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xiaoqiu007

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[求助] Problem - nscf - c_bands: eigenvalues not converged

采用pwscf計(jì)算費(fèi)米面時(shí)，前面若干步順利通過，但在band_FS.x步驟時(shí)報(bào)錯(cuò)

./bands_FS.x < Bands_NSP.out >bands_fs.out
forrtl: severe (59): list-directed I/O syntax error, unit 5, file stdin
Image             PC       Routine          Line       Source
bands_FS.x       0809DB77  Unknown             Unknown  Unknown
bands_FS.x       0809D197  Unknown             Unknown  Unknown
bands_FS.x       08071A96  Unknown             Unknown  Unknown
bands_FS.x       08050B4C  Unknown             Unknown  Unknown
bands_FS.x       080507E7  Unknown             Unknown  Unknown
bands_FS.x       08061C93  Unknown             Unknown  Unknown

請(qǐng)高手賜教。【真不希望該問題無(wú)解】

附1
類似的問題還出現(xiàn)在：
http://qe-forge.org/pipermail/pw_forum/2011-October/096758.html；
http://www.democritos.it/pipermail/pw_forum/2010-July/017605.html；
以及小木蟲上
http://www.gaoyang168.com/html/201207/4667669.html

附件2：band_FS.x程序需要的input_FS如下：
3  7
9.0728
Sc
16 16  8
  1.000000  0.577350  0.000000
  0.000000  1.154701  0.000000
  0.000000  0.000000  0.628094

附3：非自洽計(jì)算所用的輸入和輸出結(jié)果文件如下：

3. 設(shè)定nbnd=16
輸入文件
&control
calculation='nscf',
prefix='Sc'
pseudo_dir = '/home/users/spclibtt/home/yexq/shanghai-opt/pw-work/pseudo/',
outdir='/home/users/spclibtt/home/yexq/shanghai-opt/pw-work/environment/tmp/'
/
&system
ibrav = 0,
nat=  2,
ntyp= 1,
ecutwfc = 90,
ecutrho = 400.00,
nbnd=16
/
&electrons
diagonalization='cg'
mixing_beta = 0.7
conv_thr =  1.0d-10
/
#&CELL
#cell_dynamics= 'damp-pr'
# press=0
#/

ATOMIC_SPECIES
Sc 44.9559 Sc.pbe-nsp-van.UPF

CELL_PARAMETERS {bohr}
6.254820382  0.00000000  0.00000000
-3.127410191  5.41683334  0.00000000
0.000000000  0.00000000  9.958412336

ATOMIC_POSITIONS {crystal}
Sc 0.3333333333333286 0.6666666666666714 0.2500000000000000
Sc 0.6666666666666714 0.3333333333333286 0.7500000000000000
K_POINTS
  2601
0.000000 0.000000 0.000000  1.00
0.000000 0.000000 0.078512  1.00
0.000000 0.000000 0.157024  1.00
0.000000 0.000000 0.235535  1.00
0.000000 0.000000 0.314047  1.00
0.000000 0.000000 0.392559  1.00
.....
輸出文件

   Program PWSCF v.5.0.2 (svn rev. 9392) starts on 13Mar2013 at 11:17:57

   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 16 processors
   R & G space division:  proc/nbgrp/npool/nimage =    16

   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

   Atomic positions and unit cell read from directory:
   /home/users/spclibtt/home/yexq/shanghai-opt/pw-work/environment/tmp/Sc.save/

   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       66    59    22                2846    2423    554
   Max       67    60    23                2855    2438    561
   Sum       1069    955 361             45639 38911 8929

   bravais-lattice index    =          0
   lattice parameter (alat)  =    6.2548  a.u.
   unit-cell volume       =    337.4042 (a.u.)^3
   number of atoms/cell    =          2
   number of atomic types =          1
   number of electrons    =       22.00
   number of Kohn-Sham states=          16
   kinetic-energy cutoff    =    90.0000  Ry
   charge density cutoff    =    400.0000  Ry  #應(yīng)該用到900嗎？
   Exchange-correlation    =  SLA  PW PBE  PBE ( 1 4 3 4 0)
   EXX-fraction             =       0.00

   celldm(1)= 6.254820  celldm(2)= 0.000000  celldm(3)= 0.000000
   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) = (  -0.500000 0.866025 0.000000 )
            a(3) = ( 0.000000 0.000000 1.592118 )

   reciprocal axes: (cart. coord. in units 2 pi/alat)
            b(1) = (  1.000000  0.577350  0.000000 )
            b(2) = (  0.000000  1.154701  0.000000 )
            b(3) = (  0.000000  0.000000  0.628094 )

