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xiaoqiu007

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

采用pwscf计算费米面时，前面若干步顺利通过，但在band_FS.x步骤时报错

./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

请高手赐教。【真不希望该问题无解】

附1
类似的问题还出现在：
http://qe-forge.org/pipermail/pw_forum/2011-October/096758.html；
http://www.democritos.it/pipermail/pw_forum/2010-July/017605.html；
以及小木虫上
http://muchong.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：非自洽计算所用的输入和输出结果文件如下：

3. 设定nbnd=16
输入文件
&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
.....
输出文件

   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  #应该用到900吗？
   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 #【启动了Band Structure Calculation ，但特征值不收敛】
   CG style diagonalization
   c_bands:  1 eigenvalues not converged  #这是什么错误
   c_bands:  1 eigenvalues not converged
   c_bands:  2 eigenvalues not converged
   c_bands:  3 eigenvalues not converged
  .........#【略去n个...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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1楼 2013-03-13 14:18:27

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做的是非自洽计算，没找到estimated scf accuracy语句；
奇怪的是如果设置nbnd=8,则不会出现
c_bands:  1 eigenvalues not converged
的情况。

   另外，请问计算费米面之前，是不是要用PWscf对结构进行很好的优化，然后再做自洽，非自洽运算？
   可不可以VASP优化，(利用VASP优化得到的位置形状)PWscf自洽及其后续计算?

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4楼2013-03-13 22:09:02

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问题依旧没解决，头痛：
1) 优化了结构；并在非自洽计算中先后考察了
2）.不同的赝势：USPP与模守恒赝势，
3) .修改了mixing_beta--0.2，
4) .增加mixing_ndim=10，
5) . 换了对角化方法'cg'--'david';
6) . 修改了ecutwfc及ecutrho
.......
   问题依然，真的没辙了。难道真的无解？  PWscf 算费米面就要这样无果而终.....?

贴出：最近一次的nscf部分的输入文件及输出文件如下，期待高手斧正：

输入：
##################( 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

输出：
.....

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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8楼2013-03-15 06:42:21

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xiaoqiu007

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引用回帖:

9楼: Originally posted by goldenfisher at 2013-03-15 09:50:40
你用的是超软赝势，ecutwfc = 90, ecutrho = 400.00,的设置是不对的。ecutrho至少要为ecutwfc的8-12倍。
Sc是金属吗？如果是金属，必须要有smearing相关设置。

这是我仿照侯博的Cu的计算例子文件写的脚步，包括ESPRESSO 5.0.2 pp/examples/example02或老版的example08计算费米面的例子文件中非自洽计算部分均无需设定smearing。Sc是金属。
   Sc.pbe-sp-hgh.UPF是模守恒赝势，之前用的是超软赝势Sc.pbe-nsp-van.UPF：ecutwfc = 90, ecutrho = 960.00。结果同上，仍然是不收敛。
   赝势网址如下：
  http://www.quantum-espresso.org/ ... m_k=&origin_id=


#######################【自洽计算，产生$name.scf.out_$a文件，即Sc.scf.out_0文件】################################ self-consistent calculation -Non-Spin-Polarised case  #【为什么要进行自洽计算，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

#########【准备并用kvecs_FS.x程序产生计算费米面要用到的密集网格k点，各k点坐标存储于文件kves_$Sysname中】#############
#kves_$Sysname的定义见keves_FS.f源程序

# prepare input file $name.fs.in
#
Sysname='$name'
Calc_Type='FS'
nabc=' 16 16  8'    #【k点分割数与一般的计算相同吗】
n_start=3
n_last=6
#
E_Fermi=`grep Fermi $name.scf.out_$a| cut-c 26-36` #【$name.scf.out_$a，由前一步自洽计算产生】
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的数字格式，相当于一维向量，与nabc格式类似，见上
$a2
$a3
$nabc
$Sysname
EOF

kvecs_Fs.x < kvecs_FS.in >kvecs_FS.out

#########################【非自洽计算，产生文件$name.nscf.out】########################
# 进行一次非自洽计算，计算上一步产生的各k点的本征值；

