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hexin1982

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[ÇóÖú] PDOSÖÐÈçºÎÈ·¶¨¸÷·Ö¹ìµÀ ÒÑÓÐ1È˲ÎÓë

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# E (eV)   ldos(E)   pdos(E)    pdos(E)    pdos(E)    pdos(E)    pdos(E)   
-5.000  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-4.900  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-4.800  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-4.700  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-4.600  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-4.500  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-4.400  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-4.300  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-4.200  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-4.100  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-4.000  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-3.900  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-3.800  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-3.700  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-3.600  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-3.500  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-3.400  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-3.300  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-3.200  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-3.100  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-3.000  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-2.900  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-2.800  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
-2.700  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00  0.000E+00
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souledge

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CODE:
  CHARACTER (len=1)  :: l_label(0:3)=(/'s','p','d','f'/)
  CHARACTER (len=7)  :: lm_label(1:7,1:3)=reshape( (/ &
    'z      ','x      ','y      ','       ','       ','       ','       ', &
    'z2     ','xz     ','yz     ','x2-y2  ','xy     ','       ','       ', &
    'z3     ','xz2    ','yz2    ','zx2-zy2','xyz    ','x3-3xy2','3yx2-y3' /), (/7,3/) )

projwfc.xµÄÊä³öÖÐÒ²ÓÐÕâÑùµÄÌáʾ£º
CODE:
     state # 129: atom  33 (Ti ), wfc  1 (l=0 m= 1)
     state # 130: atom  33 (Ti ), wfc  2 (l=1 m= 1)
     state # 131: atom  33 (Ti ), wfc  2 (l=1 m= 2)
     state # 132: atom  33 (Ti ), wfc  2 (l=1 m= 3)
     state # 133: atom  33 (Ti ), wfc  3 (l=0 m= 1)
     state # 134: atom  33 (Ti ), wfc  4 (l=2 m= 1)
     state # 135: atom  33 (Ti ), wfc  4 (l=2 m= 2)
     state # 136: atom  33 (Ti ), wfc  4 (l=2 m= 3)
     state # 137: atom  33 (Ti ), wfc  4 (l=2 m= 4)
     state # 138: atom  33 (Ti ), wfc  4 (l=2 m= 5)

ÔÚPP/DocÖУ¬»¹Óиü¼ÓÏêϸµÄÎĵµËµÃ÷£º
CODE:
   ::: Orbital Order
   
      Order of m-components for each l in the output:
      
          1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(l*phi), sin(l*phi)
      
      where phi is the polar angle:x=r cos(theta)cos(phi), y=r cos(theta)sin(phi)
      This is determined in file flib/ylmr2.f90 that calculates spherical harmonics.
      
      for l=1:
        1 pz     (m=0)
        2 px     (real combination of m=+/-1 with cosine)
        3 py     (real combination of m=+/-1 with sine)
      
      for l=2:
        1 dz2    (m=0)
        2 dzx    (real combination of m=+/-1 with cosine)
        3 dzy    (real combination of m=+/-1 with sine)
        4 dx2-y2 (real combination of m=+/-2 with cosine)
        5 dxy    (real combination of m=+/-2 with sine)

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4Â¥2016-07-25 21:45:05
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hexin1982

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2Â¥2016-07-24 21:33:17
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

jpchou

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

???@???n???????????????? VASP output files (DOSCAR, EIGENVAL, PROCAR....)
?????????????^??n???
3Â¥2016-07-25 17:28:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

souledge

ר¼Ò¹ËÎÊ (ÖøÃûдÊÖ)

???????:
3?: Originally posted by jpchou at 2016-07-25 17:28:33
???@???n???????????????? VASP output files (DOSCAR, EIGENVAL, PROCAR....)
?????????????^??n???

?????QE (Quantum-Espresso) ???????????VASP??
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5Â¥2016-07-25 21:46:56
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