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dx0620木虫 (正式写手)
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[求助]
pwscf算电声耦合，出现root not converged之类的错误
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如题，前两步自洽计算很好，但是到电声耦合那步就出现问题了，输出文件到原子位移那，确定了有12个不可约表示，然后进行第一个的计算，就开始出现如下信息： Atomic displacements: There are 12 irreducible representations Representation 1 1 modes -A_g To be done Representation 2 1 modes -A_g To be done Representation 3 1 modes -A_g To be done Representation 4 1 modes -A_g To be done Representation 5 1 modes -B_g To be done Representation 6 1 modes -B_g To be done Representation 7 1 modes -A_u To be done Representation 8 1 modes -A_u To be done Representation 9 1 modes -B_u To be done Representation 10 1 modes -B_u To be done Representation 11 1 modes -B_u To be done Representation 12 1 modes -B_u To be done Alpha used in Ewald sum = 2.8000 PHONON : 4.86s CPU 9.03s WALL Representation # 1 mode # 1 Self-consistent Calculation kpoint 26 ibnd 33 solve_linter: root not converged 0.733E+00 kpoint 27 ibnd 33 solve_linter: root not converged 0.590E-01 kpoint 28 ibnd 33 solve_linter: root not converged 0.520E-01 kpoint 29 ibnd 31 solve_linter: root not converged 0.139E-01 kpoint 30 ibnd 31 solve_linter: root not converged 0.132E-01 kpoint 31 ibnd 33 solve_linter: root not converged 0.222E-01 kpoint 32 ibnd 33 solve_linter: root not converged 0.116E-01 kpoint 33 ibnd 34 solve_linter: root not converged 0.339E-01 kpoint 34 ibnd 32 solve_linter: root not converged 0.986E-01 kpoint 35 ibnd 32 solve_linter: root not converged 0.774E-01 kpoint 36 ibnd 31 solve_linter: root not converged 0.371E-01 kpoint 37 ibnd 32 solve_linter: root not converged 0.849E-01 kpoint 38 ibnd 33 solve_linter: root not converged 0.376E-01 kpoint 39 ibnd 33 solve_linter: root not converged 0.494E-01 kpoint 40 ibnd 33 solve_linter: root not converged 0.433E+00 kpoint 41 ibnd 32 solve_linter: root not converged 0.215E-01 kpoint 42 ibnd 33 solve_linter: root not converged 0.413E-01 kpoint 43 ibnd 33 solve_linter: root not converged 0.447E-01 kpoint 44 ibnd 33 solve_linter: root not converged 0.111E+00 kpoint 45 ibnd 31 solve_linter: root not converged 0.135E-01 kpoint 46 ibnd 33 solve_linter: root not converged 0.344E-01 kpoint 47 ibnd 33 solve_linter: root not converged 0.542E-01 kpoint 48 ibnd 33 solve_linter: root not converged 0.270E-01 kpoint 49 ibnd 35 solve_linter: root not converged 0.699E-01 kpoint 50 ibnd 35 solve_linter: root not converged 0.105E+00 kpoint 51 ibnd 34 solve_linter: root not converged 0.345E-01 kpoint 52 ibnd 33 solve_linter: root not converged 0.749E-01 kpoint 53 ibnd 35 solve_linter: root not converged 0.705E-01 kpoint 54 ibnd 35 solve_linter: root not converged 0.116E+00 kpoint 55 ibnd 33 solve_linter: root not converged 0.249E+00 kpoint 56 ibnd 33 solve_linter: root not converged 0.111E+01 kpoint 57 ibnd 34 solve_linter: root not converged 0.178E-01 kpoint 58 ibnd 33 solve_linter: root not converged 0.238E-01 kpoint 59 ibnd 32 solve_linter: root not converged 0.138E-01 kpoint 60 ibnd 31 solve_linter: root not converged 0.556E-01 kpoint 61 ibnd 33 solve_linter: root not converged 0.114E+00 kpoint 62 