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', #【非自洽计算这些参数均无必要】
  # smearing='methfessel-paxton',
  # degauss=0.02
nbnd=8  #【一定要定义nbnd吗？默认值是.....】
/
&electrons
  diagonalization='cg'
mixing_beta = 0.7
conv_thr =  1.0d-10       #【1.0d-10与1.0e-10含义一样吗】
/
#【diagonalization='cg' 英文注释：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已在上一步产生】
EOF

cat kvecs_$Sysname >>$name.nscf.in 【将上一步产生的各k点坐标，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程序将上一步得到的k点及相应本征值转化成xcrysden能读取的bxsf格式】##########################

#【下面是即将见证奇迹的时刻-采用bands_FS.x将计算的k点以及相应的本征值，转换成xcrysden软件的bxsf格式，以便采用xcrysden来画图。】

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

mv $name.nscf.out  Bands_NSP.out
#【注意这利用了非自洽计算产生的$name.nscf.out文件，该步的意义可能是bands_FS.x陈旭默认读取文件名为 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 #【这一操作将产生Bands_FS.bxsf文件】
mv Bands_FS.bxsf  $name.fs_NSP.bxsf #【这一操作意义不大，是为了记忆方便】

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

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

ESPRESSO 5.0.2 pp/examples/example02解读

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10楼2013-03-15 14:29:34

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xiaoqiu007

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引用回帖:

13楼: Originally posted by 刘仕晨 at 2013-03-15 21:38:38
楼主我跑了你的结果，不过很可惜，我所有都没有问题，当然部分参数和你设置的不一样，但是我在最后用xcrysden打开的时候却出现了问题，打不开，erro？

贴出来看看，哪里不一样，我学习下。

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14楼2013-03-16 00:10:54

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xiaoqiu007

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“学习任何软件，最好的办法是阅读其manual和解读其例子文件”，作为对这一至理名言的响应，下面贴出我对espresso-5.0.2\PP\examples\example02中计算费米面例子文件的粗浅理解，尽管很不成熟，但是是用我自己的话写出来的，而不是笼统地说去看量子力学或固体物理书籍。
   诚然，万变不离其宗，任何第一性原理软件都与下列参数有关：波函数、哈密尔顿量、能量特征值，薛定谔方程。但遇到具体问题的时候，薛定谔并不能给我们答案。因此，欢迎大家对下面的example02 进行进一步解读或拍砖。
   在写这篇帖子的时候，程序已经运行完毕，利用XCrySDen成功画出费米面，如下图所示。在此，要感谢manul、感谢example02、感谢侯博、感谢百度、感谢google、感谢小木虫上众网友参与的讨论....


                     图1 PWscf计算结果                                        图2 CASTEP计算结果



2. \espresso-5.0.2\PP\examples\example02

2.1 Read me

This example shows how to use pw.x to calculate the DOS of Ni    and how to plot the Fermi Surface using XCrysDen【可见，费米面不是算的，是从其他步骤的计算结果中提取数据画的】

The calculation proceeds as follows (for the meaning of the cited input variables see the appropriate INPUT_* file)

1) make a self-consistent calculation for Ni (like in example 1). (input=ni.scf.in, output=ni.scf.out)

2) make a band structure calculation for Ni (input=ni.dos.in, output=ni.dos.out) on a uniform k-point grid (automatically
generated).【可以在均匀的网格上进行带结构计算，而不用取高对称性点？】
      In this example the Fermi level is calculated with the tetrahedra method (not in the actual band structure calculation but in
the subsequent DOS calculation). 【VASP中计算态密度时也推荐用tetrahedra method方法】If preferred, a gaussian broadening  may be specified in this or in the subsequent step.

3) the program dos.x reads file filpun (ni.pun) and calculates the DOS on a  uniform grid of energies from Emin to Emax, with grid step Delta E.
The output DOS is in file ni.dos, ready for plotting. 【如何设定uniform grid?为什么要求uniform grid】

4) the program projfwc.x projects the crystal wavefunctions on an orthogonalized basis set of atomic orbitals, calculates the Loewdin
charges, spilling parameter, and the projected DOS (total DOS in file 'ni.pdos_tot', s and d componentin files 'ni.pdos_atm#1(Ni)_wfc#1(s)'
and 'ni.pdos_atm#1(Ni)_wfc#2(d)' respectively).  (input=ni.pdos.in, output=ni.pdos.in)

