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×òÌì¸Õ°ÑQE°²×°£¬Íê³É£¬ÏëÄ£·ÂÂÛ̳ÀïÒ»¸öÅóÓѵļÆËã¹ý³Ì½øÐÐÒ»´ÎÔËË㣬Çó½â¾ö¡£Ê×ÏȽ¨Á¢Ò»¸ö´¿Îı¾Îĵµ£¬ÄÚÈÝÖ±½Ó½«ÕâλÅóÓѱ༭ºÃµÄÕ³Ìù¹ýÀ´£¬ÄÚÈÝÈçÏ£º
&CONTROL
                 calculation = 'scf' ,
                      outdir = './' ,
                  pseudo_dir = './' ,
                      prefix = 'silicon' ,
/
&SYSTEM
                       ibrav = 2,
                   celldm(1) = 10.2,
                         nat = 2,
                        ntyp = 1,
                     ecutwfc = 12.0 ,
                        nbnd = 8,
            exxdiv_treatment = 'gygi-baldereschi' ,
/
&ELECTRONS
/
ATOMIC_SPECIES
   Si   28.08600  Si.vbc.UPF
ATOMIC_POSITIONS
   Si      0.000000000    0.000000000    0.000000000
   Si      0.250000000    0.250000000    0.250000000
K_POINTS
2
   0.250000000    0.250000000    0.750000000      3.000000000   
   0.250000000    0.250000000    0.250000000      1.000000000


Ö´ÐеÄÃüÁîΪ£º$espresso-5.3.2/bin/pw.x<si.scf.in>si.scf.out


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zhaoqiyi@zhaoqiyi-HP-G42-Notebook-PC:~$ espresso-5.1.2/bin/pw.x<si.scf.in>si.scf.out
STOP 1

ͬʱ²úÉúµÄÒ»¸öÎĵµsi.scf.out£¬Õâ¸öÓ¦¸ÃÊÇÊä³öÎļþ°É£¬Àï±ßÏÔʾµÄÄÚÈÝΪ£º
Program PWSCF v.5.1.2 starts on 13Jun2015 at 19:54:28

     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

     Serial version
     Waiting for input...
     Reading input from standard input
     Message from routine read_cards :
     DEPRECATED: no units specified in ATOMIC_POSITIONS card
     Message from routine read_cards :
     ATOMIC_POSITIONS: units set to alat

     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

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine readpp (2):
     file ./Si.vbc.UPF not found
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

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KalaShayminS

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

ÒýÓûØÌû:
6Â¥: Originally posted by ÕÔÆæÒ» at 2015-06-13 21:42:28
ͨ¹ýÄúµÄ˵·¨ÎÒ°´ÕÕ×Ô¼ºµÄÀí½â²Ù×÷ÁËһϣ¬Õâ´ÎÊä³öÎļþÄÚÈÝÈçÏ£º

     Program PWSCF v.5.1.2 starts on 13Jun2015 at 21:23:55

     This program is part of the open-source Quantum ESPRESSO suite
...

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4Â¥2015-06-13 21:16:38
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KalaShayminS

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3Â¥: Originally posted by ÕÔÆæÒ» at 2015-06-13 21:14:47
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5Â¥2015-06-13 21:22:04
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