   PseudoPot. # 1 for Sc read from file:
   /home/users/spclibtt/home/yexq/shanghai-opt/pw-work/pseudo/Sc.pbe-nsp-van.UPF
   MD5 check sum: ff19847cdcb3487ca1f25e4b0e9f43ec
   Pseudo is Ultrasoft + core correction, Zval = 11.0
   Generated by new atomic code, or converted to UPF format
   Using radial grid of  849 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  6 coefficients,  rinner = 1.200 1.200 1.200
                                                   1.200 1.200

   atomic species valence mass    pseudopotential
      Sc          11.00 44.95590    Sc( 1.00)

   24 Sym. Ops., with inversion, found (12 have fractional translation)

Cartesian axes

   site n.    atom                positions (alat units)
      1          Sc  tau( 1) = ( 0.0000000 0.5773503 0.3980295  )
      2          Sc  tau( 2) = ( 0.5000000 0.2886751 1.1940885  )

   number of k points=  2601

   Number of k-points >= 100: set verbosity='high' to print them.

   Dense  grid: 45639 G-vectors    FFT dimensions: (  40,  40,  64)

   Smooth grid: 38911 G-vectors    FFT dimensions: (  40,  40,  64)

   Largest allocated arrays    est. size (Mb)    dimensions
      Kohn-Sham Wavefunctions       0.08 Mb    ( 318, 16)
      NL pseudopotentials          0.17 Mb    ( 318, 36)
      Each V/rho on FFT grid       0.10 Mb    ( 6400)
      Each G-vector array          0.02 Mb    ( 2855)
      G-vector shells                0.01 Mb    ( 1357)
   Largest temporary arrays    est. size (Mb)    dimensions
      Each subspace H/S matrix       0.00 Mb    (  16,  16)
      Each matrix    0.01 Mb    (    36, 16)

   The potential is recalculated from file :
   /home/users/spclibtt/home/yexq/shanghai-opt/pw-work/environment/tmp/Sc.save/charge-density.dat

   Starting wfc are 20 randomized atomic wfcs

   total cpu time spent up to now is       1.3 secs

   per-process dynamical memory: 13.6 Mb

   Band Structure Calculation #【啟動(dòng)了Band Structure Calculation ，但特征值不收斂】
   CG style diagonalization
   c_bands:  1 eigenvalues not converged  #這是什么錯(cuò)誤
   c_bands:  1 eigenvalues not converged
   c_bands:  2 eigenvalues not converged
   c_bands:  3 eigenvalues not converged
  .........#【略去n個(gè)...eigenvalues not converged】
   c_bands:  2 eigenvalues not converged
   c_bands:  3 eigenvalues not converged
   c_bands:  2 eigenvalues not converged
   c_bands:  2 eigenvalues not converged
   c_bands:  1 eigenvalues not converged
   c_bands:  1 eigenvalues not converged

   ethr =  4.55E-13,  avg # of iterations = 57.3

   total cpu time spent up to now is    3955.9 secs

   End of band structure calculation

   Number of k-points >= 100: set verbosity='high' to print the bands.

   highest occupied, lowest unoccupied level (ev):    9.9643 8.6137

   Writing output data file Sc.save

   init_run    :    0.50s CPU    0.67s WALL (    1 calls)
   electrons : 3824.17s CPU 3954.63s WALL (    1 calls)

   Called by init_run:
   wfcinit    :    0.00s CPU    0.00s WALL (    1 calls)
   potinit    :    0.11s CPU    0.11s WALL (    1 calls)

   Called by electrons:
   c_bands    : 3824.16s CPU 3954.62s WALL (    1 calls)
   v_of_rho    :    0.08s CPU    0.09s WALL (    1 calls)
   newd       :    0.04s CPU    0.04s WALL (    1 calls)

   Called by c_bands:
   init_us_2 :    1.08s CPU    1.03s WALL ( 2601 calls)
   ccgdiagg    : 3501.84s CPU 3601.94s WALL ( 12559 calls)
   wfcrot    : 317.80s CPU 319.55s WALL ( 12559 calls)

