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provels金虫 (正式写手)
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[求助]
error when running pw.x
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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 0 0 0 0 0 0 Max 1 1 1 5 5 5 Sum 1 1 1 5 5 5 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine allocate_fft (1): wrong ngm %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 不知道问题在哪 错误不明确 QE 新手 求教 在LOG FILE 中， application called MPI_Abort(MPI_COMM_WORLD, 0) - process 4 application called MPI_Abort(MPI_COMM_WORLD, 0) - process 1 application called MPI_Abort(MPI_COMM_WORLD, 0) - process 3 application called MPI_Abort(MPI_COMM_WORLD, 0) - process 2 application called MPI_Abort(MPI_COMM_WORLD, 0) - process 6 application called MPI_Abort(MPI_COMM_WORLD, 0) - process 7 application called MPI_Abort(MPI_COMM_WORLD, 0) - process 5 application called MPI_Abort(MPI_COMM_WORLD, 0) - process 1 多谢！！！ |
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provels
金虫 (正式写手)
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- 专业: 凝聚态物性 II ：电子结构
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编译没问题 # self-consistent calculation # cat > alas.scf.in << EOF &control calculation='scf' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='alas', pseudo_dir = '/home/x_weisu/noback/weiwei/yunguo/raman/mos', outdir='/home/x_weisu/noback/weiwei/yunguo/raman/mos' / &system nosym = .false., ibrav= 4, celldm(1)=0.23372 ,celldm(3) =5.03366, nat= 3, ntyp= 2, ecutwfc = 37 occupations='smearing', smearing='mp' degauss=0.00367 / &electrons conv_thr = 1.0d-8 mixing_beta = 0.7 / ATOMIC_SPECIES S 32.06 S.pbe-n-rrkjus_psl.0.1.UPF Mo 95.96 Mo.pbe-spn-rrkjus_psl.0.2.UPF ATOMIC_POSITIONS S 0.9999999933631344 0.0000000035897103 0.4023766108613526 S 0.9999999964301295 0.0000000066521953 0.5976233891367776 Mo 0.6666666768734000 0.3333333230914300 0.5000000000018697 K_POINTS {automatic} 6 6 1 0 0 0 EOF mpprun /software/testing/espresso/5.0.2/build01/bin/pw.x < alas.scf.in > alas.scf.out |
3楼2013-08-16 18:14:35
provels
金虫 (正式写手)
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帮我看看哪有问题？？？ phonon at Gamma point #### phonons of AlAs at Gamma &inputph tr2_ph=1.0d-12, prefix='alas', trans=.true., epsil=.true., lraman=.true., elop=.true., amass(1)=32.06, amass(2)=95.96, outdir='./', fildyn='alas.dynG', fildrho='alas.drho', / 0.0 0.0 0.0 ########### 多谢！！！ log file: _________________________________________________________ Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 22 7 1782 1782 309 Max 23 23 8 1799 1799 318 Sum 367 367 121 28719 28719 5021 Check: negative/imaginary core charge= -0.000014 0.000000 negative rho (up, down): 0.119E-02 0.000E+00 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine phq_readin (1): %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |
6楼2013-08-16 21:13:11