5) Fermi Surface plot, courtesy of Eyvaz Isaev
   Theoretical Physics Department； Moscow State Institute of Steel and Alloys； (eyvaz_isaev@yahoo.com, e.isaev@misis.ru)
      【斯人已于2011年离世】
a.  First, one generates a  grid of k-points (all of them, not only those  in the Irreducible Brilloin Zone) using auxiliary code kvecs_FS.x
   【kvecs_FS.x 产生的k点网格不仅仅在不可约布里渊区怎么理解？】

b. Then, the non-scf calculation is performed【非自洽计算到底有什么用】
c. Then, auxiliary code bands_FS.x collects the data and produces a file ni.fs.bxsf that can be read by XCrySDen (www.xcrysden.org) as:
   xcrysden --bxsf ni.fs.bxsf

Additional info for customization of the script: 【脚本中的用户定义部分】
#
# A user has to edit so-called "user part" in order to define some required parameters.
#
#(1)  Sysname - a nickname for your system
#(2)  Calc_Type - The Fermi Surface calculations (FS) or band-structure calculations (Band) which will be included later.
#          Presently band-structure calculations could be carried out by means ofplotband.xfrom PP (postprocessing) directory    or a little package #          distributed by E.Isaev (posted to pw_forum).
#(3)  nabc    - a number for dividing of each edge of a parallelepiped【平行六面体】.    Be careful, the total number of generated k-points is
#                   (na+1)*(nb+1)*(nc+1), i.e. including \Gamma-point. 及如果定义为16*16*8=2048个，则实际为 (16+1)*(16+1)*(8+1)=2601个
# (4) n_start - starting band's number for the Fermi Surface calculations. It is obvious, we have to deal with the bands crossing the  Fermi level.
#                   【怎样确定该值】
# (5) n_last - last band's number for FS calculations  【怎样确定该值；应小于nbnd数值？！】
#
# That's all!!! Present values in the script(may be edited):
Sysname='ni'
Calc_Type='FS'
nabc=' 16 16 16 '
n_start=2
n_last=5
#
#
# Nota Bene : You cantake morebands andthen choosefrom a XCrySDen menu only those bands which cross the Fermi level
# Nota Bene : If you have mistaken choosing bands to be considered for the FS construction, you do not need to restart all calculations.
#          Just edit "bands_FS" file and restart "bands_FS.x" manually. 【设置错了也没有关系，只需修改bands_FS 文件（是源文件bands_#    FS.f90?）即可】 It will read    Bands.out and result Bands.bxsf which you can rename as you like.
#

2.2 run_example
#!/bin/sh

# run from directory where this script is
cd `echo $0 | sed 's/$.*$\/.*/\1/'` # extract pathname
EXAMPLE_DIR=`pwd`

# check whether echo has the -e option
if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi

$ECHO
$ECHO "$EXAMPLE_DIR : starting"
$ECHO
$ECHO "This example shows how to use PostProc codes to calculate the DOS of Ni."

# set the needed environment variables
. ../../../environment_variables

# required executables and pseudopotentials
BIN_LIST="pw.x dos.x projwfc.x kvecs_FS.x bands_FS.x"
PSEUDO_LIST="Ni.pz-nd-rrkjus.UPF"

$ECHO
$ECHO "  executables directory: $BIN_DIR"
$ECHO "  pseudo directory:    $PSEUDO_DIR"
$ECHO "  temporary directory: $TMP_DIR"
$ECHO "  checking that needed directories and files exist...\c"

# check for directories
for DIR in "$BIN_DIR" "$PSEUDO_DIR" ; do
if test ! -d $DIR ; then
      $ECHO
      $ECHO "ERROR: $DIR not existent or not a directory"
      $ECHO "Aborting"
      exit 1
fi
done
for DIR in "$TMP_DIR" "$EXAMPLE_DIR/results" ; do
if test ! -d $DIR ; then
      mkdir $DIR
fi
done
cd $EXAMPLE_DIR/results

# check for executables
for FILE in $BIN_LIST ; do
if test ! -x $BIN_DIR/$FILE ; then
      $ECHO
      $ECHO "ERROR: $BIN_DIR/$FILE not existent or not executable"
      $ECHO "Aborting"
      exit 1
fi
done

# check for gnuplot
GP_COMMAND=`which gnuplot 2>/dev/null`
if [ "$GP_COMMAND" = "" ]; then
      $ECHO
      $ECHO "gnuplot not in PATH"
      $ECHO "Results will not be plotted"
fi

# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
   $ECHO
   $ECHO "Downloading $FILE to $PSEUDO_DIR...\c"
         $WGET $PSEUDO_DIR/$FILE $NETWORK_PSEUDO/$FILE 2> /dev/null
fi
if test $? != 0; then
      $ECHO
      $ECHO "ERROR: $PSEUDO_DIR/$FILE not existent or not readable"
      $ECHO "Aborting"
      exit 1
fi
done
$ECHO " done"

# how to run executables
PW_COMMAND="$PARA_PREFIX $BIN_DIR/pw.x $PARA_POSTFIX"
DOS_COMMAND="$PARA_PREFIX $BIN_DIR/dos.x $PARA_POSTFIX"
PROJWFC_COMMAND="$PARA_PREFIX $BIN_DIR/projwfc.x $PARA_POSTFIX"
KVECS_COMMAND="$BIN_DIR/kvecs_FS.x "
BANDS_COMMAND="$BIN_DIR/bands_FS.x "
$ECHO
$ECHO "  running pw.x as:    $PW_COMMAND"
$ECHO "  running dos.x as:    $DOS_COMMAND"
$ECHO "  running projwfc.x as: $PROJWFC_COMMAND"
$ECHO "  running gnuplot as: $GP_COMMAND"
$ECHO "  running kvecs_FS.x as:  $KVECS_COMMAND"
$ECHO "  running bands_FS.x as:  $BANDS_COMMAND"
$ECHO

# clean TMP_DIR
$ECHO "  cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
$ECHO " done"
【以上均为环境变量定义部分，下面的内容才是核心】

# self-consistent calculation
cat > ni.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2,  starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS
  60
0.0625000  0.0625000  0.0625000 1.00
0.0625000  0.0625000  0.1875000 3.00
0.0625000  0.0625000  0.3125000 3.00
0.0625000  0.0625000  0.4375000 3.00
0.0625000  0.0625000  0.5625000 3.00
0.0625000  0.0625000  0.6875000 3.00
0.0625000  0.0625000  0.8125000 3.00
0.0625000  0.0625000  0.9375000 3.00
0.0625000  0.1875000  0.1875000 3.00
0.0625000  0.1875000  0.3125000 6.00
0.0625000  0.1875000  0.4375000 6.00
0.0625000  0.1875000  0.5625000 6.00
0.0625000  0.1875000  0.6875000 6.00
0.0625000  0.1875000  0.8125000 6.00
0.0625000  0.1875000  0.9375000 6.00
0.0625000  0.3125000  0.3125000 3.00
0.0625000  0.3125000  0.4375000 6.00
0.0625000  0.3125000  0.5625000 6.00
0.0625000  0.3125000  0.6875000 6.00
0.0625000  0.3125000  0.8125000 6.00
0.0625000  0.3125000  0.9375000 6.00
0.0625000  0.4375000  0.4375000 3.00
0.0625000  0.4375000  0.5625000 6.00
0.0625000  0.4375000  0.6875000 6.00
0.0625000  0.4375000  0.8125000 6.00
0.0625000  0.4375000  0.9375000 6.00
0.0625000  0.5625000  0.5625000 3.00
0.0625000  0.5625000  0.6875000 6.00
0.0625000  0.5625000  0.8125000 6.00
0.0625000  0.6875000  0.6875000 3.00
0.0625000  0.6875000  0.8125000 6.00
0.0625000  0.8125000  0.8125000 3.00
0.1875000  0.1875000  0.1875000 1.00
0.1875000  0.1875000  0.3125000 3.00
0.1875000  0.1875000  0.4375000 3.00
0.1875000  0.1875000  0.5625000 3.00
0.1875000  0.1875000  0.6875000 3.00
0.1875000  0.1875000  0.8125000 3.00
0.1875000  0.3125000  0.3125000 3.00
0.1875000  0.3125000  0.4375000 6.00
0.1875000  0.3125000  0.5625000 6.00
0.1875000  0.3125000  0.6875000 6.00
0.1875000  0.3125000  0.8125000 6.00
0.1875000  0.4375000  0.4375000 3.00
0.1875000  0.4375000  0.5625000 6.00
0.1875000  0.4375000  0.6875000 6.00
0.1875000  0.4375000  0.8125000 6.00
0.1875000  0.5625000  0.5625000 3.00
0.1875000  0.5625000  0.6875000 6.00
0.1875000  0.6875000  0.6875000 3.00
0.3125000  0.3125000  0.3125000 1.00
0.3125000  0.3125000  0.4375000 3.00
0.3125000  0.3125000  0.5625000 3.00
0.3125000  0.3125000  0.6875000 3.00
0.3125000  0.4375000  0.4375000 3.00
0.3125000  0.4375000  0.5625000 6.00
0.3125000  0.4375000  0.6875000 6.00
0.3125000  0.5625000  0.5625000 3.00
0.4375000  0.4375000  0.4375000 1.00
0.4375000  0.4375000  0.5625000 3.00
EOF
$ECHO "  running the scf calculation for Ni...\c"
$PW_COMMAND < ni.scf.in > ni.scf.out
check_failure $?
$ECHO " done"

