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zhuguomin1

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注册: 2010-03-12

[交流] 【求助】pwscf结构优化中结果出的怪异啊已有4人参与

Program PWSCF    v.4.0.4  starts ...
   Today is 30Jul2010 at 21:16: 7

   Parallel version (MPI)

   Number of processors in use:    16
   R & G space division:  proc/pool = 16

   For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW

   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
Warning: card  &IONS ignored
Warning: card    UPSCALE=10 ignored
Warning: card  / ignored

   Iterative solution of the eigenvalue problem

   a parallel distributed memory algorithm will be used,
   eigenstates matrixes will be distributed block like on
   ortho sub-group = 4* 4 procs

   Planes per process (thick) : nr3 = 32 npp = 2 ncplane =46656
   Planes per process (smooth): nr3s= 24 npps= 2 ncplanes=25600

   Proc/  planes cols    G planes cols G    columns  G
   Pool    (dense grid)    (smooth grid)    (wavefct grid)
   1    2 2221 45985 2 1112 16218 328    2624
   2    2 2221 45985 2 1112 16214 330    2624
   3    2 2221 45985 2 1112 16214 330    2624
   4    2 2221 45985 2 1112 16208 330    2624
   5    2 2221 45985 2 1112 16208 330    2624
   6    2 2221 45985 2 1112 16204 330    2624
   7    2 2221 45985 2 1111 16203 330    2624
   8    2 2223 45985 2 1111 16203 330    2624
   9    2 2223 45985 1 1111 16201 330    2624
   10    2 2223 45985 1 1111 16199 330    2624
   11    2 2223 45985 1 1111 16201 330    2624
   12    2 2222 45984 1 1111 16205 329    2623
   13    2 2222 45984 1 1111 16211 329    2623
   14    2 2222 45984 1 1112 16212 329    2623
   15    2 2222 45984 1 1112 16216 329    2623
   16    2 2222 45984 1 1112 16216 329    2623
   tot    32  35549 735755 24  17785 259333 5273 41979

   Title:
   vnt3b_allout

   bravais-lattice index    =          8
   lattice parameter (a_0) =    47.2431  a.u.
   unit-cell volume       = 15394.6347 (a.u.)^3
   number of atoms/cell    =          42
   number of atomic types =          2
   number of electrons    =    240.00
   number of Kohn-Sham states=       144
   kinetic-energy cutoff    =    25.0000  Ry
   charge density cutoff    =    200.0000  Ry
   convergence threshold    =    1.0E-06
   mixing beta             =    0.3000
   number of iterations used =          8  plain    mixing
   Exchange-correlation    =  SLA  PW PBE  PBE (1434)

   celldm(1)=  47.243150  celldm(2)= 1.000000  celldm(3)= 0.146000
   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) = (  0.000000  1.000000  0.000000 )
            a(3) = (  0.000000  0.000000  0.146000 )

   reciprocal axes: (cart. coord. in units 2 pi/a_0)
            b(1) = (  1.000000  0.000000  0.000000 )
            b(2) = (  0.000000  1.000000  0.000000 )
            b(3) = (  0.000000  0.000000  6.849315 )

   PseudoPot. # 1 for V  read from file V.pbe-n-van.UPF
   Pseudo is Ultrasoft + core correction, Zval =  5.0
   Generated by new atomic code, or converted to UPF format
   Using radial grid of  853 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 = 1.000 1.000 1.000
                                                   1.000 1.000

   PseudoPot. # 2 for O  read from file O.pbe-van_bm.UPF
   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
      V             5.00 50.94150    V ( 1.00)
      O             6.00 15.99940    O ( 1.00)

   No symmetry!

