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xiaoqiu007新蟲 (小有名氣)
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[求助]
Problem - nscf - c_bands: eigenvalues not converged
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采用pwscf計(jì)算費(fèi)米面時(shí)，前面若干步順利通過(guò)，但在band_FS.x步驟時(shí)報(bào)錯(cuò) ./bands_FS.x < Bands_NSP.out >bands_fs.out forrtl: severe (59): list-directed I/O syntax error, unit 5, file stdin Image PC Routine Line Source bands_FS.x 0809DB77 Unknown Unknown Unknown bands_FS.x 0809D197 Unknown Unknown Unknown bands_FS.x 08071A96 Unknown Unknown Unknown bands_FS.x 08050B4C Unknown Unknown Unknown bands_FS.x 080507E7 Unknown Unknown Unknown bands_FS.x 08061C93 Unknown Unknown Unknown 請(qǐng)高手賜教。【真不希望該問(wèn)題無(wú)解】 附1 類似的問(wèn)題還出現(xiàn)在： http://qe-forge.org/pipermail/pw_forum/2011-October/096758.html； http://www.democritos.it/pipermail/pw_forum/2010-July/017605.html； 以及小木蟲上 http://www.gaoyang168.com/html/201207/4667669.html 附件2：band_FS.x程序需要的input_FS如下： 3 7 9.0728 Sc 16 16 8 1.000000 0.577350 0.000000 0.000000 1.154701 0.000000 0.000000 0.000000 0.628094 附3：非自洽計(jì)算所用的輸入和輸出結(jié)果文件如下： 3. 設(shè)定nbnd=16 輸入文件 &control calculation='nscf', prefix='Sc' pseudo_dir = '/home/users/spclibtt/home/yexq/shanghai-opt/pw-work/pseudo/', outdir='/home/users/spclibtt/home/yexq/shanghai-opt/pw-work/environment/tmp/' / &system ibrav = 0, nat= 2, ntyp= 1, ecutwfc = 90, ecutrho = 400.00, nbnd=16 / &electrons diagonalization='cg' mixing_beta = 0.7 conv_thr = 1.0d-10 / #&CELL #cell_dynamics= 'damp-pr' # press=0 #/ ATOMIC_SPECIES Sc 44.9559 Sc.pbe-nsp-van.UPF CELL_PARAMETERS {bohr} 6.254820382 0.00000000 0.00000000 -3.127410191 5.41683334 0.00000000 0.000000000 0.00000000 9.958412336 ATOMIC_POSITIONS {crystal} Sc 0.3333333333333286 0.6666666666666714 0.2500000000000000 Sc 0.6666666666666714 0.3333333333333286 0.7500000000000000 K_POINTS 2601 0.000000 0.000000 0.000000 1.00 0.000000 0.000000 0.078512 1.00 0.000000 0.000000 0.157024 1.00 0.000000 0.000000 0.235535 1.00 0.000000 0.000000 0.314047 1.00 0.000000 0.000000 0.392559 1.00 ..... 輸出文件 Program PWSCF v.5.0.2 (svn rev. 9392) starts on 13Mar2013 at 11:17:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... Reading input from standard input Atomic positions and unit cell read from directory: /home/users/spclibtt/home/yexq/shanghai-opt/pw-work/environment/tmp/Sc.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 59 22 2846 2423 554 Max 67 60 23 2855 2438 561 Sum 1069 955 361 45639 38911 8929 bravais-lattice index = 0 lattice parameter (alat) = 6.2548 a.u. unit-cell volume = 337.4042 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 22.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 90.0000 Ry charge density cutoff = 400.0000 Ry #應(yīng)該用到900嗎？ Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 6.254820 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.592118 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.628094 ) PseudoPot. # 1 for Sc read from file: /home/users/spclibtt/home/yexq/shanghai-opt/pw-work/pseudo/Sc.pbe-nsp-van.UPF MD5 check sum: ff19847cdcb3487ca1f25e4b0e9f43ec Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated by new atomic code, or converted to UPF format Using radial grid of 849 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 