#################################################################################
【自洽部分参数注释】：
# occupations用来设置确定电子占有数的方法，赋值为'smearing'表示采用smearing的方法来确定电子的占有数，随后须设置smearing和degauss关键词。smearing用来指明确定电子占有数的一种具体的smearing方法，赋值为'gaussian'表示采用Gaussian函数来确定电子占有数。degauss用来确定smearing方法中有关函数的展宽参数，赋值为0.02表示上面Gaussian函数中的展宽参数为0.02。 degauss 为0，相当于fixed-occupation的计算，即每个态的电子占有数是固定的。当体系为半导体或绝缘体时，可以设置degauss=0，其他情况下不能。
另：英文注释
occupations    CHARACTER
'smearing':gaussian smearing formetalsrequires a value for degauss

'tetrahedra':  especially suited for calculation of DOS(see P.E. Bloechl, PRB49, 16223 (1994))  Requires uniform grid of k-points, automatically generated (see below) Not suitable (because not variational) for force/optimization/dynamics calculations

'fixed' :    forinsulators with a gap'from_input' :  The occupation are read from input file. Requires "nbnd" to be set in input

################################################################3333

# band structure calculation along Delta and Sigma lines
cat > ni.band.in << EOF
&control
calculation='bands' #【与calculation='nscf' 有什么区别】
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2,  starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02 #【可形象地称为“金属开关”】
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS
97 #【这种k点怎么产生的，是pw-tools中的使用kpoint.x产生的吗】
1.000000000 0.000000000 0.000000000 1    #【这就是Delta点的crystal 坐标吗，怎么感觉与fcc通常高对称性点的取法不一致啊】
0.975000000 0.000000000 0.000000000 2
0.950000000 0.000000000 0.000000000 3
0.925000000 0.000000000 0.000000000 4
0.900000000 0.000000000 0.000000000 5
0.875000000 0.000000000 0.000000000 6
0.850000000 0.000000000 0.000000000 7
0.825000000 0.000000000 0.000000000 8
0.800000000 0.000000000 0.000000000 9
0.775000000 0.000000000 0.000000000 10
0.750000000 0.000000000 0.000000000 11
0.725000000 0.000000000 0.000000000 12
0.700000000 0.000000000 0.000000000 13
0.675000000 0.000000000 0.000000000 14
0.650000000 0.000000000 0.000000000 15
0.625000000 0.000000000 0.000000000 16
0.600000000 0.000000000 0.000000000 17
0.575000000 0.000000000 0.000000000 18
0.550000000 0.000000000 0.000000000 19
0.525000000 0.000000000 0.000000000 20
0.500000000 0.000000000 0.000000000 21
0.475000000 0.000000000 0.000000000 22
0.450000000 0.000000000 0.000000000 23
0.425000000 0.000000000 0.000000000 24
0.400000000 0.000000000 0.000000000 25
0.375000000 0.000000000 0.000000000 26
0.350000000 0.000000000 0.000000000 27
0.325000000 0.000000000 0.000000000 28
0.300000000 0.000000000 0.000000000 29
0.275000000 0.000000000 0.000000000 30
0.250000000 0.000000000 0.000000000 31
0.225000000 0.000000000 0.000000000 32
0.200000000 0.000000000 0.000000000 33
0.175000000 0.000000000 0.000000000 34
0.150000000 0.000000000 0.000000000 35
0.125000000 0.000000000 0.000000000 36
0.100000000 0.000000000 0.000000000 37
0.075000000 0.000000000 0.000000000 38