Cartesian axes

   site n.    atom                positions (a_0 units)
      1          V tau(  1) = ( 0.2793600 0.6532000 0.0354800  )
      2          V tau(  2) = ( 0.2355200 0.5188000 0.0326800  )
      3          V tau(  3) = ( 0.3670800 0.7059201 0.1081200  )
      4          V tau(  4) = ( 0.4852000 0.7336401 0.1032400  )
      5          V tau(  5) = ( 0.5790400 0.7255601 0.0290000  )
      6          V tau(  6) = ( 0.6656801 0.6165200 0.0390800  )
      7          V tau(  7) = ( 0.6724001 0.5207200 0.1121600  )
      8          V tau(  8) = ( 0.6254000 0.3866400 0.1183600  )
      9          V tau(  9) = ( 0.5578000 0.3130000 0.0461600  )
      10          V tau( 10) = ( 0.4209600 0.2861600 0.0273200  )
      11          V tau( 11) = ( 0.3286800 0.3215600 0.1054000  )
      12          V tau( 12) = ( 0.2359200 0.4228000 0.1058800  )
      13          O tau( 13) = ( 0.6331200 0.6771201 0.0178400  )
      14          O tau( 14) = ( 0.6821201 0.5968800 0.1174800  )
      15          O tau( 15) = ( 0.6810401 0.5397200 0.0346800  )
      16          O tau( 16) = ( 0.6640801 0.4471600 0.1177600  )
      17          O tau( 17) = ( 0.7206401 0.5070000 0.1172400  )
      18          O tau( 18) = ( 0.5777600 0.3216400 0.1224800  )
      19          O tau( 19) = ( 0.6164400 0.3656000 0.0432000  )
      20          O tau( 20) = ( 0.4924800 0.2870800 0.0258800  )
      21          O tau( 21) = ( 0.5712400 0.2589600 0.0372000  )
      22          O tau( 22) = ( 0.3988800 0.2771600 0.1027600  )
      23          O tau( 23) = ( 0.3438800 0.3153600 0.0284400  )
      24          O tau( 24) = ( 0.2854000 0.2773200 0.1012400  )
      25          O tau( 25) = ( 0.2658000 0.3576800 0.1067600  )
      26          O tau( 26) = ( 0.2315600 0.4972000 0.1086000  )
      27          O tau( 27) = ( 0.2146800 0.4428400 0.0309200  )
      28          O tau( 28) = ( 0.2444800 0.5896400 0.0313600  )
      29          O tau( 29) = ( 0.1716000 0.5383200 0.0232400  )
      30          O tau( 30) = ( 0.2978000 0.6608401 0.1118800  )
      31          O tau( 31) = ( 0.3367200 0.7128401 0.0356800  )
      32          O tau( 32) = ( 0.4264000 0.7398801 0.0959200  )
      33          O tau( 33) = ( 0.5733600 0.7328801 0.1058000  )
      34          O tau( 34) = ( 0.5040400 0.7314001 0.0250000  )
      35          O tau( 35) = ( 0.6103600 0.7707201 0.0193600  )
      36          O tau( 36) = ( 0.7265201 0.6394800 0.0247200  )
      37          O tau( 37) = ( 0.4219200 0.2284000 0.0266000  )
      38          O tau( 38) = ( 0.2249600 0.6881601 0.0248400  )
      39          O tau( 39) = ( 0.4848400 0.7968401 0.1164400  )
      40          O tau( 40) = ( 0.6779201 0.3552400 0.1297600  )
      41          O tau( 41) = ( 0.1762400 0.3973600 0.1072800  )
      42          O tau( 42) = ( 0.3500800 0.7668001 0.0957600  )

   number of k points= 3  gaussian broad. (Ry)=  0.0500    ngauss = 1
                     cart. coord. in units 2pi/a_0
      k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000
      k( 2) = ( 0.0000000 0.0000000 1.7123288), wk = 1.0000000
      k( 3) = ( 0.0000000 0.0000000  -3.4246575), wk = 0.5000000

   G cutoff =11307.0145  ( 735755 G-vectors)    FFT grid: (216,216, 32)
   G cutoff = 5653.5072  ( 259333 G-vectors)  smooth grid: (160,160, 24)

   Largest allocated arrays    est. size (Mb)    dimensions
      Kohn-Sham Wavefunctions       4.49 Mb    ( 2045, 144)
      NL pseudopotentials          14.23 Mb    ( 2045, 456)
      Each V/rho on FFT grid       1.42 Mb    (  93312)
      Each G-vector array          0.35 Mb    (  45985)
      G-vector shells                0.13 Mb    (  17253)
   Largest temporary arrays    est. size (Mb)    dimensions
      Auxiliary wavefunctions       17.97 Mb    ( 2045, 576)
      Each subspace H/S matrix       5.06 Mb    ( 576, 576)
      Each matrix    1.00 Mb    ( 456, 144)
      Arrays for rho mixing       11.39 Mb    (  93312, 8)

   Initial potential from superposition of free atoms
   Check: negative starting charge= -0.032810

   starting charge  239.98523, renormalised to  240.00000

   negative rho (up, down):  0.328E-01 0.000E+00
   Starting wfc are  228 atomic wfcs

   total cpu time spent up to now is    20.99 secs

   per-process dynamical memory: 120.3 Mb

   Self-consistent Calculation

   iteration #  1    ecut= 25.00 Ry    beta=0.30
   Davidson diagonalization with overlap
   ethr =  1.00E-02,  avg # of iterations =  2.0

   negative rho (up, down):  0.440E-02 0.000E+00

   total cpu time spent up to now is    57.91 secs

   total energy             = -1284.41099489 Ry
   Harris-Foulkes estimate = -1297.64617558 Ry
   estimated scf accuracy < 28.86246765 Ry

.............................（省去20几步迭代过程）

   iteration # 26    ecut= 25.00 Ry    beta=0.30
   Davidson diagonalization with overlap
   ethr =  6.19E-10,  avg # of iterations =  1.7

   negative rho (up, down):  0.962E-01 0.000E+00

   total cpu time spent up to now is 1341.01 secs

   End of self-consistent calculation
[center]............... k point 省去

         the Fermi energy is -4.5377 ev

! total energy             = -1292.91069674 Ry
   Harris-Foulkes estimate = -1292.91069706 Ry
   estimated scf accuracy <    0.00000044 Ry

