d0 0.3749712718d0 O 0.8593408168d0 0.0454651987d0 0.8749712718d0 O 0.1467618741d0 0.9555692547d0 0.1257329289d0 O 0.1467618741d0 0.9555692547d0 0.6257329289d0 O 0.6467618741d0 0.9555692547d0 0.1257329289d0 O 0.6467618741d0 0.9555692547d0 0.6257329289d0 O 0.3903017808d0 0.5468656465d0 0.3746423031d0 O 0.3903017808d0 0.5468656465d0 0.8746423031d0 O 0.8903017808d0 0.5468656465d0 0.3746423031d0 O 0.8903017808d0 0.5468656465d0 0.8746423031d0 O 0.1400811288d0 0.1641493251d0 0.0226891710d0 O 0.1400811288d0 0.1641493251d0 0.5226891710d0 O 0.6400811289d0 0.1641493251d0 0.0226891710d0 O 0.6400811289d0 0.1641493251d0 0.5226891710d0 O 0.3874022990d0 0.3373444725d0 0.4768118347d0 O 0.3874022990d0 0.3373444725d0 0.9768118347d0 O 0.8874022990d0 0.3373444725d0 0.4768118347d0 O 0.8874022990d0 0.3373444725d0 0.9768118347d0 O 0.3873190362d0 0.3372361207d0 0.2725583277d0 O 0.3873190362d0 0.3372361207d0 0.7725583277d0 O 0.8873190362d0 0.3372361207d0 0.2725583277d0 O 0.8873190362d0 0.3372361207d0 0.7725583277d0 O 0.1414151973d0 0.1654139874d0 0.2275034267d0 O 0.1414151973d0 0.1654139874d0 0.7275034266d0 O 0.6414151973d0 0.1654139874d0 0.2275034267d0 O 0.6414151973d0 0.1654139874d0 0.7275034266d0 O 0.1098450997d0 0.6610655463d0 0.2269307379d0 O 0.1098450997d0 0.6610655463d0 0.7269307378d0 O 0.6098450997d0 0.6610655463d0 0.2269307379d0 O 0.6098450997d0 0.6610655463d0 0.7269307378d0 O 0.3615283987d0 0.8355435722d0 0.2727622665d0 O 0.3615283987d0 0.8355435722d0 0.7727622665d0 O 0.8615283987d0 0.8355435722d0 0.2727622665d0 O 0.8615283987d0 0.8355435722d0 0.7727622665d0 O 0.3615255798d0 0.8355756202d0 0.4773439176d0 O 0.3615255798d0 0.8355756202d0 0.9773439176d0 O 0.8615255798d0 0.8355756202d0 0.4773439176d0 O 0.8615255798d0 0.8355756202d0 0.9773439176d0 O 0.1100024943d0 0.6612139241d0 0.0231098062d0 O 0.1100024943d0 0.6612139241d0 0.5231098063d0 O 0.6100024943d0 0.6612139241d0 0.0231098062d0 O 0.6100024943d0 0.6612139241d0 0.5231098063d0 K_POINTS {automatic} 3 3 3 0 0 0 Thanks! Best regards, LIANG Xiongyi Postdoctoral Fellow The University of Hong Kong
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