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【求助】晶体结构优化，计算出问题，请大家帮忙！ 已有7人参与
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本人初学PWscf，近日做晶体LiSrAlF6结构的优化，但总是不能优化。现把输入输入文件以及输出文件贴出，请大家帮忙指正。谢谢了！ 注：优化的晶体结构为：P-31C，Z＝2 输入文件： &CONTROL calculation = 'vc-relax' , max_seconds = 150 , outdir = '/root/espresso-4.2/work/Dean/LSAF/temp/' , wfcdir = '/root/espresso-4.2/work/Dean/LSAF/wftemp/' , pseudo_dir = '/root/espresso-4.2/work/Dean/LSAF/pp/' , prefix = 'LSAFS' , lkpoint_dir = .true. , etot_conv_thr = 1.0D-5 , forc_conv_thr = 1.0D-4 , nstep = 100 , tstress = .true. , tprnfor = .true. , dt = 20 , dipfield = .true. , / &SYSTEM ibrav = 4, celldm(1) = 5.0716, celldm(3) = 2.0093, nat = 4, ntyp = 4, ecutwfc = 80 , / &ELECTRONS electron_maxstep = 100, conv_thr = 1.0D-12 , mixing_mode = 'plain' , mixing_beta = 0.7D , / &IONS ion_dynamics = 'bfgs' , pot_extrapolation = 'second_order' , wfc_extrapolation = 'second_order' , upscale = 10D , bfgs_ndim = 1 , trust_radius_max = 0.8D0 , trust_radius_min = 1.0D-3 , trust_radius_ini = 0.5D , / &CELL / ATOMIC_SPECIES Li 6.94100 Li.pbe-n-van.UPF Al 26.98154 Al.pbe-n-van.UPF Sr 87.62000 Sr.pbe-nsp-van.UPF F 18.99840 F.pbe-n-van.UPF ATOMIC_POSITIONS alat Li 0.333000000 0.667000000 0.250000000 Al 0.667000000 0.333000000 0.000000000 Sr 0.000000000 0.000000000 0.000000000 F 0.388000000 0.033000000 0.149000000 K_POINTS automatic 16 16 16 0 0 0 输出文件： Program PWSCF v.4.2 starts on 13Jun2008 at 14:38:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/ ... ng_Quantum-ESPRESSO Parallel version (MPI), running on 1 processors 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... Message from routine iosys: pot_extrapolation='second_order' not available, using 'atomic' Message from routine iosys: wfc_extrapolation='second_order' not available, using 'atomic' Subspace diagonalization in iterative solution of the eigenvalue problem: Too few procs for parallel algorithm: we need at least 4 procs per pool a serial algorithm will be used Planes per process (thick) : nr3 = 32 npp = 32 ncplane = 256 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 32 163 3589 32 163 3589 61 739 bravais-lattice index = 4 lattice parameter (a_0) = 5.0716 a.u. unit-cell volume = 226.9919 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 4 number of electrons = 21.00 number of Kohn-Sham states= 15 kinetic-energy cutoff = 24.0000 Ry charge density cutoff = 96.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE (1434) EXX-fraction = 0.00 nstep = 100 celldm(1)= 5.071600 celldm(2)= 0.000000 celldm(3)= 2.009300 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.009300 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.497686 ) PseudoPot. # 1 for Li read from file Li.pbe-n-van.UPF Pseudo is Ultrasoft + core correction, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 751 points, 2 beta functions with: l(1) = 1 l(2) = 1 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 PseudoPot. # 2 for Al read from file Al.pbe-n-van.UPF Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 893 points, 2 beta functions with: l(1) = 0 l(2) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 PseudoPot. # 3 for Sr read from file Sr.pbe-nsp-van.UPF Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 883 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 8 coefficients, rinner = 1.200 1.200 1.200 1.200 1.200 PseudoPot. # 4 for F read from file F.pbe-n-van.UPF Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated by new atomic code, or converted to UPF format Using radial grid of 799 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200 atomic species valence mass pseudopotential Li 1.00 6.94100 Li( 1.00) Al 3.00 26.98154 Al( 1.00) Sr 10.00 87.62000 Sr( 1.00) F 7.00 18.99840 F ( 1.00) No symmetry found Cartesian axes site n. atom positions (a_0 units) 1 Li tau( 1) = ( 0.3330000 0.6670000 0.2500000 ) 2 Al tau( 2) = ( 0.6670000 0.3330000 0.2500000 ) 3 Sr tau( 3) = ( 0.0000000 0.0000000 0.0000000 ) 4 F tau( 4) = ( 0.3880000 0.0330000 0.1490000 ) number of k points= 2052 gaussian broad. (Ry)= 0.0200 ngauss = 0 Number of k-points >= 100: set verbosity='high' to print them. G cutoff = 62.5463 ( 3589 G-vectors) FFT grid: ( 16, 16, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 462, 15) NL pseudopotentials 0.28 Mb ( 462, 40) Each V/rho on FFT grid 0.13 Mb ( 8192) Each G-vector array 0.03 Mb ( 3589) G-vector shells 0.03 Mb ( 3589) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 462, 60) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each Arrays for rho mixing 1.00 Mb ( 8192, 8) writing wfc files to a dedicated directory Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 20.95922, renormalised to 21.00000 Starting wfc are 25 atomic wfcs total cpu time spent up to now is 43.70 secs per-process dynamical memory: 6.8 Mb Self-consistent Calculation iteration # 1 ecut= 24.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Maximum CPU time exceeded max_seconds = 150.00 elapsed seconds = 172.62 Writing output data file LSAFS.save init_run : 41.13s CPU 42.48s WALL ( 1 calls) electrons : 132.72s CPU 136.88s WALL ( 1 calls) Called by init_run: wfcinit : 36.98s CPU 38.29s WALL ( 1 calls) potinit : 0.63s CPU 0.63s WALL ( 1 calls) Called by electrons: c_bands : 126.74s CPU 130.13s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 3.75s CPU 3.76s WALL ( 4104 calls) cegterg : 121.41s CPU 123.92s WALL ( 2052 calls) Called by *egterg: h_psi : 81.83s CPU 82.92s WALL ( 14227 calls) s_psi : 10.14s CPU 10.22s WALL ( 14227 calls) g_psi : 2.52s CPU 2.54s WALL ( 10123 calls) cdiaghg : 24.87s CPU 25.11s WALL ( 12175 calls) Called by h_psi: add_vuspsi : 11.58s CPU 11.65s WALL ( 14227 calls) General routines calbec : 11.14s CPU 11.16s WALL ( 14227 calls) cft3s : 50.76s CPU 51.36s WALL ( 349215 calls) davcio : 0.05s CPU 1.64s WALL ( 6156 calls) Parallel routines PWSCF : 2m55.02s CPU time, 3m 0.58s WALL time This run was terminated on: 14:41:40 13Jun2008 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------= |
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