Dear Muhydeen (please show your affiliation)
I know nothing about the system and phases you are studying. But mixing_beta = 0.7 (from the piece of output) is pretty big. have you tried reducing it? Matteo ________________________________ From: users <[email protected]> on behalf of Muhydeen Olakunle Adelani <[email protected]> Sent: 31 January 2019 10:25 To: [email protected] Subject: [QE-users] Magneto-crystalline Anisotropy Dear QE users, Am running a calculation on Magnetocrystalline Anisotropy with Fe3Ga for three structures DO3, LI2 and B2. My input file works well with LI2 structure but when I started with DO3 structure I observed a big difference between total magnetization, absolute magnetization and estimated scf values after days of iteration. Please help me with this. Thanks. Below are my input file and part of output file &control calculation='scf' restart_mode='from_scratch', pseudo_dir = './pseudo/', outdir='./tmp/' prefix='D03_scf' tprnfor = .true., disk_io='low', wf_collect = .true., / &system ibrav=6, celldm(1)= 7.741830 celldm(3)=1.414213 nat=8, ntyp=2, noncolin=.true. lspinorb=.true. starting_magnetization(1)=0.7 angle1(1)=0.0 angle2(1)=0 ecutwfc=110 ecutrho =1100 occupations='smearing', smearing='methfessel-paxton', degauss=0.05 / &electrons conv_thr = 1.0d-10, mixing_beta = 0.2, electron_maxstep=500, / ATOMIC_SPECIES Fe 55.845 Fe.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ga 69.723 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Fe 0.0 0.0 0.0 Ga 0.5 0.5 0.0 Fe 0.0 0.5 0.25 Fe 0.5 0.0 0.25 Ga 0.0 0.0 0.5 Fe 0.5 0.5 0.5 Fe 0.0 0.5 0.75 Fe 0.5 0.0 0.75 K_POINTS automatic 51 51 4 0 0 0 PART OF OUTPUT FILE iteration # 50 ecut= 110.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.96E-03, avg # of iterations = 3.0 negative rho (up, down): 0.000E+00 6.678E-01 total cpu time spent up to now is 105927.8 secs total energy = -1470.29057086 Ry Harris-Foulkes estimate = -2426.92762749 Ry estimated scf accuracy < 7069666.88282150 Ry total magnetization = -0.00 0.00 -1.90 Bohr mag/cell absolute magnetization = 8002.67 Bohr mag/cell iteration # 51 ecut= 110.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.96E-03, avg # of iterations = 4.0 negative rho (up, down): 5.126E-01 4.346E-01 total cpu time spent up to now is 108144.6 secs total energy = -1522.97198512 Ry Harris-Foulkes estimate = -2008.23792057 Ry estimated scf accuracy < 6389464.45281268 Ry total magnetization = 0.00 0.00 -1.46 Bohr mag/cell absolute magnetization = 7631.66 Bohr mag/cell
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