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[求助]
运行pw-gpu 结果好像不正确 个人也不会读输出文件 不清楚具体含义 请大神指点
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输入文件： &control calculation = 'vc-relax' prefix='Na2Fe2As2O', pseudo_dir ='/home/jin/projects/asc14/suanli/test2/workload1/workload2-upf' outdir='./tmp' etot_conv_thr = 1.0E-5 , forc_conv_thr = 1.0D-4 tprnfor=.TRUE. disk_io='none' / &system ibrav=7, celldm(1) =7.691188393, celldm(3)=3.756265356, nat=7, ntyp=5, ecutwfc=40, ecutrho=480, occupations='smearing',smearing='gaussian',degauss=0.002, nspin=2 starting_magnetization(2)=0.125 starting_magnetization(3)=-0.125 ! nbnd=35 ! lda_plus_u=.TRUE. ! Hubbard_U(2)=6.0 / &electrons electron_maxstep=300 mixing_beta = 0.3 conv_thr = 1.0d-10 / &ions bfgs_ndim= 3, ion_dynamics='bfgs' pot_extrapolation = 'second_order' , wfc_extrapolation = 'second_order' / &CELL cell_dynamics = 'bfgs' / ATOMIC_SPECIES Na 22.99 Na.pw91-sp-van_ak.UPF Fe1 55.845 Fe.pw91-sp-van_ak.UPF Fe2 55.845 Fe.pw91-sp-van_ak.UPF As 74.92 As.pw91-n-van.UPF O 16.00 O.pw91-van_ak.UPF ATOMIC_POSITIONS {angstrom} Na 0.0000000000 0.0000000000 4.7989032000 Na 0.0000000000 0.0000000000 10.4890968000 Fe1 0.0000000000 -2.0350000000 7.6440000000 Fe2 2.0350000000 0.0000000000 7.6440000000 As 0.0000000000 0.0000000000 1.8529056000 As 0.0000000000 0.0000000000 13.4350944000 O 0.0000000000 0.0000000000 7.6440000000 K_POINTS {automatic} 4 4 4 1 1 1 npool=2 输出文件： ******************************************************************* GPU-accelerated Quantum ESPRESSO (svn rev. unknown) (parallel: Y , MAGMA : N ) ******************************************************************* Program PWSCF v.5.0.2 (svn rev. 9392) starts on 18Mar2014 at 15:52:45 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 & OpenMP), running on 128 processor cores Number of MPI processes: 4 Threads/MPI process: 32 R & G space division: proc/nbgrp/npool/nimage = 4 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 Reading input from qe-workload/workload1/relax.in Warning: card NPOOL=2 ignored 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1094 363 109 37881 7256 1191 Max 1095 364 110 37883 7275 1192 Sum 4379 1455 437 151529 29071 4767 bravais-lattice index = 7 lattice parameter (alat) = 7.6912 a.u. unit-cell volume = 854.4893 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 5 number of electrons = 66.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 480.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW GGX GGC ( 1 4 2 2 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 7.691188 celldm(2)= 0.000000 celldm(3)= 3.756265 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 0.500000 -0.500000 1.878133 ) a(2) = ( 0.500000 0.500000 1.878133 ) a(3) = ( -0.500000 -0.500000 1.878133 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.266222 ) b(3) = ( -1.000000 0.000000 0.266222 ) PseudoPot. # 1 for Na read from file: /home/QE/espresso-5.0.2/qe-workload/workload1/workload1-upf/Na.pw91-sp-van_ak.UPF MD5 check sum: 3208cb13a3251b003defc34f662af023 Pseudo is Ultrasoft, Zval = 9.0 Generated by new atomic code, or converted to UPF format Using radial grid of 819 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 = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 2 for Fe read from file: /home/QE/espresso-5.0.2/qe-workload/workload1/workload1-upf/Fe.pw91-sp-van_ak.UPF MD5 check sum: f4bba93a7cc8cd1f5b3790ec7f8f1f20 Pseudo is Ultrasoft, Zval = 16.0 Generated by new atomic code, or converted to UPF format Using radial grid of 861 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 3 for Fe read from file: /home/QE/espresso-5.0.2/qe-workload/workload1/workload1-upf/Fe.pw91-sp-van_ak.UPF MD5 check sum: f4bba93a7cc8cd1f5b3790ec7f8f1f20 Pseudo is Ultrasoft, Zval = 16.0 Generated by new atomic code, or converted to UPF format Using radial grid of 861 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 4 for As read from file: /home/QE/espresso-5.0.2/qe-workload/workload1/workload1-upf/As.pw91-n-van.UPF MD5 check sum: e229dc2d36d87f47e336bca01d6f4d33 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated by new atomic code, or converted to UPF format Using radial grid of 875 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 PseudoPot. # 5 for O read from file: /home/QE/espresso-5.0.2/qe-workload/workload1/workload1-upf/O.pw91-van_ak.UPF MD5 check sum: afa2cba87b59f62dd86bf02dca5c457b Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential Na 9.00 22.99000 Na( 1.00) Fe1 16.00 55.84500 Fe( 1.00) Fe2 16.00 55.84500 Fe( 1.00) As 5.00 74.92000 As( 1.00) O 6.00 16.00000 O ( 1.00) Starting magnetic structure atomic species magnetization Na 0.000 Fe1 0.125 Fe2 -0.125 As 0.000 O 0.000 8 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Na tau( 1) = ( 0.0000000 0.0000000 1.1790912 ) 2 Na tau( 2) = ( 0.0000000 0.0000000 2.5771726 ) 3 Fe1 tau( 3) = ( 0.0000000 -0.4999998 1.8781319 ) 4 Fe2 tau( 4) = ( 0.4999998 0.0000000 1.8781319 ) 5 As tau( 5) = ( 0.0000000 0.0000000 0.4552592 ) 6 As tau( 6) = ( 0.0000000 0.0000000 3.3010047 ) 7 O tau( 7) = ( 0.0000000 0.0000000 1.8781319 ) number of k points= 34 gaussian smearing, width (Ry)= 0.0020 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0665555), wk = 0.0312500 k( 2) = ( -0.2500000 0.0000000 0.1331109), wk = 0.0625000 k( 3) = ( 0.5000000 0.0000000 -0.0665555), wk = 0.0625000 k( 4) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 5) = ( -0.2500000 0.2500000 0.1996664), wk = 0.1250000 k( 6) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0625000 k( 7) = ( 0.2500000 0.2500000 0.0665555), wk = 0.1250000 k( 8) = ( 0.5000000 -0.5000000 -0.1996664), wk = 0.0625000 k( 9) = ( 0.2500000 -0.5000000 -0.1331109), wk = 0.0625000 k( 10) = ( 0.0000000 0.0000000 0.1996664), wk = 0.0312500 k( 11) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.0000000 -0.2500000 -0.1331109), wk = 0.0625000 k( 13) = ( 0.0000000 0.5000000 0.0665555), wk = 0.0625000 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 15) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0625000 k( 16) = ( -0.5000000 0.2500000 0.1331109), wk = 0.0625000 k( 17) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.0000000 0.0000000 0.0665555), wk = 0.0312500 k( 19) = ( -0.2500000 0.0000000 0.1331109), wk = 0.0625000 k( 20) = ( 0.5000000 0.0000000 -0.0665555), wk = 0.0625000 k( 21) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 22) = ( -0.2500000 0.2500000 0.1996664), wk = 0.1250000 k( 23) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0625000 k( 24) = ( 0.2500000 0.2500000 0.0665555), wk = 0.1250000 k( 25) = ( 0.5000000 -0.5000000 -0.1996664), wk = 0.0625000 k( 26) = ( 0.2500000 -0.5000000 -0.1331109), wk = 0.0625000 k( 27) = ( 0.0000000 0.0000000 0.1996664), wk = 0.0312500 k( 28) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0312500 k( 29) = ( 0.0000000 -0.2500000 -0.1331109), wk = 0.0625000 k( 30) = ( 0.0000000 0.5000000 0.0665555), wk = 0.0625000 k( 31) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 32) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0625000 k( 33) = ( -0.5000000 0.2500000 0.1331109), wk = 0.0625000 k( 34) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0312500 Dense grid: 151529 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 29071 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 918, 40) NL pseudopotentials 1.34 Mb ( 918, 96) Each V/rho on FFT grid 9.61 Mb ( 314928, 2) Each G-vector array 0.29 Mb ( 37883) G-vector shells 0.29 Mb ( 37883) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.24 Mb ( 918, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each <psi_i|beta_j> matrix 0.06 Mb ( 96, 40) Arrays for rho mixing 38.44 Mb ( 314928, 8) Initial potential from superposition of free atoms starting charge 63.99761, renormalised to 66.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 1431.8 secs per-process dynamical memory: 157.9 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 5730.2 secs WARNING: integrated charge= 65.64162347, expected= 66.00000000 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine electrons (1): charge is wrong %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1) |
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