0.050000000 0.000000000 0.000000000 39
0.025000000 0.000000000 0.000000000 40
0.000000000 0.000000000 0.000000000 41
0.017857142 0.017857142 0.000000000 42
0.035714285 0.035714285 0.000000000 43
0.053571428 0.053571428 0.000000000 44
0.071428571 0.071428571 0.000000000 45
0.089285714 0.089285714 0.000000000 46
0.107142857 0.107142857 0.000000000 47
0.125000000 0.125000000 0.000000000 48
0.142857142 0.142857142 0.000000000 49
0.160714285 0.160714285 0.000000000 50
0.178571428 0.178571428 0.000000000 51
0.196428571 0.196428571 0.000000000 52
0.214285714 0.214285714 0.000000000 53
0.232142857 0.232142857 0.000000000 54
0.250000000 0.250000000 0.000000000 55
0.267857142 0.267857142 0.000000000 56
0.285714285 0.285714285 0.000000000 57
0.303571428 0.303571428 0.000000000 58
0.321428571 0.321428571 0.000000000 59
0.339285714 0.339285714 0.000000000 60
0.357142857 0.357142857 0.000000000 61
0.375000000 0.375000000 0.000000000 62
0.392857142 0.392857142 0.000000000 63
0.410714285 0.410714285 0.000000000 64
0.428571428 0.428571428 0.000000000 65
0.446428571 0.446428571 0.000000000 66
0.464285714 0.464285714 0.000000000 67
0.482142857 0.482142857 0.000000000 68
0.500000000 0.500000000 0.000000000 69
0.517857142 0.517857142 0.000000000 70
0.535714285 0.535714285 0.000000000 71
0.553571428 0.553571428 0.000000000 72
0.571428571 0.571428571 0.000000000 73
0.589285714 0.589285714 0.000000000 74
0.607142857 0.607142857 0.000000000 75
0.625000000 0.625000000 0.000000000 76
0.642857142 0.642857142 0.000000000 77
0.660714285 0.660714285 0.000000000 78
0.678571428 0.678571428 0.000000000 79
0.696428571 0.696428571 0.000000000 80
0.714285714 0.714285714 0.000000000 81
0.732142857 0.732142857 0.000000000 82
0.750000000 0.750000000 0.000000000 83
0.767857142 0.767857142 0.000000000 84
0.785714285 0.785714285 0.000000000 85
0.803571428 0.803571428 0.000000000 86
0.821428571 0.821428571 0.000000000 87
0.839285714 0.839285714 0.000000000 88
0.857142857 0.857142857 0.000000000 89
0.875000000 0.875000000 0.000000000 90
0.892857142 0.892857142 0.000000000 91
0.910714285 0.910714285 0.000000000 92
0.928571428 0.928571428 0.000000000 93
0.946428571 0.946428571 0.000000000 94
0.964285714 0.964285714 0.000000000 95
0.982142857 0.982142857 0.000000000 96
1.000000000 1.000000000 0.000000000 97 #【这应该是sigma点，在gama和sigma两点连线之间插入了95个点，用以积分或的精确的能量值】
EOF
$ECHO "  running the band-structure calculation for Ni...\c"
$PW_COMMAND < ni.band.in > ni.band.out
check_failure $?
$ECHO " done"

# K-resolved PDOS calculation along Delta and Sigma lines computed above
cat > ni.kpdos.in << EOF
&projwfc
outdir='$TMP_DIR/'
prefix='ni'
ngauss=0, degauss=0.036748
DeltaE=0.01
kresolveddos=.true.
filpdos='ni.k'
/
EOF
$ECHO "  running k-resolved PDOS calculation for Ni...\c"
$PROJWFC_COMMAND < ni.kpdos.in > ni.kpdos.out
check_failure $?
$ECHO " done"

