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zheng8386

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edward_elic

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aborting loop because EDIFF is reached

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SYSTEM = BPTO

   ISTART =       0    job   : 0-new, 1-cont, 2-samecut
   PREC   =  Accurate
   ADDGRID = .TRUE.   reduce the noise in the forces
   SYMPREC = 1E-10
   ENCUT  =   520.0
   EDIFF  =  1E-04    energy stopping-criterion for ELM
   ALGO  =    normal  algorithm for electronic minimisation (normal: DAV, veryfast: RMM, fast: DAV+RMM
  LCHARG  = .TRUE.  write electronic charge density
  LWAVE   = .TRUE.  write WAVECAR
   ISMEAR =     -5    (-1-Fermi, 1-Methfessel/Paxton, 0:Gaussian, -5:Blochl tetrahedron)
   SIGMA  =     0.05   broadening in eV
DIPOL = 0.05 0.05 0.05
LCALCPOL = .TRUE.

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0
Monkhorst-Pack
5 7 3
0 0 0

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302Â¥2015-07-11 07:49:01
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guodanpi0024

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303Â¥2015-08-24 20:52:18
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gavinliu7390

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303Â¥: Originally posted by guodanpi0024 at 2015-08-24 20:52:18
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try IALGO=48 in your INCAR.
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304Â¥2015-08-26 00:08:42
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guodanpi0024

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
304Â¥: Originally posted by gavinliu7390 at 2015-08-26 00:08:42
try IALGO=48 in your INCAR....

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305Â¥2015-08-26 10:38:49
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liyuanzhi66

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VASP¼ÆËãCeO2ʱÄÜ·ñ¸ù¾ÝoutcarÖеÄtotal chargeÈ·¶¨CeÔ­×ӵļÛ̬
306Â¥2015-10-15 12:29:21
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gavinliu7390

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Ò¶ÂäÓ¥·É

ÒýÓûØÌû:
306Â¥: Originally posted by liyuanzhi66 at 2015-10-15 12:29:21
VASP¼ÆËãCeO2ʱÄÜ·ñ¸ù¾ÝoutcarÖеÄtotal chargeÈ·¶¨CeÔ­×ӵļÛ̬

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307Â¥2015-10-15 23:59:19
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ÄäÃû

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308Â¥2015-12-05 22:11:50
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ÁèÔÆÖ¾123

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309Â¥2015-12-17 20:50:42
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