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[求助] 求Au原子模守恒贗勢(shì)

如題，求Au原子的UPF模守恒贗勢(shì)

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1樓 2012-06-23 08:07:03

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2樓: Originally posted by souledge at 2012-06-23 13:29:50
未測(cè)試，不保證質(zhì)量，并且理論上該贗勢(shì)比較硬

用這個(gè)贗勢(shì)，scf計(jì)算好像進(jìn)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 matrix    0.02 Mb    (    54, 21)
      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

贊一下

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4樓2012-06-25 16:56:13

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【答案】應(yīng)助回帖

★
感謝參與，應(yīng)助指數(shù) +1
liliangfang: 金幣+1, 謝謝分享 2012-06-23 14:36:31

未測(cè)試，不保證質(zhì)量，并且理論上該贗勢(shì)比較硬

贊一下

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附件 1 : Au.UPF

2012-06-23 13:18:42, 306.75 K

思想重于技巧，內(nèi)涵重于表象

2樓2012-06-23 13:29:50

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引用回帖:

2樓: Originally posted by souledge at 2012-06-23 13:29:50
未測(cè)試，不保證質(zhì)量，并且理論上該贗勢(shì)比較硬

謝謝啦，我測(cè)試一下

贊一下

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3樓2012-06-23 22:20:27

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感謝參與，應(yīng)助指數(shù) +1
franch: 1ST強(qiáng)帖-1, 類(lèi)似回帖請(qǐng)不要點(diǎn)應(yīng)助，，謝謝合作！ 2012-06-25 21:39:43

祝福樓主，一切順利！
祝福樓主，一切順利！
祝福樓主，一切順利！
祝福樓主，一切順利！
祝福樓主，一切順利！
祝福樓主，一切順利！
祝福樓主，一切順利！

贊一下

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5樓2012-06-25 17:54:14

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