#
#  if gnuplot was found, the results are plotted
#
if [ "$GP_COMMAND" = "" ]; then
break
else
cat > gnuplot.tmp < #!$GP_COMMAND
#
set term png enh size 1000,500
set pm3d
set view 0,0
#
f(z)=z**(0.7)  # tune image contrast
ef=15.2874
#
unset xtics
set xtics out nomirror ("X" 1,"Gamma" 41,"K" 83, "X" 97)
set xra[1:97]
set label 1 "E-E_F(eV)" at 98,2.5
set ytics out nomirror
set yra [-10.9:20.9]
unset ztics
unset key
unset colorbox
#
set out 'kpdos_up.png'
set origin 0,0
set size 1,1
set multiplot
dx=.1 ; dy=.30 # reduce margins
set title offset 0,-7
set size 1./3+1.4*dx,1.+2*dy
set origin 0./3-dx,0-dy
set title "Total DOS"
splot 'ni.k.pdos_tot' u 1

\$2-ef)

f(\$3)) w pm3d
set origin 1./3-dx,0-dy
set title "s-DOS"
splot 'ni.k.pdos_atm#1(Ni)_wfc#1(s)' u 1

\$2-ef)

f(\$3)) w pm3d
set origin 2./3-dx,0-dy
set title "d-DOS"
splot 'ni.k.pdos_atm#1(Ni)_wfc#2(d)' u 1

\$2-ef)

f(\$3)) w pm3d
unset multiplot
#
set out 'kpdos_dw.png'
set origin 0,0
set size 1,1
set multiplot
dx=.1 ; dy=.30 # reduce margins
set title offset 0,-7
set size 1./3+1.4*dx,1.+2*dy
set origin 0./3-dx,0-dy
set title "Total DOS"
splot 'ni.k.pdos_tot' u 1

\$2-ef)

f(\$4)) w pm3d
set origin 1./3-dx,0-dy
set title "s-DOS"
splot 'ni.k.pdos_atm#1(Ni)_wfc#1(s)' u 1

\$2-ef)

f(\$4)) w pm3d
set origin 2./3-dx,0-dy
set title "d-DOS"
splot 'ni.k.pdos_atm#1(Ni)_wfc#2(d)' u 1

\$2-ef)

f(\$4)) w pm3d
unset multiplot
#
EOF
$ECHO
$ECHO "  plotting k-resolved DOS ...\c"
$GP_COMMAND < gnuplot.tmp
$ECHO " done"
rm gnuplot.tmp
fi

########################### DOS calculation for Ni##############################

# DOS calculation for Ni
cat > ni.dos.in << EOF
&control
calculation='nscf'
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
nspin = 2,  starting_magnetization(1)=0.7,
ecutwfc = 24.0, ecutrho = 288.0, nbnd=8,
occupations='tetrahedra'
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS {automatic}
12 12 12 0 0 0
EOF

cat > ni.dos2.in << EOF
&dos
outdir='$TMP_DIR/'
prefix='ni'
fildos='ni.dos',
Emin=5.0, Emax=25.0, DeltaE=0.1
/
EOF

$ECHO "  running DOS calculation for Ni...\c"
$PW_COMMAND < ni.dos.in > ni.dos.out
check_failure $?
$DOS_COMMAND < ni.dos2.in > ni.dos2.out
check_failure $?
$ECHO " done"

cat > ni.pdos.in << EOF
&projwfc
outdir='$TMP_DIR/'
prefix='ni'
Emin=5.0, Emax=25.0, DeltaE=0.1
ngauss=1, degauss=0.02
/
EOF
$ECHO "  running PDOS calculation for Ni...\c"
$PROJWFC_COMMAND < ni.pdos.in > ni.pdos.out
check_failure $?
$ECHO " done"

$ECHO

###############Fermi Surface plot Spin-Polarized case..."########################################

$ECHO "  Fermi Surface plot Spin-Polarized case..."

# self-consistent calculation - Spin-Polarized (SP) case

cat > ni.scf_SP.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02
nspin=2,
starting_magnetization(1)=0.8
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS {automatic}
8 8 8 0 0 0
EOF
$ECHO "  running the scf calculation  spin-polarization ... \c"
$PW_COMMAND < ni.scf_SP.in > ni.scf0.SP.out
check_failure $?
$ECHO " done"

