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小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » QE(Pwscf) » 【求助】关于PWSCF结构优化效率低的问题
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chinagoodnes

新虫 (小有名气)

[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

金虫 (小有名气)

【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

新虫 (小有名气)
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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huxiao.gl

木虫 (小有名气)

【答案】应助回帖

感谢参与，应助指数 +1
ecutwfc  =  150 , 是不是有点太高了？虽然是守恒赝势。VASP也是设的这么高？
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good luck
4楼2014-07-27 05:10:48
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绿遍山原

铜虫 (小有名气)

【答案】应助回帖

★
感谢参与，应助指数 +1
chinagoodnes: 金币+1, ★有帮助 2014-07-30 12:43:13
forc_conv_thr = 1.0D-5 大概是0.0002eV/Angstrom
vasp也是这么高？
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要夢遊，不要催眠。
5楼2014-07-28 14:33:48
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