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电声耦合常数计算:成功一例

已有 11501 次阅读 2013-11-23 02:05 |个人分类:声子谱计算|系统分类:科研笔记

关注:

1)将精度调高了,终于没有虚频;PWscf的计算参数的设置非常敏感

2)PWscf计算电声耦合过程各步骤的作用及其对电声耦合矩阵计算的影响;如自洽步骤参数的设置对电声耦合步骤计算精度及时间的影响等。

3) 计算结果的分析及Tc的选取


贴出源文件及get-Tc的脚本如下:

1 输入文件


  cd $PBS_O_WORKDIR


  export name='sch'



 mkdir -p ./scratch1



  rm -r ./scratch1/*.save

  rm ./scratch1/*


####################1st a scf calculation for the dense k-point  grid,specify   option la2f=.true #############################



cat > $name.scf.fit.in << EOF


&control

   calculation = 'scf'

   restart_mode='from_scratch',

   prefix='$name',

   pseudo_dir = './',

   outdir='./scratch1/'

   tstress=.t.,

   tprnfor=.t.

/

&system

 ibrav=0,

 nat=3,

 ntyp=2,

 ecutwfc= 90,  

 occupations ='smearing', smearing ='mp',degauss =0.05

 la2F = .true.

/

&electrons

   mixing_beta = 0.7

    conv_thr =  1.0d-8

/

ATOMIC_SPECIES

H     1.008      H.pbe-van_ak.UPF

Sc    44.9559    Sc.pbe-nsp-van.UPF


CELL_PARAMETERS {bohr}

-4.512208952    0              -4.512208952

-4.512208952    4.512208952     0

0               4.512208952     -4.512208952



ATOMIC_POSITIONS (crystal)

H        0.250000000   0.250000000   0.250000000

H        0.750000000   0.750000000   0.750000000

Sc       0.000000000   0.000000000   0.000000000


K_POINTS {automatic}

36 36 36 0 0 0

EOF


mpirun -np $NPROCS pw.x  < $name.scf.fit.in >$name.scf.fit.out



############################2nd: a normal scf for phonon dispersion calculation on the coarse k-point   grid###################


cat > $name.scf.in << EOF


&control

   calculation = 'scf'

   restart_mode='from_scratch',

   prefix='$name',

   pseudo_dir = './',

   outdir='./scratch1/'    

   tstress=.t.,

   tprnfor=.t.

/

&system

 ibrav=0,

 nat=3,

 ntyp=2,

  ecutwfc= 90,  

 occupations ='smearing', smearing ='mp',degauss =0.05

/

&electrons

   mixing_beta = 0.7

   conv_thr =  1.0d-8

/

ATOMIC_SPECIES

H     1.008      H.pbe-van_ak.UPF

Sc    44.9559    Sc.pbe-nsp-van.UPF


CELL_PARAMETERS {bohr}

-4.512208952    0              -4.512208952

-4.512208952    4.512208952     0

0               4.512208952     -4.512208952



ATOMIC_POSITIONS (crystal)

H        0.250000000   0.250000000   0.250000000

H        0.750000000   0.750000000   0.750000000

Sc       0.000000000   0.000000000   0.000000000



K_POINTS {automatic}

18 18 18  0 0 0

EOF


mpirun -np $NPROCS pw.x  < $name.scf.in >$name.scf.out


######################################phonon calculation,  specifying option electron_paononh='interpolated'. and the file name : fildvscf#########################

cat > $name.elph.in << EOF

Electron-phonon coefficients for ScH4

&inputph

tr2_ph=1.0d-13, 【感觉这个参数可能对消除虚频起的作用最大】

prefix='$name',

amass(1)=1.008

amass(2)=44.9559,

outdir='./scratch1/'

fildyn='$name.dyn',

fildvscf='$name.dv',

electron_phonon='interpolated',

trans=.true.,

ldisp=.true.,

nq1= 6,nq2= 6,nq3= 6

/

EOF

mpirun -np $NPROCS ph.x < $name.elph.in > $name.elph.out



2. get-Tc的脚本


cat ../getlambda.sh

#!/bin/sh




cat > lambda.in << EOF

36.635825  0.01  1    ! emax (something more than highest phonon mode in THz), degauss, smearing method

