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gaods101@163

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[½»Á÷] ¡¾ÇóÖú¡¿pwscf´íÎóÌáʾdiagonalization(ZHEGV*) falied

outÊä³ö£ºProgram PWSCF v.4.2        starts on 23Dec2010 at 10:15:10

     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...
     file Ni.pbe-nd-rrkjus.UPF: wavefunction(s)  4S renormalized

     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 = 320 npp =  320 ncplane =   625
     Planes per process (smooth): nr3s= 216 npps=  216 ncplanes=   324

     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
        1   320    409    82567  216    187    25245     61     5005



     bravais-lattice index     =           12
     lattice parameter (a_0)   =       4.7089  a.u.
     unit-cell volume          =    1134.9842 (a.u.)^3
     number of atoms/cell      =            9
     number of atomic types    =            1
     number of electrons       =        90.00
     number of Kohn-Sham states=          285
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     265.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.2000
     number of iterations used =            8  local-TF  mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
     EXX-fraction              =        0.00

     celldm(1)=   4.708905  celldm(2)=   1.000000  celldm(3)=  12.551612
     celldm(4)=  -0.500000  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 12.551612 )  

     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  0.079671 )  


     PseudoPot. # 1 for Ni read from file Ni.pbe-nd-rrkjus.UPF
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1203 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 0 coefficients


     atomic species   valence    mass     pseudopotential
        Ni            10.00     1.00000     Ni( 1.00)

     Starting magnetic structure
     atomic species   magnetization
        Ni           0.200

     No symmetry found

   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Ni  tau(  1) = (   0.3000000   0.4618802   0.8164967  )
         2           Ni  tau(  2) = (   0.3000000   0.4618802   3.2659867  )
         3           Ni  tau(  3) = (   0.3000000   0.4618802   5.7154768  )
         4           Ni  tau(  4) = (  -0.2000000   0.7505554   0.0000000  )
         5           Ni  tau(  5) = (   0.8000000   0.1732051   1.6329934  )
         6           Ni  tau(  6) = (  -0.7248907   1.6596927   2.4494901  )
         7           Ni  tau(  7) = (   0.2751093   1.0823424   4.0824834  )
         8           Ni  tau(  8) = (  -0.7248907   1.6596927   4.8989801  )
         9           Ni  tau(  9) = (   0.2751093   1.0823424   6.5319735  )

     number of k points=    82  gaussian broad. (Ry)=  0.0100     ngauss =   0
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0123457
        k(    2) = (   0.0000000   0.1283001   0.0000000), wk =   0.0246914
        k(    3) = (   0.0000000   0.2566001   0.0000000), wk =   0.0246914
        k(    4) = (   0.0000000   0.3849002   0.0000000), wk =   0.0246914
        k(    5) = (   0.0000000   0.5132002   0.0000000), wk =   0.0246914
        k(    6) = (   0.1111111   0.0641500   0.0000000), wk =   0.0246914
        k(    7) = (   0.1111111   0.1924501   0.0000000), wk =   0.0246914   
.........
       kµãÊ¡ÂÔÁËЩ

     G cutoff =  148.8421  (  82567 G-vectors)     FFT grid: ( 25, 25,320)
     G cutoff =   67.4002  (  25245 G-vectors)  smooth grid: ( 18, 18,216)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions        13.86 Mb     (   3186, 285)
        NL pseudopotentials             7.88 Mb     (   3186, 162)
        Each V/rho on FFT grid          6.10 Mb     ( 200000,   2)
        Each G-vector array             0.63 Mb     (  82567)
        G-vector shells                 0.03 Mb     (   4350)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        55.42 Mb     (   3186,1140)
        Each subspace H/S matrix       19.83 Mb     (   1140,1140)
        Each matrix      0.70 Mb     (    162, 285)
        Arrays for rho mixing          24.41 Mb     ( 200000,   8)
     writing wfc files to a dedicated directory

     Check: negative/imaginary core charge=   -0.000022    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.000152
     Check: negative starting charge=(component2):   -0.000102

     starting charge   89.99587, renormalised to   90.00000

     negative rho (up, down):  0.152E-03 0.102E-03
     Starting wfc are   54 atomic +  231 random wfc