atomic species valence mass pseudopotential Sc 11.00 44.95590 Sc( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Sc tau( 1) = ( 0.0000000 0.5773503 0.3980295 ) 2 Sc tau( 2) = ( 0.5000000 0.2886751 1.1940885 ) number of k points= 2601 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 45639 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 38911 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 318, 16) NL pseudopotentials 0.17 Mb ( 318, 36) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2855) G-vector shells 0.01 Mb ( 1357) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.00 Mb ( 16, 16) Each The potential is recalculated from file : /home/users/spclibtt/home/yexq/shanghai-opt/pw-work/environment/tmp/Sc.save/charge-density.dat Starting wfc are 20 randomized atomic wfcs total cpu time spent up to now is 1.3 secs per-process dynamical memory: 13.6 Mb Band Structure Calculation #【啟動(dòng)了Band Structure Calculation ，但特征值不收斂】 CG style diagonalization c_bands: 1 eigenvalues not converged #這是什么錯(cuò)誤 c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged .........#【略去n個(gè)...eigenvalues not converged】 c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.55E-13, avg # of iterations = 57.3 total cpu time spent up to now is 3955.9 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied, lowest unoccupied level (ev): 9.9643 8.6137 Writing output data file Sc.save init_run : 0.50s CPU 0.67s WALL ( 1 calls) electrons : 3824.17s CPU 3954.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 3824.16s CPU 3954.62s WALL ( 1 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 1 calls) newd : 0.04s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 1.08s CPU 1.03s WALL ( 2601 calls) ccgdiagg : 3501.84s CPU 3601.94s WALL ( 12559 calls) wfcrot : 317.80s CPU 319.55s WALL ( 12559 calls) Called by *cgdiagg: h_psi : 2831.31s CPU 2893.42s WALL ( 2168039 calls) s_psi : 201.42s CPU 204.42s WALL ( 4323519 calls) cdiaghg : 4.95s CPU 5.16s WALL ( 12559 calls) Called by h_psi: add_vuspsi : 115.68s CPU 118.56s WALL ( 2168039 calls) General routines calbec : 507.36s CPU 523.06s WALL ( 4323519 calls) fft : 0.08s CPU 0.09s WALL ( 13 calls) ffts : 0.00s CPU 0.00s WALL ( 1 calls) fftw : 2282.87s CPU 2296.81s WALL ( 4733656 calls) interpolate : 0.00s CPU 0.00s WALL ( 1 calls) davcio : 0.14s CPU 10.04s WALL ( 2601 calls) Parallel routines fft_scatter : 1293.12s CPU 1310.33s WALL ( 4733670 calls) PWSCF : 1h 3m CPU 1h 6m WALL This run was terminated on: 12:24:32 13Mar2013 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= |
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goldenfisher
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參見(jiàn)http://www.democritos.it/piperma ... ovember/007832.html 當(dāng)然，費(fèi)米面的問(wèn)題我在那個(gè)貼子里也是無(wú)能為力的。。。 |
3樓2013-03-13 15:32:32
xiaoqiu007
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做的是非自洽計(jì)算，沒(méi)找到estimated scf accuracy語(yǔ)句； 奇怪的是如果設(shè)置nbnd=8,則不會(huì)出現(xiàn) c_bands: 1 eigenvalues not converged 的情況。 另外，請(qǐng)問(wèn)計(jì)算費(fèi)米面之前，是不是要用PWscf對(duì)結(jié)構(gòu)進(jìn)行很好的優(yōu)化，然后再做自洽，非自洽運(yùn)算？ 可不可以VASP優(yōu)化，(利用VASP優(yōu)化得到的位置形狀)PWscf自洽及其后續(xù)計(jì)算? |
4樓2013-03-13 22:09:02
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