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newton3915铁杆木虫 (正式写手)
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[求助]
求Au原子模守恒赝势
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| 如题，求Au原子的UPF模守恒赝势 |
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5楼2012-06-25 17:54:14
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2楼2012-06-23 13:29:50
newton3915
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3楼2012-06-23 22:20:27
newton3915
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用这个赝势，scf计算好像进行不下去，就在第一步那就假死了程序 Program PWSCF v.5.0 starts on 26Jun2012 at 16:32:47 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), running on 12 processors R & G space division: proc/pool = 12 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... Reading input from standard input Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Found symmetry operation: I + ( 0.0000 0.0000 -0.3333) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 640 640 174 21073 21073 3014 Max 642 642 175 21074 21074 3015 Sum 7685 7685 2093 252885 252885 36173 bravais-lattice index = 6 lattice parameter (alat) = 28.3459 a.u. unit-cell volume = 11387.8146 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 1 number of electrons = 33.00 number of Kohn-Sham states= 21 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 local-TF mixing Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0) EXX-fraction = 0.00 celldm(1)= 28.345892 celldm(2)= 1.000000 celldm(3)= 0.500000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 2.000000 ) PseudoPot. # 1 for Au read from file: /usr/local/espresso-5.0/pseudo/Au-ncpp.UPF MD5 check sum: 15a0ea9b2ae947e147398c8c9f1aa40e Pseudo is Norm-conserving, Zval = 11.0 NO Using radial grid of 1279 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 atomic species valence mass pseudopotential Au 11.00 196.96657 Au( 1.00) 16 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Au tau( 1) = ( 0.5000000 0.5000000 0.0000000 ) 2 Au tau( 2) = ( 0.5000000 0.5000000 0.3333333 ) 3 Au tau( 3) = ( 0.5000000 0.5000000 0.6666667 ) number of k points= 4 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.5000000 k( 2) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.5000000 k( 3) = ( -0.5000000 -0.5000000 0.6250000), wk = 0.5000000 k( 4) = ( -0.5000000 -0.5000000 0.8750000), wk = 0.5000000 Dense grid: 252885 G-vectors FFT dimensions: ( 100, 100, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 2660, 21) NL pseudopotentials 2.19 Mb ( 2660, 54) Each V/rho on FFT grid 0.76 Mb ( 50000) Each G-vector array 0.16 Mb ( 21074) G-vector shells 0.01 Mb ( 1644) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.41 Mb ( 2660, 84) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each Arrays for rho mixing 6.10 Mb ( 50000, 8) Initial potential from superposition of free atoms Starting from uniform charge Starting wfc are 0 randomized atomic wfcs total cpu time spent up to now is 0.8 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 14.0 |
4楼2012-06-25 16:56:13