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from cdiaghg : error #       298
     diagonalization (ZHEGV*) failed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
ÒÔÏÂÊÇÎÒµÄÊä³öÎļþ£º
&CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = './' ,
                      wfcdir = './' ,
                  pseudo_dir = '/home/abc/pwscf/espresso-4.2/pseudo/' ,
                      prefix = 'Ni' ,
               etot_conv_thr = 1.0D-6 ,
               forc_conv_thr = 1.0D-5 ,
                     tstress = .true. ,
/
&SYSTEM
                       ibrav = 12,
                   celldm(1) = 4.70890458,
                   celldm(2) = 1,
                   celldm(3) = 12.5516119789,
                   celldm(4) = -0.5,
                         nat = 9,
                        ntyp = 1,
                     ecutwfc = 30 ,
                     ecutrho = 265 ,
                        nbnd = 285,
                 occupations = 'smearing' ,
                     degauss = 0.01 ,
                  
                    smearing = 'gaussian' ,
                        nspin=2,
    starting_magnetization(1)=0.2,
/
&ELECTRONS
            electron_maxstep = 500,
                 mixing_mode = 'local-TF' ,
                 mixing_beta = 0.2 ,
/
ATOMIC_SPECIES
   Ni    1.00000  Ni.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS crystal
   Ni        0.566666678        0.533333369        0.065051141
   Ni        0.566666678        0.533333369        0.260204565
   Ni        0.566666678        0.533333369        0.455357989
   Ni        0.233333344        0.866666702        0.000000000
   Ni        0.900000011        0.200000035        0.130102282
   Ni        0.233333344        1.916448002        0.195153424
   Ni        0.900000011        1.249781335        0.325255706
   Ni        0.233333344        1.916448002        0.390306847
   Ni        0.900000011        1.249781335        0.52040913
K_POINTS automatic
  9 9 1   0 0 0
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lfhuang

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                     ecutwfc = 30 ,
                     ecutrho = 265 ,
                        nbnd = 285,
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2Â¥2010-12-23 13:15:13
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gaods101@163

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ÒýÓûØÌû:
Originally posted by lfhuang at 2010-12-23 13:15:13:
Â¥Ö÷ÄÜ·ñ˵Ã÷Ò»ÏÂÄúÊäÈëÎļþÀïÃæ£º
                     ecutwfc = 30 ,
                     ecutrho = 265 ,
                        nbnd = 285,
Èý¸ö²ÎÊýΪʲôÕâôÉèÖã¿»¹ÓÐÄúµÄ±àÒëÆ÷£¬Êýѧ¿âÓõÄÊÇ ...

ÄãºÃ:ecutwfcºÍecutrhoÊÇÎÒ¾­¹ý²âÊÔºó¾ö¶¨µÄ£¬Ò»°ãÀ´ËµecutrhoÊÇecutwfcµÄ4±¶£¬µ«ÎÒÉ趨֮ºóÊÕÁ²²»ÊǺܺã¬Ôö¼Óecutwfcµ¼ÖÂÔËËãËٶȺÜÂý£¬ËùÒÔÎÒÔö¼ÓÁËecutrho,nbndÊÇËæ±ãÉ趨µÄ£¬¶àÉÙÎҸоõÎÞËùν£¬¶àÁËÄÜ´ø¶àһЩºÃ¿´Ð©£¬ÉÙÁËÄÜ´øÏ¡ÊèһЩ¡£ÎÒÓõÄÊÇfortran±à¼­Æ÷£¬Äª·ÇÎҵĴíÎó¸úÕâЩÓйأ¿\
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3Â¥2010-12-23 16:10:20
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¡ï ¡ï
zhang668(½ð±Ò+2):¶àл½»Á÷ 2010-12-23 19:02:24
gaods101@163(½ð±Ò+5):ллÄãµÄÒâ¼û£¬ÎÒ¸Õѧ²»ÊÇÌ«¾Ã£¬ºÜ¶à²ÎÊý»¹ÔÚÃþË÷½×¶Î£¬Ï£Íû¶à¶àÖ¸µ¼£¡ 2010-12-24 10:33:12
gaods101@163(½ð±Ò+5): 2011-03-04 20:20:23
ÎÒ¶Ô´ÅÐÔ½ðÊôÌåϵ²»Ì«ÊìϤ£¬²»¹ýÄ㿼ÂÇÒÔÏÂÎÊÌ⣺
1. ÄÜ´øÊDz»ÊÇÌ«¶àÁË
2. ecutwfcÊDz»ÊÇ̫СÁË£¬Ïà¶ÔÓÚÄãÕâô´óµÄÌåϵÀ´Ëµ
3. ØÍÊÆ¶Ôô£¿ºÏÊÊô£¿
4. ÄãÕâ¸öÌåϵÓÅ»¯ÁËô£¿Ã»ÓÅ»¯µÄ»° forc_conv_thr = 1.0D-5 ´ïµÃµ½Ã´£¿
4Â¥2010-12-23 17:51:12
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¡ï ¡ï
zhang668(½ð±Ò+2):¶àл½»Á÷ 2010-12-23 19:02:07
gaods101@163(½ð±Ò+5):лл£¬µÚÒ»´Î·¢Ìû£¬Ã»Ïëµ½Õâô¶àÈ˰ïæ£¬Ì«¸ÐлÁË£¬ÎÒ¸Õѧû¶à¾Ã£¬ºÜ¶à²ÎÊýµÄÉ趨»¹ÔÚÃþË÷Ö®ÖУ¡¶à¶àÕչˣ¡ 2010-12-24 10:31:15
nbnd=285,
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5Â¥2010-12-23 17:55:58
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lfhuang