   Called by *cgdiagg:
   h_psi       : 2831.31s CPU 2893.42s WALL ( 2168039 calls)
   s_psi       : 201.42s CPU 204.42s WALL ( 4323519 calls)
   cdiaghg    :    4.95s CPU    5.16s WALL ( 12559 calls)

   Called by h_psi:
   add_vuspsi : 115.68s CPU 118.56s WALL ( 2168039 calls)

   General routines
   calbec    : 507.36s CPU 523.06s WALL ( 4323519 calls)
   fft       :    0.08s CPU    0.09s WALL (    13 calls)
   ffts       :    0.00s CPU    0.00s WALL (    1 calls)
   fftw       : 2282.87s CPU 2296.81s WALL ( 4733656 calls)
   interpolate  :    0.00s CPU    0.00s WALL (    1 calls)
   davcio    :    0.14s CPU    10.04s WALL ( 2601 calls)

   Parallel routines
   fft_scatter  : 1293.12s CPU 1310.33s WALL ( 4733670 calls)

   PWSCF       :    1h 3m CPU       1h 6m WALL

This run was terminated on:  12:24:32  13Mar2013

=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=

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【求助】請(qǐng)教PWSCF晶體建模和自洽計(jì)算，不收斂已經(jīng)有21人回復(fù)

1樓 2013-03-13 14:18:27

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WDD880227: 金幣+1, 謝謝指教 2013-03-27 10:21:43

引用回帖:

4樓: Originally posted by xiaoqiu007 at 2013-03-13 22:09:02
做的是非自洽計(jì)算，沒找到estimated scf accuracy語(yǔ)句；
奇怪的是如果設(shè)置nbnd=8,則不會(huì)出現(xiàn)
c_bands: 1 eigenvalues not converged
的情況。

另外，請(qǐng)問計(jì)算費(fèi)米面之前，是不是要用PWscf對(duì)結(jié)構(gòu)進(jìn)行很 ...

可能是激發(fā)態(tài)確實(shí)不太好算吧。
vasp所用的贗勢(shì)跟pwscf不一樣，平衡位置肯定也不一樣，vasp優(yōu)化好了，在pwscf里面一般是有受力的。所以，沒辦法，哈哈

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5樓2013-03-14 10:53:58

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gemucai

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★ ★
WDD880227: 金幣+2, 多謝指教 2013-03-27 10:21:56

引用回帖:

6樓: Originally posted by 劉仕晨 at 2013-03-14 10:57:18
不好意思，插到樓主的帖子里問個(gè)問題，您好，昨天我的pwscf安裝帖子您也幫助了很多，然后我還有幾個(gè)問題，現(xiàn)在我在PC上跑的時(shí)候都是按照example在學(xué)習(xí)使用，但是里面的膺勢(shì)都是人家選好的，我想知道我自己算的時(shí)候 ...

如何測(cè)贗勢(shì)，可以參見castep的帖子，過程是一樣的：
http://www.gaoyang168.com/bbs/viewthread.php?tid=5153783

LDA還是GGA，參見此帖：
http://www.gaoyang168.com/bbs/viewthread.php?tid=5464861&fpage=1

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7樓2013-03-14 14:40:14

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WDD880227: 金幣+2, 多謝指教 2013-03-27 10:22:06

OK.
既然你是金屬，在計(jì)算nscf的時(shí)候就必須設(shè)置nbnd,而且必須設(shè)置為電子占據(jù)能帶數(shù)目的1.2倍以上（程序的說明文件里面有詳細(xì)說明）。
為什么在scf的時(shí)候不需要呢？因?yàn)樵趕cf計(jì)算的時(shí)候，你設(shè)置了smearing，程序自動(dòng)為你多設(shè)置了部分能帶。而如果不設(shè)置nbnd又沒有設(shè)置smearing,程序默認(rèn)的是電子占據(jù)的滿能帶數(shù)，也就是電子數(shù)目的一半，這對(duì)金屬而言是不對(duì)的。至于為什么不對(duì)，我以前的帖子講過很多了，固體物理里面也應(yīng)該學(xué)過。

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12樓2013-03-15 21:12:32

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gemucai

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引用回帖:

11樓: Originally posted by 劉仕晨 at 2013-03-15 14:56:10
您好，謝謝，也即是說測(cè)試贗勢(shì)主要是看跑出來(lái)的結(jié)果和文獻(xiàn)進(jìn)行比對(duì)，相差不大即可；我昨天也找了下資料，總結(jié)了下，也就是說一般LDA包括PAW ,PZ ;GGA包括PBE、PW91、B88-P86、BLYP，然后不能混用，所有的元素要么都 ...