#
# prepare input file ni.fs_SP.in
#
Sysname='ni'
nabc=' 16 16 16 '
n_start=3
n_last=6
#
E_Fermi=`grep Fermi ni.scf0.SP.out | cut -c 26-36`
a1=`grep 'b(1)' ni.scf0.SP.out | cut -c 24-54`
a2=`grep 'b(2)' ni.scf0.SP.out | cut -c 24-54`
a3=`grep 'b(3)' ni.scf0.SP.out | cut -c 24-54`

cat > kvecs_FS.in < $a1
$a2
$a3
$nabc
$Sysname
EOF

$KVECS_COMMAND < kvecs_FS.in > kvecs_FS.out
check_failure $?
###############################【以下为非自洽计算？ calculation='bands'】
cat > ni.fs_SP.in << EOF
&control
calculation='bands'
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
verbosity='high'
/
&system
ibrav=2,
celldm(1) =6.48,
nat=1,
ntyp=1,
ecutwfc = 24.0,
ecutrho = 288.0,
nbnd=8
nspin=2,
starting_magnetization(1)=0.8
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS          #【这是均匀的k网格点吗】
EOF

cat  kvecs_$Sysname >> ni.fs_SP.in

# input file ni.fs.in ready
$ECHO "  running the Fermi Surface calculation ... \c"
$PW_COMMAND < ni.fs_SP.in > ni.fs.SP.out
check_failure $?
$ECHO " done"

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

mv ni.fs.SP.out Bands_SP.out

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

$BANDS_COMMAND bands_fs.out
check_failure $?
mv Bands_FS_up.bxsf $Sysname.fs_up.bxsf
mv Bands_FS_down.bxsf  $Sysname.fs_down.bxsf

###########【以上自旋极化情形下的fermi 面计算完毕】########################################

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

$ECHO
$ECHO "  Fermi Surface plot Non-Spin-Polarized (NSP) case..."

# self-consistent calculation - Non-Spin-Polarised case

cat > ni.scf_NSP.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS {automatic}
8 8 8 0 0 0
EOF
$ECHO "  running the scf calculation  non spin-polarized case ... \c"
$PW_COMMAND < ni.scf_NSP.in > ni.scf0.NSP.out
check_failure $?
$ECHO " done"

#
# prepare input file ni.fs.in
#
Sysname='ni'
nabc=' 16 16 16 '
n_start=3
n_last=6
#
E_Fermi=`grep Fermi ni.scf0.NSP.out | cut -c 26-36`
a1=`grep 'b(1)' ni.scf0.NSP.out | cut -c 24-54`
a2=`grep 'b(2)' ni.scf0.NSP.out | cut -c 24-54`
a3=`grep 'b(3)' ni.scf0.NSP.out | cut -c 24-54`

cat > kvecs_FS.in < $a1
$a2
$a3
$nabc
$Sysname
EOF

$KVECS_COMMAND < kvecs_FS.in > kvecs_FS.out

cat > ni.fs_NSP.in << EOF
&control
calculation='bands' #【新版的非自洽计算统一用calculation='bands'代替老版的calculation='nscf'】
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
verbosity='high'
/
&system
ibrav=2,
celldm(1) =6.48,
nat=1,
ntyp=1,
ecutwfc = 24.0,
ecutrho = 288.0,
nbnd=8
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS
EOF

cat  kvecs_$Sysname >> ni.fs_NSP.in

# input file ni.fs.in ready
$ECHO "  running the Fermi Surface calculation ... \c"
$PW_COMMAND < ni.fs_NSP.in > ni.fs_NSP.out
check_failure $?
$ECHO " done"

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

mv ni.fs_NSP.out Bands_NSP.out

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

$BANDS_COMMAND < Bands_NSP.out > bands_fs.out
check_failure $?
mv Bands_FS.bxsf  ni.fs_NSP.bxsf

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

$ECHO
$ECHO "$EXAMPLE_DIR: done"

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15楼2013-03-16 04:34:41

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xiaoqiu007

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引用回帖:

18楼: Originally posted by 刘仕晨 at 2013-03-16 16:42:14
我贴出我的计算文件：
自洽计算的输入文件Sc.scf.in:
&control
calculation='scf'
restart_mode='from_scratch',
prefix='Sc',
pseudo_dir = '/home/liushichen/tools/codes/espresso-4 ...

（1）应将calculation='nscf'中的nscf改为'band'；
新版PWscf的要求。
（2）您可以尝试Ca的费米面计算，我算完后不能重现文献中的结果，非常诡异。

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20楼2013-03-27 10:10:50

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