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liuchenhan

гæ (СÓÐÃûÆø)

[ÇóÖú] vasp ·¶µÂ»ªÄ£Äⱨ´í

±¾ÈË×î½üÏë×öÁ½¿éAu°åÖ®¼äµÄ¾§¸ñÓÅ»¯£¬×ó²àAuÓëÓÒ²àAuº¬Óз¶µÂ»ªÐÞÕý
INCARÈçÏÂ
ISTART=0
ICHARG=2
PREC=Normal
LREAL=Auto
ENCUT=300

IBRION=2
ISIF=4
NSW=500
POTIM=0.5

NELM = 80
NELMIN = 4
EDIFF=0.1E-4
EDIFFG=-0.1E-3

GGA = MK
PARAM1 = 0.1234
PARAM2 = 1.0000
LUSE_VDW = .TRUE.
AGGAC = 0.0000

AMIN=0.01
NGX=24
NGY=24
NGZ=374

LCHARG=.T.
LWAVE=.T.
ISMEAR=0
sigma=0.1
ALGO=Fast

È»ºó×ÜÊDZ¨´í£¬²»ÖªµÀʲôԭÒò
-----------------------------------------------------------------------------
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(           2 )
WAVECAR not read
entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DESATURATE: out of range -5.551115123125783E-017
DESATURATE: out of range -5.551115123125783E-017
DESATURATE: out of range -5.551115123125783E-017
DESATURATE: out of range -5.551115123125783E-017
DESATURATE: out of range -5.551115123125783E-017
DESATURATE: out of range -5.551115123125783E-017
DESATURATE: out of range -5.551115123125783E-017
DESATURATE: out of range -5.551115123125783E-017
DESATURATE: out of range -5.551115123125783E-017
DESATURATE: out of range -5.551115123125783E-017
DESATURATE: out of range -5.551115123125783E-017
DESATURATE: out of range -5.551115123125783E-017
DESATURATE: out of range -5.551115123125783E-017
DESATURATE: out of range -5.551115123125783E-017
DESATURATE: out of range -5.551115123125783E-017
DESATURATE: out of range -5.551115123125783E-017

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liuchenhan

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by zh11111 at 2015-07-02 13:33:06
Çë½ÌÒ»¸öÎÊÌ⣺ÎÒÔÚ×ö½á¹¹ÓÅ»¯Ê±ÊäÈëINCAR  LREAL = Auto
ALGO = F
! IALGO = 48



NELMDL= 8

ENCUT = 400 eV
PREC = A   
   
ISMEAR = 0
SIGMA = 0.1

LWAVE = F
LCHARG = F

! L ...

ÎÒ¾õµÃÓ¦¸ÃÊÇÓ÷¶µÂ»ªÐÞÕýµÄʱºò¸Ä±äÁ˽»»»¹ØÁªº¯ÊýµÄ¼ÆËã·½·¨£¬¶øÕâ¸ö·½·¨ÊÇ·¶µÂ»ªÐÞÕý±ØÐëÓõ½ÁË£¬ËùÒÔÓ¦¸Ãû¹ØÏµ¡£vaspÖ»ÊÇÌáÐÑÄãһϡ£
3Â¥2015-07-03 08:42:42
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 13 ¸ö»Ø´ð

zh11111

Òø³æ (ÕýʽдÊÖ)

---

Çë½ÌÒ»¸öÎÊÌ⣺ÎÒÔÚ×ö½á¹¹ÓÅ»¯Ê±ÊäÈëINCAR  LREAL = Auto
ALGO = F
! IALGO = 48



NELMDL= 8

ENCUT = 400 eV
PREC = A   
   
ISMEAR = 0
SIGMA = 0.1

LWAVE = F
LCHARG = F

! LORBIT = 12

ISPIN = 2

NELM = 100            

  ISIF = 2
  NELMIN = 8
  EDIFF = 1E-5
  EDIFFG = -0.01
  NSW = 500
  IBRION = 2
  
  #vdW-DF optB86b
LUSE_VDW = .TRUE.
AGGAC = 0.0000
GGA = MK
PARAM1 = 0.1234
PARAM2 = 1.0000
  Êä³ö½á¹û¡°ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(           1 )
WAVECAR not read
entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
table not legible, calculating kernel¡±¡£ÇëÎÊÕâÊÇÎªÊ²Ã´ÄØ£¿
---
2Â¥2015-07-02 13:33:06
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zh11111

Òø³æ (ÕýʽдÊÖ)

---

ÒýÓûØÌû:
3Â¥: Originally posted by liuchenhan at 2015-07-03 08:42:42
ÎÒ¾õµÃÓ¦¸ÃÊÇÓ÷¶µÂ»ªÐÞÕýµÄʱºò¸Ä±äÁ˽»»»¹ØÁªº¯ÊýµÄ¼ÆËã·½·¨£¬¶øÕâ¸ö·½·¨ÊÇ·¶µÂ»ªÐÞÕý±ØÐëÓõ½ÁË£¬ËùÒÔÓ¦¸Ãû¹ØÏµ¡£vaspÖ»ÊÇÌáÐÑÄãһϡ£...

лл£¡ÎÊÌâ½â¾öÁË£ºÎÒÔÚ¹¤×÷Ŀ¼Ï¶ÔkernelÎļþ×öÁ˲»ºÏÀíµÄ²Ù×÷µ¼Ö¼ÆËãʱ¶Á²»µ½
---
4Â¥2015-07-03 11:40:32
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zuocuiping

ľ³æ (Ö°Òµ×÷¼Ò)

ÒýÓûØÌû:
3Â¥: Originally posted by liuchenhan at 2015-07-03 08:42:42
ÎÒ¾õµÃÓ¦¸ÃÊÇÓ÷¶µÂ»ªÐÞÕýµÄʱºò¸Ä±äÁ˽»»»¹ØÁªº¯ÊýµÄ¼ÆËã·½·¨£¬¶øÕâ¸ö·½·¨ÊÇ·¶µÂ»ªÐÞÕý±ØÐëÓõ½ÁË£¬ËùÒÔÓ¦¸Ãû¹ØÏµ¡£vaspÖ»ÊÇÌáÐÑÄãһϡ£...

You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING   
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5Â¥2015-07-11 10:11:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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