測(cè)試贗勢(shì)主要指測(cè)試其收斂性：ecutrho、degauss、k mesh。后面有一點(diǎn)小錯(cuò)誤，在這里糾正一下：
PAW是與模守恒和超軟相提并論的，它既可能是LDA也可能是GGA。

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16樓2013-03-16 15:31:10

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普通回帖

gemucai

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這還真不是個(gè)錯(cuò)誤，是因?yàn)槟阌?jì)算的結(jié)構(gòu)偏離平衡位置太遠(yuǎn)了，導(dǎo)致有的本征值不收斂。你查查，出現(xiàn)警告的那句話后面的estimated scf accuracy很大吧。一開始有能量不收斂沒關(guān)系，只要最后一步是收斂的就行了，放心吧。

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2樓2013-03-13 15:23:24

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gemucai

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參見http://www.democritos.it/piperma ... ovember/007832.html
當(dāng)然，費(fèi)米面的問題我在那個(gè)貼子里也是無(wú)能為力的。。。

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3樓2013-03-13 15:32:32

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做的是非自洽計(jì)算，沒找到estimated scf accuracy語(yǔ)句；
奇怪的是如果設(shè)置nbnd=8,則不會(huì)出現(xiàn)
c_bands:  1 eigenvalues not converged
的情況。

   另外，請(qǐng)問計(jì)算費(fèi)米面之前，是不是要用PWscf對(duì)結(jié)構(gòu)進(jìn)行很好的優(yōu)化，然后再做自洽，非自洽運(yùn)算？
   可不可以VASP優(yōu)化，(利用VASP優(yōu)化得到的位置形狀)PWscf自洽及其后續(xù)計(jì)算?

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劉仕晨

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引用回帖:

3樓: Originally posted by gemucai at 2013-03-13 15:32:32
參見http://www.democritos.it/pipermail/pw_forum/2007-November/007832.html
當(dāng)然，費(fèi)米面的問題我在那個(gè)貼子里也是無(wú)能為力的。。。

不好意思，插到樓主的帖子里問個(gè)問題，您好，昨天我的pwscf安裝帖子您也幫助了很多，然后我還有幾個(gè)問題，現(xiàn)在我在PC上跑的時(shí)候都是按照example在學(xué)習(xí)使用，但是里面的膺勢(shì)都是人家選好的，我想知道我自己算的時(shí)候我該怎么選呢，我在網(wǎng)上找了下，人家都說要測(cè)試，要怎么測(cè)試呢，是不是從官網(wǎng)下了，然后一個(gè)一個(gè)測(cè)試，算自洽測(cè)試么？還有，我怎么看這個(gè)膺勢(shì)是LDA還是GGA呢，直接打開膺勢(shì)文件看么？不好意思，我們組用的是VASP，現(xiàn)在導(dǎo)師突然讓我學(xué)習(xí)pwscf，我是初學(xué)者，很多問題不懂，謝謝了

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問題依舊沒解決，頭痛：
1) 優(yōu)化了結(jié)構(gòu)；并在非自洽計(jì)算中先后考察了
2）.不同的贗勢(shì)：USPP與模守恒贗勢(shì)，
3) .修改了mixing_beta--0.2，
4) .增加mixing_ndim=10，
5) . 換了對(duì)角化方法'cg'--'david';
6) . 修改了ecutwfc及ecutrho
.......
   問題依然，真的沒轍了。難道真的無(wú)解？  PWscf 算費(fèi)米面就要這樣無(wú)果而終.....?