  16          ! Number of q-points for which EPC is calculated,

  0.0000000   0.0000000   0.0000000  0.0092593

  0.1178511   0.1178511  -0.1178511  0.0740741

  0.2357023   0.2357023  -0.2357023  0.0740741

 -0.3535534  -0.3535534   0.3535534  0.0370370

  0.0000000   0.2357023   0.0000000  0.0555556

  0.1178511   0.3535534  -0.1178511  0.2222222

 -0.4714045  -0.2357023   0.4714045  0.2222222

 -0.3535534  -0.1178511   0.3535534  0.2222222

 -0.2357023   0.0000000   0.2357023  0.1111111

  0.0000000   0.4714045   0.0000000  0.0555556

 -0.5892557  -0.1178511   0.5892557  0.2222222

 -0.4714045   0.0000000   0.4714045  0.1111111

  0.0000000  -0.7071068   0.0000000  0.0277778

 -0.7071068  -0.2357023   0.4714045  0.2222222

 -0.5892557  -0.1178511   0.3535534  0.2222222

  0.0000000  -0.7071068  -0.2357023  0.1111111

 elph. 0.000000. 0.000000. 0.000000   ! elph output file names,                

 elph. 0.117851. 0.117851.-0.117851                                            

 elph. 0.235702. 0.235702.-0.235702   ! in the same order as the q-points before

 elph.-0.353553.-0.353553. 0.353553

 elph. 0.000000. 0.235702. 0.000000

 elph. 0.117851. 0.353553.-0.117851

 elph.-0.471405.-0.235702. 0.471405

 elph.-0.353553.-0.117851. 0.353553

 elph.-0.235702. 0.000000. 0.235702

 elph. 0.000000. 0.471405. 0.000000

 elph.-0.589256.-0.117851. 0.589256

 elph.-0.471405. 0.000000. 0.471405

 elph. 0.000000.-0.707107. 0.000000

 elph.-0.707107.-0.235702. 0.471405

 elph.-0.589256.-0.117851. 0.353553

 elph. 0.000000.-0.707107.-0.235702

0.10                     ! \mu the Coloumb coefficient in the modified

                       ! Allen-Dynes formula for T_c (via \omega_log)

EOF


/home/ah736/espresso/src/espresso-4.3.1/bin/lambda.x  < lambda.in > lambda.out



3. 部分结果显示


cat lambda.dat

# degauss   lambda    int alpha2F  <log w>     N(Ef)

 0.005    0.271571    0.246777   487.422    5.289009

 0.010    0.238290    0.203896   478.847    4.953816

 0.015    0.240737    0.202444   475.229    4.953320

 0.020    0.242016    0.204814   472.958    4.955794

 0.025    0.241654    0.208760   470.570    4.959466

 0.030    0.240298    0.213531   469.347    4.966488

 0.035    0.238339    0.217773   468.010    4.982388

 0.040    0.235973    0.221346   467.256    5.012655

 0.045    0.233523    0.224164   466.806    5.057725

 0.050    0.231263    0.226278   466.296    5.112900


cat lambda.out

    lambda = 0.271571 (  0.246777)  <log w>=  487.422K  N(Ef)= 5.289009 at degauss=0.005

    lambda = 0.238290 (  0.203896)  <log w>=  478.847K  N(Ef)= 4.953816 at degauss=0.010

    lambda = 0.240737 (  0.202444)  <log w>=  475.229K  N(Ef)= 4.953320 at degauss=0.015

    lambda = 0.242016 (  0.204814)  <log w>=  472.958K  N(Ef)= 4.955794 at degauss=0.020

    lambda = 0.241654 (  0.208760)  <log w>=  470.570K  N(Ef)= 4.959466 at degauss=0.025

    lambda = 0.240298 (  0.213531)  <log w>=  469.347K  N(Ef)= 4.966488 at degauss=0.030

    lambda = 0.238339 (  0.217773)  <log w>=  468.010K  N(Ef)= 4.982388 at degauss=0.035

    lambda = 0.235973 (  0.221346)  <log w>=  467.256K  N(Ef)= 5.012655 at degauss=0.040

    lambda = 0.233523 (  0.224164)  <log w>=  466.806K  N(Ef)= 5.057725 at degauss=0.045

    lambda = 0.231263 (  0.226278)  <log w>=  466.296K  N(Ef)= 5.112900 at degauss=0.050

