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chinagoodnes

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应助: 9 (幼儿园)
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注册: 2011-12-04
专业: 凝聚态物性 II ：电子结构

[求助] 【求助】关于PWSCF结构优化效率低的问题已有3人参与

各位大侠，最近刚接触PWSCF，感觉用它优化晶格结构的效率太低了，同样的收敛标准，VASP很快就能达到，而PWSCF则进度非常慢，求教如何提高PWSCF结构优化效率。以下是我的输入文件：
&CONTROL
calculation = "vc-relax" ,
restart_mode = 'from_scratch' ,
outdir='./outdir' ,
pseudo_dir = '/home/fpzheng/software/espresso/pseudo'
wfcdir='./wfcdir'
tstress = .true. ,
tprnfor = .true. ,
      nstep =  1000  ,
            etot_conv_thr = 3.0E-9  ,
            forc_conv_thr = 1.0D-5 ,
/
&SYSTEM
ibrav = 0 ,
A = 1.0 ,
                  nat  =  8 ,
                  ntyp  =  2 ,
                  ecutwfc  =  150 ,
               occupations  =  'smearing' ,
                  smearing  =  'gaussian' ,
                  degauss  =  0.008 ,
                     nspin  =  1 ,
               lda_plus_u  =  .false. ,
/
&ELECTRONS
         electron_maxstep  =  200  ,
                  conv_thr  =  1.0d-8  ,
         diagonalization = 'david' ,
/
&IONS
ion_dynamics='damp'
/
&CELL
cell_dynamics = 'damp-w' ,
press = 0.00 ,
/
CELL_PARAMETERS
5.964485017 0.000000000 0.000035109
0.000000000 3.949311876 0.000000000
-1.408863037 0.000000000  10.280780564
ATOMIC_SPECIES
Te 127.603 Te.pbe-hgh.UPF
Zr 91.224  Zr.pbe-sp-hgh.UPF
ATOMIC_POSITIONS crystal
Te    0.763708679 0.250000000 0.553759505
Te    0.236291321 0.750000000 0.446240495
Te    0.429497045 0.250000000 0.173131609
Te    0.570502925 0.750000000 0.826868391
Te    0.911357962 0.250000000 0.168101761
Te    0.088642038 0.750000000 0.831898239
Zr    0.288988739 0.250000000 0.666358450
Zr    0.711011261 0.750000000 0.333641550
K_POINTS automatic
10 16 6 1 1 1

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1楼 2014-07-26 15:25:07

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yyyu200

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【答案】应助回帖

★ ★
感谢参与，应助指数 +1
chinagoodnes: 金币+2, ★★★很有帮助 2014-07-30 12:43:28

ecutwfc 取150是否测试赝势收敛
ion_dynamics 和cell_dynamics 用cg

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6楼2014-07-28 16:21:36

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chinagoodnes

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应助: 9 (幼儿园)
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专业: 凝聚态物性 II ：电子结构

接下来是每个离子步之间的能量差，可以看出，确实每个离子步后能量降低了，但是也太慢了吧？
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2楼2014-07-26 15:26:24

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