貼出：最近一次的nscf部分的輸入文件及輸出文件如下，期待高手斧正：

輸入：
##################( 3.non-scf calculation is performed to obtain the  file:$name.nscf.out########################
#  to obtain eigenvalues (saving to $name.nscf.out) of the kpoints which are in the file kves_$Sysname

cat > $name.nscf.in << EOF
&control
calculation='nscf',
prefix='$name'
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav = 0,
nat=  2,
ntyp= 1,
ecutwfc = 90,
ecutrho = 360.00,
nbnd=18
/
&electrons
diagonalization='cg'
mixing_beta = 0.2
mixing_ndim = 10
conv_thr =  1.0d-8
/
ATOMIC_SPECIES
Sc 44.9559  Sc.pbe-sp-hgh.UPF

CELL_PARAMETERS {bohr}
6.270069069 0.001932758    -6.25482E-09
-3.137196645 5.431908189    -1.87645E-08
-1.25096E-08 0.000000000    9.7650248520

ATOMIC_POSITIONS {crystal}
Sc 0.333301249 0.666728758 0.250000432
Sc 0.666698751 0.333271242 0.749999568

K_POINTS
EOF

cat kvecs_$Sysname >>$name.nscf.in

$MPIDIR/mpirun -np $NP -machinefile $CURDIR/.nodelist $EXEDIR/pw.x < $name.nscf.in > $name.nscf.out

輸出：
.....

Parallel version (MPI), running on 16 processors
   R & G space division:  proc/nbgrp/npool/nimage =    16

   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

   Atomic positions and unit cell read from directory:
   /home/users/spclibtt/home/yexq/shanghai-opt/pw-work/environment/tmp/Sc.save/

   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       60    60    22                2385    2385    544
   Max       62    62    23                2390    2390    549
   Sum       967    967 367             38201 38201 8755

   bravais-lattice index    =          0
   lattice parameter (alat)  =    6.2701  a.u.
   unit-cell volume       =    332.6407 (a.u.)^3
   number of atoms/cell    =          2
   number of atomic types =          1
   number of electrons    =       22.00
   number of Kohn-Sham states=          18
   kinetic-energy cutoff    =    90.0000  Ry
charge density cutoff    =    360.0000  Ry
   Exchange-correlation    = SLA-PW-PBX-PBC ( 1 4 3 4 0)
   EXX-fraction             =       0.00

   celldm(1)= 6.270069  celldm(2)= 0.000000  celldm(3)= 0.000000
   celldm(4)= 0.000000  celldm(5)= 0.000000  celldm(6)= 0.000000

   crystal axes: (cart. coord. in units of alat)
            a(1) = ( 1.000000 0.000308 0.000000 )
            a(2) = (  -0.500345 0.866323 0.000000 )
            a(3) = ( 0.000000 0.000000 1.557403 )

   reciprocal axes: (cart. coord. in units 2 pi/alat)
            b(1) = (  0.999822  0.577447  0.000000 )
            b(2) = ( -0.000356  1.154098  0.000000 )
            b(3) = (  0.000000  0.000000  0.642095 )

   PseudoPot. # 1 for Sc read from file:
   /home/users/spclibtt/home/yexq/shanghai-opt/pw-work/pseudo/Sc.pbe-sp-hgh.UPF
   MD5 check sum: 97710d3f2ecb2a27396effe433afd68f
   Pseudo is Norm-conserving, Zval = 11.0
   Generated in analytical, separable form
   Using radial grid of 1173 points,  5 beta functions with:
            l(1) = 0
            l(2) = 0
            l(3) = 1
            l(4) = 1
            l(5) = 2

   atomic species valence mass    pseudopotential
      Sc          11.00 44.95590    Sc( 1.00)

   4 Sym. Ops., with inversion, found ( 2 have fractional translation)

Cartesian axes

   site n.    atom                positions (alat units)
      1          Sc  tau( 1) = (  -0.0002930 0.5777055 0.3893514  )
      2          Sc  tau( 2) = ( 0.4999482 0.2889262 1.1680516  )

  number of k points=  2601

   Number of k-points >= 100: set verbosity='high' to print them.

