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趙奇一新蟲 (小有名氣)
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[求助]
第一次運(yùn)用QE計(jì)算貌似出現(xiàn)問題，求解答 已有3人參與
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昨天剛把QE安裝，完成，想模仿論壇里一個(gè)朋友的計(jì)算過程進(jìn)行一次運(yùn)算，求解決。首先建立一個(gè)純文本文檔，內(nèi)容直接將這位朋友編輯好的粘貼過來，內(nèi)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 執(zhí)行的命令為：$espresso-5.3.2/bin/pw.x<si.scf.in>si.scf.out 輸入終端顯示的結(jié)果為： zhaoqiyi@zhaoqiyi-HP-G42-Notebook-PC:~$ espresso-5.1.2/bin/pw.x<si.scf.in>si.scf.out STOP 1 同時(shí)產(chǎn)生的一個(gè)文檔si.scf.out，這個(gè)應(yīng)該是輸出文件吧，里邊顯示的內(nèi)容為： 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 ... 請問這是我軟件沒安裝好？還是說我用的編譯器不合適（因?yàn)檎搲镉信笥颜f我不應(yīng)該用gfortran而應(yīng)該用intel編譯器） |
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KalaShayminS
鐵桿木蟲 (著名寫手)
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2樓2015-06-13 20:18:57
趙奇一
新蟲 (小有名氣)
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3樓2015-06-13 21:14:47
感謝參與，應(yīng)助指數(shù) +1
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本帖內(nèi)容被屏蔽 |
4樓2015-06-13 21:16:38
KalaShayminS
鐵桿木蟲 (著名寫手)
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5樓2015-06-13 21:22:04
趙奇一
新蟲 (小有名氣)
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通過您的說法我按照自己的理解操作了一下，這次輸出文件內(nèi)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. =------------------------------------------------------------------------------= 這次應(yīng)該對了吧... |
6樓2015-06-13 21:42:28
KalaShayminS
鐵桿木蟲 (著名寫手)
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7樓2015-06-13 23:58:56
趙奇一
新蟲 (小有名氣)
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謝謝您一直耐心幫我，我對這個(gè)一竅不通，看手冊總怕理解不到位，所以想從照貓畫虎開始理解。 我想再請教一下計(jì)算步驟的事。對應(yīng)研究對象確定之后，這位朋友是計(jì)算能帶的步驟是這樣的：1.scf.2nscf.3.band計(jì)算4.編輯bands.5.畫圖 想請問您一下，是不是所有的計(jì)算前兩個(gè)步驟都是一樣的？比方說我打算計(jì)算聲子譜。第一步計(jì)算的內(nèi)容也是scf.第二步計(jì)算nscf。第三步就是phonon計(jì)算。第四步編輯phonon.第五步畫圖 我這么對應(yīng)過來不知道正確不正確？ 還有，這位朋友在前三步采用的功能都是pw.x 我想知道一下是不是計(jì)算方面都采用pw.x或者說計(jì)算的內(nèi)容和功能有對應(yīng)關(guān)系？ |
8樓2015-06-14 08:53:31
KalaShayminS
鐵桿木蟲 (著名寫手)
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9樓2015-06-14 10:42:22
趙奇一
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10樓2015-06-14 14:17:37
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