ibnd 33 solve_linter: root not converged 0.719E+00 kpoint 63 ibnd 31 solve_linter: root not converged 0.210E+00 kpoint 64 ibnd 29 solve_linter: root not converged 0.131E-01 kpoint 65 ibnd 37 solve_linter: root not converged 0.227E-01 kpoint 66 ibnd 35 solve_linter: root not converged 0.265E-01 kpoint 67 ibnd 35 solve_linter: root not converged 0.240E+00 kpoint 68 ibnd 33 solve_linter: root not converged 0.209E+00 kpoint 69 ibnd 35 solve_linter: root not converged 0.131E-01 kpoint 70 ibnd 35 solve_linter: root not converged 0.430E-01 kpoint 71 ibnd 35 solve_linter: root not converged 0.596E-01 kpoint 72 ibnd 33 solve_linter: root not converged 0.290E-01 kpoint 73 ibnd 35 solve_linter: root not converged 0.729E-01 kpoint 74 ibnd 35 solve_linter: root not converged 0.175E-01 kpoint 75 ibnd 31 solve_linter: root not converged 0.165E-01 kpoint 76 ibnd 33 solve_linter: root not converged 0.272E+01 kpoint 77 ibnd 33 solve_linter: root not converged 0.388E-01 kpoint 78 ibnd 33 solve_linter: root not converged 0.788E+00 kpoint 79 ibnd 33 solve_linter: root not converged 0.238E+01 kpoint 80 ibnd 29 solve_linter: root not converged 0.452E-01 kpoint 81 ibnd 30 solve_linter: root not converged 0.108E+01 kpoint 82 ibnd 30 solve_linter: root not converged 0.142E-01 kpoint 83 ibnd 30 solve_linter: root not converged 0.435E-01 kpoint 84 ibnd 30 solve_linter: root not converged 0.564E+00 kpoint 85 ibnd 32 solve_linter: root not converged 0.151E-01 kpoint 86 ibnd 33 solve_linter: root not converged 0.933E-01 kpoint 87 ibnd 33 solve_linter: root not converged 0.214E+00 kpoint 88 ibnd 33 solve_linter: root not converged 0.266E-01 kpoint 89 ibnd 33 solve_linter: root not converged 0.646E-01 kpoint 90 ibnd 33 solve_linter: root not converged 0.132E+00 kpoint 91 ibnd 33 solve_linter: root not converged 0.206E+00 kpoint 92 ibnd 33 solve_linter: root not converged 0.468E-01 kpoint 93 ibnd 35 solve_linter: root not converged 0.249E-01 kpoint 94 ibnd 33 solve_linter: root not converged 0.376E-01 kpoint 95 ibnd 33 solve_linter: root not converged 0.456E+01 kpoint 96 ibnd 32 solve_linter: root not converged 0.356E-01 kpoint 97 ibnd 35 solve_linter: root not converged 0.112E+00 kpoint 98 ibnd 35 solve_linter: root not converged 0.574E+00 kpoint 99 ibnd 35 solve_linter: root not converged 0.229E-01 kpoint 100 ibnd 31 solve_linter: root not converged 0.662E-01 Pert. # 1: Fermi energy shift (Ry) = 0.2740E+01 0.1110E-15 iter # 1 total cpu time : 680.1 secs av.it.: 130.6 thresh= 0.100E-01 alpha_mix = 0.700 |ddv_scf|^2 = 0.751E-03 kpoint 26 ibnd 33 solve_linter: root not converged 0.674E-01 kpoint 27 ibnd 33 solve_linter: root not converged 0.578E-02 kpoint 28 ibnd 33 solve_linter: root not converged 0.384E-01 每一步迭代都有这么100个信息 我的输入文件如下： Electron-phonon coefficients for Bi &inputph tr2_ph=1.0d-13, prefix='Bi', fildvscf='Bidv' amass(1)=208.98, outdir='$TMP_DIR', fildyn='Bi.dyn', electron_phonon='interpolated', trans=.true., ldisp=.true. nq1=4, nq2=3, nq3=3 / EOF |
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dx0620
木虫 (正式写手)
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4楼2014-05-10 11:13:07
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