   Dense  grid: 38201 G-vectors    FFT dimensions: (  40,  40,  60)

   Largest allocated arrays    est. size (Mb)    dimensions
      Kohn-Sham Wavefunctions       0.08 Mb    ( 306, 18)
      NL pseudopotentials          0.12 Mb    ( 306, 26)
      Each V/rho on FFT grid       0.10 Mb    ( 6400)
      Each G-vector array          0.02 Mb    ( 2390)
      G-vector shells                0.02 Mb    ( 2214)
   Largest temporary arrays    est. size (Mb)    dimensions
      Each subspace H/S matrix       0.00 Mb    (  18,  18)
      Each matrix    0.01 Mb    (    26, 18)

   The potential is recalculated from file :
   /home/users/spclibtt/home/yexq/shanghai-opt/pw-work/environment/tmp/Sc.save/charge-density.dat

   Starting wfc are 0 randomized atomic wfcs

   total cpu time spent up to now is       1.8 secs

   per-process dynamical memory: 21.1 Mb

   Band Structure Calculation
   CG style diagonalization
   c_bands:  1 eigenvalues not converged
   c_bands:  1 eigenvalues not converged
   c_bands:  1 eigenvalues not converged
   c_bands:  1 eigenvalues not converged
   c_bands:  1 eigenvalues not converged
   c_bands:  1 eigenvalues not converged
   c_bands:  1 eigenvalues not converged
.............

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【答案】應(yīng)助回帖

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感謝參與，應(yīng)助指數(shù) +1
WDD880227: 金幣+1, 謝謝指教 2013-03-27 10:22:40

你用的是超軟贗勢(shì)，ecutwfc = 90, ecutrho = 400.00,的設(shè)置是不對(duì)的。ecutrho至少要為ecutwfc的8-12倍。
Sc是金屬嗎？如果是金屬，必須要有smearing相關(guān)設(shè)置。

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9樓2013-03-15 09:50:40

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引用回帖:

9樓: Originally posted by goldenfisher at 2013-03-15 09:50:40
你用的是超軟贗勢(shì)，ecutwfc = 90, ecutrho = 400.00,的設(shè)置是不對(duì)的。ecutrho至少要為ecutwfc的8-12倍。
Sc是金屬嗎？如果是金屬，必須要有smearing相關(guān)設(shè)置。

這是我仿照侯博的Cu的計(jì)算例子文件寫的腳步，包括ESPRESSO 5.0.2 pp/examples/example02或老版的example08計(jì)算費(fèi)米面的例子文件中非自洽計(jì)算部分均無(wú)需設(shè)定smearing。Sc是金屬。
   Sc.pbe-sp-hgh.UPF是模守恒贗勢(shì)，之前用的是超軟贗勢(shì)Sc.pbe-nsp-van.UPF：ecutwfc = 90, ecutrho = 960.00。結(jié)果同上，仍然是不收斂。
   贗勢(shì)網(wǎng)址如下：
  http://www.quantum-espresso.org/ ... m_k=&origin_id=


#######################【自洽計(jì)算，產(chǎn)生$name.scf.out_$a文件，即Sc.scf.out_0文件】################################ self-consistent calculation -Non-Spin-Polarised case  #【為什么要進(jìn)行自洽計(jì)算，目的是.....】

for a in 0
do
cat > $name.scf.in_$a << EOF
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='$name',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
tstress=.t.,
tprnfor=.t.
/
&system
  ibrav=0,
  nat=2,
  ntyp=1,
  ecutwfc=90.0, ecutrho = 360.0
  occupations='smearing',
  smearing='methfessel-paxton',
  degauss=0.02
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
#&CELL
#cell_dynamics= 'damp-pr'
# press=$a
#/

ATOMIC_SPECIES
Sc 44.9559 Sc.pbe-nsp-van.UPF

CELL_PARAMETERS {bohr}
6.254820382  0.00000000  0.00000000
-3.127410191  5.41683334  0.00000000
0.000000000  0.00000000  9.958412336

ATOMIC_POSITIONS {crystal}
Sc 0.3333333333333286 0.6666666666666714 0.2500000000000000
Sc 0.6666666666666714 0.3333333333333286 0.7500000000000000

K_POINTS {automatic}
8 8 4 0 0 0
EOF
$PW_ROOT/pw.x  < $name.scf.in_$a >$name.scf.out_$a
done

#########【準(zhǔn)備并用kvecs_FS.x程序產(chǎn)生計(jì)算費(fèi)米面要用到的密集網(wǎng)格k點(diǎn)，各k點(diǎn)坐標(biāo)存儲(chǔ)于文件kves_$Sysname中】#############
#kves_$Sysname的定義見keves_FS.f源程序