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¡ï ¡ï
zhang668(½ð±Ò+2):¶àл½»Á÷ 2010-12-23 19:01:56
gaods101@163(½ð±Ò+5):¸ÐлÄã¶à´ÎµÄΪÎÒÌáÒâ¼û£¬ÎÒѧÕâ¸ö²»ÊǺܾ㬺ܶà²ÎÊý»¹ÔÚ̽Ë÷Ö®ÖУ¬Ï£Íû¶à¶à¸øÓèÖ¸µ¼ 2010-12-24 10:34:48
gaods101@163(½ð±Ò+5): 2011-03-04 20:21:05
ÒýÓûØÌû:
Originally posted by gaods101@163 at 2010-12-23 16:10:20:
Ò»°ãÀ´ËµecutrhoÊÇecutwfcµÄ4±¶

Ò»°ãÀ´ËµecutrhoÊÇecutwfcµÄ10±¶(to ultrasoft pseudopotential)
ÒýÓûØÌû:
Originally posted by gaods101@163 at 2010-12-23 16:10:20:
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ÄúµÄÎÊÌâºÜ¿ÉÄÜÊÇnbndÌ«´óÁË¡£

PS: ecutwfc=30»¹ÊÇ¿ÉÒԵģ¬ºÜ³£ÓõÄÒ»¸öÊýÖµ¡£²»¹ý¾ßÌåÈçºÎ»¹µÃ²âÊÔ¡£


6Â¥2010-12-23 18:44:20
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gaods101@163

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ÒýÓûØÌû:
Originally posted by oxox6085 at 2010-12-23 17:51:12:
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2. ecutwfcÊDz»ÊÇ̫СÁË£¬Ïà¶ÔÓÚÄãÕâô´óµÄÌåϵÀ´Ëµ
3. ØÍÊÆ¶Ôô£¿ºÏÊÊô£¿
4. ÄãÕâ¸öÌåϵÓÅ»¯ÁËô£¿Ã»ÓÅ»¯µÄ»° forc_conv_thr = 1.0D- ...

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8Â¥2010-12-24 10:45:42
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gaods101@163

½ð³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
Originally posted by goldenfisher at 2010-12-23 17:55:58:
nbnd=285,
Ì«´óÁË¡£Ô­ÒòÊÇÄãµÄÔ­°ûºÜС£¬µ¹¿Õ¼ä´ó£¬Æ½Ã沨ÊýÄ¿²»¹»¶à£¬¶øÄãµÄnbndÌ«¶à£¬¾ÍÊÇ˵ÄãµÄµ¼´øÊýĿ̫¶àÁË¡£Ò»°ãÄãѡȡµç×ÓÊýµÄ¶þ·ÖÖ®Ò»¼Ó°Ù·ÖÖ®20×ã¹»ÁË¡£nbnd²¢²»ÊÇÔ½´óÔ½ºÃµÄ¡£
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9Â¥2010-12-24 10:47:08
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2010-12-23 21:45   »Ø¸´  
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