   The total energy is the sum of the following terms:

   one-electron contribution = -7653.46541667 Ry
   hartree contribution    =  3899.49457022 Ry
   xc contribution          =  -456.63229250 Ry
   ewald contribution       =  2917.62176618 Ry
   smearing contrib. (-TS) =    0.07067603 Ry

   convergence has been achieved in  26 iterations

   Writing output data file vnt3b_allout.save

   PWSCF       : 22m22.10s CPU time, 22m30.92s wall time

   init_run    : 20.84s CPU
   electrons :  1320.02s CPU

   Called by init_run:
   wfcinit    : 14.53s CPU
   potinit    :    0.98s CPU

   Called by electrons:
   c_bands    :  1087.15s CPU (    26 calls,  41.814 s avg)
   sum_band    : 141.98s CPU (    26 calls, 5.461 s avg)
   v_of_rho    :    9.53s CPU (    27 calls, 0.353 s avg)
   newd       : 76.61s CPU (    27 calls, 2.837 s avg)
   mix_rho    :    2.72s CPU (    26 calls, 0.105 s avg)

   Called by c_bands:
   init_us_2 :    4.54s CPU (    159 calls, 0.029 s avg)
   cegterg    :  1079.21s CPU (    78 calls,  13.836 s avg)

   Called by *egterg:
   h_psi       : 365.06s CPU (    437 calls, 0.835 s avg)
   s_psi       : 40.04s CPU (    437 calls, 0.092 s avg)
   g_psi       :    0.74s CPU (    356 calls, 0.002 s avg)
   cdiaghg    : 577.37s CPU (    434 calls, 1.330 s avg)

   Called by h_psi:
   add_vuspsi : 38.04s CPU (    437 calls, 0.087 s avg)

   General routines
   calbec    : 61.54s CPU (    515 calls, 0.119 s avg)
   cft3s       : 346.69s CPU ( 62591 calls, 0.006 s avg)
   interpolate  :    2.63s CPU (    53 calls, 0.050 s avg)
   davcio    :    0.01s CPU (    237 calls, 0.000 s avg)

   Parallel routines
   fft_scatter  : 258.08s CPU ( 62591 calls, 0.004 s avg)

为啥最后不出现优化好的atom position 啊照理我的初始化构型不可能完美啊而且也没出现以往的（final  energy）但确实计算是正确的吧？

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1楼 2010-07-31 08:14:55

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

condensed

木虫 (著名写手)

应助: 21 (小学生)
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性别: GG
专业: 凝聚态物性 II ：电子结构

看输入文件.

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2楼2010-07-31 09:11:35

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

zhuguomin1

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prefix='vnt3c_ssss',
nstep = 5000,
pseudo_dir = '/home/gmzhu/PSP/',
outdir = '/tmp/gmzhu/21681.node47.vnt3c_ssss',
etot_conv_thr = 5.0d-4,
forc_conv_thr = 2.0d-3,
/
&system
ibrav=8,
nat=42, ntyp=2,
celldm(1) = 47.243149714,
celldm(2) = 1,
celldm(3) = 0.14284,
ecutwfc = 25.0, ecutrho = 200.0
occupations='smearing', smearing='methfessel-paxton', degauss=0.05
/
&electrons
conv_thr =  1.0d-6
mixing_beta = 0.3
/
&ions
upscale=10
/
ATOMIC_SPECIES
V  50.9415 V.pbe-n-van.UPF
O  15.9994 O.pbe-van_bm.UPF

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3楼2010-07-31 09:36:25

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

condensed

木虫 (著名写手)

应助: 21 (小学生)
金币: 3223.5
散金: 44
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性别: GG
专业: 凝聚态物性 II ：电子结构

★ ★
cenwanglai(金币+2):呵呵,热心人. 2010-07-31 10:02:45

汗,你这input写的感觉像是半成品啊.给你个我自己用的参考下...试试吧.

&control
calculation='vc-relax',
restart_mode='from_scratch',
prefix=''
tstress = .true.
tprnfor = .true.
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
nstep =  105  ,
etot_conv_thr = 1.0E-6  ,
forc_conv_thr = 1.0D-5 ,
dt = 50 ,
/
&system
ibrav=  6,
celldm(1) = 8.1489999409810,
celldm(3) = .46246648254083401068,
nat=  12, ntyp= 2,
ecutwfc = 40.0,
ecutrho = 450
occupations = 'smearing',
smearing = 'mp',
degauss = 0.025,
/
&electrons
mixing_beta = 0.7
conv_thr =  1.0d-8
/
&IONS
/
&CELL
cell_dynamics = 'bfgs'
press = 1000
/

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4楼2010-07-31 09:48:20

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