# prepare input file $name.fs.in
#
Sysname='$name'
Calc_Type='FS'
nabc=' 16 16  8'    #【k點(diǎn)分割數(shù)與一般的計(jì)算相同嗎】
n_start=3
n_last=6
#
E_Fermi=`grep Fermi $name.scf.out_$a| cut-c 26-36` #【$name.scf.out_$a，由前一步自洽計(jì)算產(chǎn)生】
a1=`grep 'b(1)' $name.scf.out_$a| cut -c 24-54`
a2=`grep 'b(2)' $name.scf.out_$a| cut -c 24-54`
a3=`grep 'b(3)' $name.scf.out_$a| cut -c 24-54`

cat > kvecs_FS.in < $a1                         #$a1具有xx,xx,xx的數(shù)字格式，相當(dāng)于一維向量，與nabc格式類似，見上
$a2
$a3
$nabc
$Sysname
EOF

kvecs_Fs.x < kvecs_FS.in >kvecs_FS.out

#########################【非自洽計(jì)算，產(chǎn)生文件$name.nscf.out】########################
# 進(jìn)行一次非自洽計(jì)算，計(jì)算上一步產(chǎn)生的各k點(diǎn)的本征值；

cat > $name.nscf.in << EOF
&control
calculation='nscf',
prefix='$name'
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav = 0,
nat=  2,
ntyp= 1,
ecutwfc = 90,
ecutrho = 400.00,
#  occupations='smearing', #【非自洽計(jì)算這些參數(shù)均無(wú)必要】
  # smearing='methfessel-paxton',
  # degauss=0.02
nbnd=8  #【一定要定義nbnd嗎？默認(rèn)值是.....】
/
&electrons
  diagonalization='cg'
mixing_beta = 0.7
conv_thr =  1.0d-10       #【1.0d-10與1.0e-10含義一樣嗎】
/
#【diagonalization='cg' 英文注釋：conjugate-gradient-like band-by-band diagonalization. Typically slower than 'david' but it uses less memory    and is more robust (it seldom fails)】

#&CELL
#cell_dynamics= 'damp-pr'
# press=$a
#/

ATOMIC_SPECIES
Sc 44.9559 Sc.pbe-nsp-van.UPF

CELL_PARAMETERS {bohr}
6.254820382  0.00000000  0.00000000
-3.127410191  5.41683334  0.00000000
0.000000000  0.00000000  9.958412336

ATOMIC_POSITIONS {crystal}
Sc 0.3333333333333286 0.6666666666666714 0.2500000000000000
Sc 0.6666666666666714 0.3333333333333286 0.7500000000000000
K_POINTS #【K_POINTS已在上一步產(chǎn)生】
EOF

cat kvecs_$Sysname >>$name.nscf.in 【將上一步產(chǎn)生的各k點(diǎn)坐標(biāo)，附加到$name.nscf.in 文件后面】

$PW_ROOT/pw.x< $name.nscf.in >$name.nscf.out

##########【采用bands_FS.x程序?qū)⑸弦徊降玫降膋點(diǎn)及相應(yīng)本征值轉(zhuǎn)化成xcrysden能讀取的bxsf格式】##########################

#【下面是即將見證奇跡的時(shí)刻-采用bands_FS.x將計(jì)算的k點(diǎn)以及相應(yīng)的本征值，轉(zhuǎn)換成xcrysden軟件的bxsf格式，以便采用xcrysden來(lái)畫圖。】

# prepare input data (input_FS, Bands.out)for bands_FS

mv $name.nscf.out  Bands_NSP.out
#【注意這利用了非自洽計(jì)算產(chǎn)生的$name.nscf.out文件，該步的意義可能是bands_FS.x陳旭默認(rèn)讀取文件名為 Bands_NSP.out?】

cat > input_FS < $n_start $n_last
$E_Fermi
$Sysname
$nabc
$a1
$a2
$a3
EOF

$PW_ROOT/bands_FS.x < Bands_NSP.out >bands_fs.out #【這一操作將產(chǎn)生Bands_FS.bxsf文件】
mv Bands_FS.bxsf  $name.fs_NSP.bxsf #【這一操作意義不大，是為了記憶方便】

$ECHO "  Fermi surface plot: use 'xcrysden --bxsf $name.fs_NSP.bxsf' to plot ...\c"
$ECHO" done"

#######################################################

ESPRESSO 5.0.2 pp/examples/example02解讀

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[求助] Problem - nscf - c_bands: eigenvalues not converged

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