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[求助]
第一次运用QE计算貌似出现问题，求解答 已有3人参与
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昨天刚把QE安装，完成，想模仿论坛里一个朋友的计算过程进行一次运算，求解决。首先建立一个纯文本文档，内容直接将这位朋友编辑好的粘贴过来，内容如下： &CONTROL calculation = 'scf' , outdir = './' , pseudo_dir = './' , prefix = 'silicon' , / &SYSTEM ibrav = 2, celldm(1) = 10.2, nat = 2, ntyp = 1, ecutwfc = 12.0 , nbnd = 8, exxdiv_treatment = 'gygi-baldereschi' , / &ELECTRONS / ATOMIC_SPECIES Si 28.08600 Si.vbc.UPF ATOMIC_POSITIONS Si 0.000000000 0.000000000 0.000000000 Si 0.250000000 0.250000000 0.250000000 K_POINTS 2 0.250000000 0.250000000 0.750000000 3.000000000 0.250000000 0.250000000 0.250000000 1.000000000 执行的命令为：$espresso-5.3.2/bin/pw.x<si.scf.in>si.scf.out 输入终端显示的结果为： zhaoqiyi@zhaoqiyi-HP-G42-Notebook-PC:~$ espresso-5.1.2/bin/pw.x<si.scf.in>si.scf.out STOP 1 同时产生的一个文档si.scf.out，这个应该是输出文件吧，里边显示的内容为： Program PWSCF v.5.1.2 starts on 13Jun2015 at 19:54:28 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 Serial version Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat 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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine readpp (2): file ./Si.vbc.UPF not found %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... 请问这是我软件没安装好？还是说我用的编译器不合适（因为论坛里有朋友说我不应该用gfortran而应该用intel编译器） |
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通过您的说法我按照自己的理解操作了一下，这次输出文件内容如下： Program PWSCF v.5.1.2 starts on 13Jun2015 at 21:23:55 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 Serial version Waiting for input... Reading input from standard input Message from routine read_cards : DEPRECATED: no units specified in ATOMIC_POSITIONS card Message from routine read_cards : ATOMIC_POSITIONS: units set to alat 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 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 163 163 55 1459 1459 283 bravais-lattice index = 2 lattice parameter (alat) = 10.2000 a.u. unit-cell volume = 265.3020 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 12.0000 Ry charge density cutoff = 48.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 10.200000 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) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file: ./Si.vbc.UPF MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) 24 Sym. Ops. (no inversion) found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) number of k points= 2 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000 k( 2) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000 Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 186, 8) NL pseudopotentials 0.02 Mb ( 186, 8) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 1459) G-vector shells 0.00 Mb ( 43) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 186, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 8) Arrays for rho mixing 0.41 Mb ( 3375, 8) Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 randomized atomic wfcs total cpu time spent up to now is 0.2 secs per-process dynamical memory: 0.9 Mb Self-consistent Calculation iteration # 1 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.13E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -15.79061120 Ry Harris-Foulkes estimate = -15.81245447 Ry estimated scf accuracy < 0.06480176 Ry iteration # 2 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -15.79439438 Ry Harris-Foulkes estimate = -15.79462247 Ry estimated scf accuracy < 0.00199531 Ry iteration # 3 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 2.0 total cpu time spent up to now is 0.2 secs total energy = -15.79448815 Ry Harris-Foulkes estimate = -15.79449057 Ry estimated scf accuracy < 0.00005518 Ry iteration # 4 ecut= 12.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-07, avg # of iterations = 3.0 total cpu time spent up to now is 0.2 secs End of self-consistent calculation k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev): -2.9158 -0.0646 2.6800 4.0362 7.8014 10.7870 12.1284 12.3531 k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev): -4.8695 2.3799 5.5379 5.5379 8.3832 9.8755 9.8755 13.2658 highest occupied, lowest unoccupied level (ev): 5.5379 7.8014 ! total energy = -15.79449575 Ry Harris-Foulkes estimate = -15.79449586 Ry estimated scf accuracy < 0.00000029 Ry The total energy is the sum of the following terms: one-electron contribution = 4.83385594 Ry hartree contribution = 1.08418036 Ry xc contribution = -4.81277347 Ry ewald contribution = -16.89975858 Ry convergence has been achieved in 4 iterations Writing output data file silicon.save init_run : 0.04s CPU 0.06s WALL ( 1 calls) electrons : 0.05s CPU 0.05s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 0.03s CPU 0.03s WALL ( 5 calls) sum_band : 0.00s CPU 0.01s WALL ( 5 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 5 calls) mix_rho : 0.00s CPU 0.00s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 22 calls) cegterg : 0.03s CPU 0.03s WALL ( 10 calls) Called by *egterg: h_psi : 0.02s CPU 0.02s WALL ( 32 calls) g_psi : 0.00s CPU 0.00s WALL ( 20 calls) cdiaghg : 0.00s CPU 0.01s WALL ( 28 calls) Called by h_psi: add_vuspsi : 0.00s CPU 0.00s WALL ( 32 calls) General routines calbec : 0.00s CPU 0.00s WALL ( 32 calls) fft : 0.00s CPU 0.00s WALL ( 21 calls) fftw : 0.02s CPU 0.02s WALL ( 498 calls) davcio : -0.00s CPU 0.00s WALL ( 2 calls) PWSCF : 0.16s CPU 0.30s WALL This run was terminated on: 21:23:55 13Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= 这次应该对了吧... |
6楼2015-06-13 21:42:28
2楼2015-06-13 20:18:57
感谢参与，应助指数 +1
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4楼2015-06-13 21:16:38
5楼2015-06-13 21:22:04
