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北京石油化工學(xué)院2026年研究生招生接收調(diào)劑公告

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happyzyf

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注冊(cè): 2011-04-09
性別: MM
專業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)

[求助] number of bands has changed, file: 234 present: 233

我利用vasp做STM模擬，PARCHG里面的電荷密度數(shù)據(jù)全部為0。out文件內(nèi)容如下：running on 1 nodes
distr:  one band on 1 nodes, 1 groups
vasp.5.2.12 26May11 complex
POSCAR found type information on POSCAR  C  H  N
POSCAR found :  3 types and    104 ions
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
  number of bands has changed, file: 234 present: 233
  trying to continue reading WAVECAR, but it might fail
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(          1 )
reading WAVECAR
the WAVECAR file was read sucessfully
mpiexec_b42 (handle_stdin_input 1027): stdin problem; if pgm is run in background, redirect from /dev/null
mpiexec_b42 (handle_stdin_input 1027): stdin problem; if pgm is run in background, redirect from /dev/null
Calculating partial charge density.
Open file 1 INCAR for input.
NDMOD =  -3
Energy range vs. Fermi energy from INCAR: -0.400 0.000
Efermi = -3.284
No KPOINTS given: use all of them.

*****************************************************
* Parameters from pardens
*****************************************************

NBMOD is set to  -3
Selected energy range (EINT) -3.6841  -3.2841
Selected all k-points to calculate charge density.
mpiexec_b42 (handle_stdin_input 1027): stdin problem; if pgm is run in background, redirect from /dev/null
mpiexec_b42 (handle_stdin_input 1027): stdin problem; if pgm is run in background, redirect from /dev/null
mpiexec_b42 (handle_stdin_input 1027): stdin problem; if pgm is run in background, redirect from /dev/null
mpiexec_b42 (handle_stdin_input 1027): stdin problem; if pgm is run in background, redirect from /dev/null
k-point no. 1; bands inside the range 0

k-point no. 2; bands inside the range 0

k-point no. 3; bands inside the range 0

Finished calculating partial charge density.
VASP will stop now.
我的INCAR：
ISTART = 1
PREC = High
ENCUT = 400.0
#EDIFF = 1E-4
#EDIFFG=-0.01
#NSW = 0
#IBRION = -1
ICHARG = 11
#ISIF = 2
ISMEAR = 0
#SIGMA = 0.2
#NELMIN = 20
#GGA = PE
LREAL= Auto
#LORBIT = 11
#EMIN = -10
#EMAX = 10
#NEDOS = 10000
LPARD = .TRUE.
NBMOD = -3
EINT = -0.4 0
#RWIGS = 0.863 0.370 0.741
#NPAR = 1
POSCAR：
SYSTEM=CHN
1.00000000000000
19.0000000000000000 0.0000000000000000 0.0000000000000000
   0.0000000000000000 30.0000000000000000 0.0000000000000000
   0.0000000000000000 0.0000000000000000 10.0000000000000000
C H N
80 20    4
Selective dynamics
Direct
  0.2882791856453720  0.6259798879381234  0.9947499427117279 T T T
  0.3259606781069956  0.5843290420934317  0.9953103654324460 T T T
  0.4045356918487999  0.5843280798146553  0.9954906824315495 T T T
  0.4422456535900429  0.6259721091903391  0.9953273868200726 T T T
  0.4028963153977620  0.6669814833917825  0.9948066821546949 T T T
  0.3276571282361313  0.6669860615977083  0.9944272945801675 T T T
  0.2106845811664319  0.6282242469267785  0.9944531097607840 T T T
  0.2829104829866145  0.5435783981191723  0.9956499411238919 T T T
  0.4475569373066749  0.5435831496921100  0.9957451726702333 T T T
  0.5198533835517078  0.6282178097079051  0.9955943936915210 T T T
  0.4395778149146626  0.7093072405186278  0.9946720534246725 T T T
  0.2910363731675849  0.7093243269526598  0.9936687161822721 T T T
  0.2166055278427283  0.7113503969952359  0.9931054068458511 T T T
  0.1841032816974382  0.7535008340216277  0.9924677552619401 T T T
  0.2884097137980587  0.7904312800186079  0.9926739246532325 T T T
  0.3274028067265388  0.7506456533709538  0.9934079288958750 T T T
  0.4032602751211377  0.7506392789577895  0.9940681706145688 T T T
  0.4422937788233667  0.7904114049437996  0.9941897214829256 T T T
  0.5465628003704015  0.7534518358375600  0.9952613524370927 T T T
  0.5140148295303744  0.7113206507514803  0.9951558773776311 T T T
  0.5542518347142790  0.6704364427570082  0.9955107161931454 T T T
  0.6281023881903330  0.6726276868608672  0.9957365771352441 T T T
  0.6695477587251258  0.6350824278262743  0.9960753412971670 T T T
  0.6409610425625861  0.5920953778751713  0.9961526504567584 T T T
  0.5633194990445884  0.5888395321321567  0.9959050408470185 T T T
  0.5273211914667941  0.5465230762490265  0.9958747190544448 T T T
  0.5746321054997473  0.5085720991466375  0.9959491084212706 T T T
  0.5398725159535525  0.4667169447936063  0.9958122956800645 T T T
  0.4615819098345492  0.4641985114136399  0.9957638823633334 T T T
  0.4118667008752988  0.5006288497026098  0.9958013238552570 T T T
  0.2031499777691707  0.5465113422565995  0.9956637960596327 T T T
  0.1558246038837181  0.5085477875873063  0.9960708300778445 T T T
################################################
KPOINTS：
Automatic
0
Gama
5 1 1
0 0 0
煩請(qǐng)各位大俠幫忙解決一下，多謝啦~~

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