lambda        omega_log          T_c

  0.27157       487.422              0.079

  0.23829       478.847              0.012

  0.24074       475.229              0.014

  0.24202       472.958              0.015

  0.24165       470.570              0.015

  0.24030       469.347              0.013

  0.23834       468.010              0.012

  0.23597       467.256              0.010

  0.23352       466.806              0.008

  0.23126       466.296              0.007



摘录:

cat elph

#!/bin/sh

 

exportPW_ROOT=/data3/home/wanghui/apps/espresso-4.2.1/bin

exportPSEUDO_DIR=/lustre/data/wanghui/pwwork/pseudo

exportTMP_DIR=/lustre/data/wanghui/pwwork/tmpelph

exportPARA_PREFIX='mpirun -np 12'

 

rm -rf $TMP_DIR/*.save

rm $TMP_DIR/*

 

 

cat > cah6.scf.fit.in << EOF

&control

   calculation='scf',                       #第一次自洽计算,k点网格较密

  restart_mode='from_scratch',

  prefix='cah6',

  pseudo_dir = '$PSEUDO_DIR/',

  outdir='$TMP_DIR/'

  tstress=.t.,

  tprnfor=.t.

/

&system

  ibrav = 3,

  celldm(1) = 6.42575168610880669416,

  nat= 7,

  ntyp= 2,

  ecutwfc = 90,

  occupations='smearing', smearing='methfessel-paxton', degauss=0.02

   la2F= .true.,

/

&electrons

  mixing_beta = 0.7

  conv_thr = 1.0d-9

/

ATOMIC_SPECIES

H    1.00794    H_pbe_xy.ncpp      #赝势文件和坐标对应,但只写种类

Ca  40.078     Ca_pbe_xy.ncpp

ATOMIC_POSITIONS{crystal}

H     0.75000  0.75000   0.50000

H     0.50000  0.25000   0.25000

H     0.25000  0.50000   0.75000

H     0.50000  0.75000   0.75000

H     0.25000  0.25000   0.50000

H     0.75000  0.50000   0.25000

Ca    0.00000  1.00000   1.00000

K_POINTS{automatic}

40 40 40 0 0 0

EOF

$PARA_PREFIX$PW_ROOT/pw.x < cah6.scf.fit.in >cah6.scf.fit.out

 

cat > cah6.scf.in << EOF  #第二次自洽计算,k点网格较疏

&control

  calculation='scf',

  restart_mode='from_scratch',

  prefix='cah6',

  pseudo_dir = '$PSEUDO_DIR/',

  outdir='$TMP_DIR/'

  tstress=.t.,

  tprnfor=.t.

/

&system

  ibrav = 3,

  celldm(1) = 6.42575168610880669416,

  nat= 7,

  ntyp= 2,

  ecutwfc = 90,

  occupations='smearing', smearing='methfessel-paxton', degauss=0.02

/

&electrons

  mixing_beta = 0.7

  conv_thr =  1.0d-9

/

ATOMIC_SPECIES

H   1.00794    H_pbe_xy.ncpp

Ca  40.078     Ca_pbe_xy.ncpp

ATOMIC_POSITIONS {crystal}

H     0.75000  0.75000   0.50000

H     0.50000  0.25000   0.25000

H     0.25000  0.50000   0.75000

H     0.50000  0.75000   0.75000

H     0.25000  0.25000   0.50000

H     0.75000  0.50000   0.25000

Ca    0.00000  1.00000   1.00000

K_POINTS{automatic}

20 20 20 00 0

EOF

$PARA_PREFIX $PW_ROOT/pw.x <cah6.scf.in >cah6.scf.out

#上条语句含义依次为:并行启动多少各核;在哪个路径下执行pw.x ;执行pw.x时从哪里读入数据,数据输出到哪里。

 

cat > cah6.elph.in << EOF

phonon of LA except Gamma

&inputph

tr2_ph=1.0d-12,

prefix='cah6',

amass(1)=1.00794,

amass(2)=40.078,

outdir='$TMP_DIR/',

 fildyn='cah6.dyn',

 fildvscf='cah6.dv'

 elph=.true.,

trans=.true.,

ldisp = .true.,

  nq1=10,nq2=10,nq3=10

/

EOF

$PARA_PREFIX $PW_ROOT/ph.x < cah6.elph.in >cah6.elph.out

#ph.x进行声子计算




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