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国花1989

铜虫 (小有名气)

应助: 0 (幼儿园)
金币: 768.8
红花: 1
帖子: 109
在线: 56.8小时
虫号: 2001124
注册: 2012-09-14
性别: MM
专业: 凝聚态物性I:结构、力学和

[求助] VASP+DFPT+phonopy(graphene) 已有2人参与

问题：计算石墨烯在ZA支有虚频，以下是我的计算过程和结果，望大神们指导···并欢迎探讨···

我的计算采用VASP+DFPT+phonopy（IBRION=8然后用phonopy处理）
超胞用的6*6*1,K点为9*9*1
这是我的INCAR
system=osc
ISTART=0
ICHARG=2
ENCUT=500
PREC = Accurate

ISMEAR=0
SIGMA=0.1
EDIFF=1E-08
IALGO=38
NELM=60

NSW=1
IBRION=8
EDIFFG=-1E-04
#POTIM=0.2

#ISIF=2
ADDGRID = .TRUE.

LREAL=.FALSE.
LWAVE=.FALSE.
LCHARG=.FALSE.

GGA=PE
#LMAXTAU=6
LSUBROT=T #
图片是我的计算结果（声子普）

我的计算输出为
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.272182855342E+04 0.27218E+04 -0.10197E+05  2080 0.106E+03
DAV: 2 -0.158855122404E+03 -0.28807E+04 -0.27773E+04  3040 0.252E+02
DAV: 3 -0.692955056835E+03 -0.53410E+03 -0.53287E+03  2400 0.121E+02
DAV: 4 -0.708964673237E+03 -0.16010E+02 -0.15955E+02  2400 0.276E+01
DAV: 5 -0.709397935827E+03 -0.43326E+00 -0.43292E+00  2816 0.403E+00 0.376E+01
DAV: 6 -0.677015902513E+03 0.32382E+02 -0.30477E+01  2144 0.100E+01 0.221E+01
DAV: 7 -0.664463657658E+03 0.12552E+02 -0.41458E+01  2240 0.115E+01 0.568E+00
DAV: 8 -0.664220895831E+03 0.24276E+00 -0.90711E-01  2304 0.195E+00 0.548E-01
DAV: 9 -0.664172638386E+03 0.48257E-01 -0.72933E-02  2336 0.478E-01 0.436E-01
DAV:  10 -0.664099768725E+03 0.72870E-01 -0.84114E-02  2176 0.397E-01 0.358E-01
DAV:  11 -0.664112393672E+03 -0.12625E-01 -0.22063E-02  2208 0.237E-01 0.218E-01
DAV:  12 -0.664136461507E+03 -0.24068E-01 -0.45457E-03  2176 0.128E-01 0.794E-02
DAV:  13 -0.664148178612E+03 -0.11717E-01 -0.58636E-04  2080 0.385E-02 0.493E-02
DAV:  14 -0.664168062230E+03 -0.19884E-01 -0.29950E-03  2048 0.562E-02 0.168E-02
DAV:  15 -0.664171036448E+03 -0.29742E-02 -0.31765E-04  2144 0.190E-02 0.466E-03
DAV:  16 -0.664171436932E+03 -0.40048E-03 -0.22567E-05  2016 0.597E-03 0.404E-03
DAV:  17 -0.664171668598E+03 -0.23167E-03 -0.11372E-05  1952 0.482E-03 0.158E-03
DAV:  18 -0.664171760753E+03 -0.92155E-04 -0.18372E-07  2016 0.886E-04 0.930E-04
DAV:  19 -0.664171817344E+03 -0.56591E-04 -0.58797E-07  1952 0.968E-04 0.499E-04
DAV:  20 -0.664171832640E+03 -0.15296E-04 0.15921E-08  1600 0.358E-04 0.212E-04
DAV:  21 -0.664171834878E+03 -0.22384E-05 0.10949E-07  1728 0.142E-04 0.871E-05
DAV:  22 -0.664171835375E+03 -0.49700E-06 0.12023E-07  1216 0.818E-05 0.405E-05
DAV:  23 -0.664171835374E+03 0.11933E-08 0.12113E-07  1632 0.309E-05 0.335E-05
DAV:  24 -0.664171835378E+03 -0.46202E-08 0.12142E-07  1376 0.143E-05 0.323E-05
DAV:  25 -0.664171835380E+03 -0.13497E-08 0.12267E-07  1504 0.710E-06 0.323E-05
DAV:  26 -0.664171835379E+03 0.78944E-09 0.12150E-07  1568 0.408E-06 0.323E-05
DAV:  27 -0.664171835379E+03 -0.12005E-09 0.12105E-07  1440 0.260E-06 0.323E-05
DAV:  28 -0.664171835379E+03 0.27285E-09 0.12203E-07  1408 0.177E-06 0.323E-05
DAV:  29 -0.664171835379E+03 -0.18554E-09 0.12074E-07  1440 0.130E-06 0.323E-05
DAV:  30 -0.664171835379E+03 -0.34925E-09 0.12095E-07  1408 0.916E-07 0.323E-05
DAV:  31 -0.664171835379E+03 -0.21828E-10 0.12119E-07  1440 0.694E-07 0.323E-05
DAV:  32 -0.664171835379E+03 0.22919E-09 0.12216E-07  1440 0.529E-07 0.323E-05
DAV:  33 -0.664171835380E+03 -0.47658E-09 0.12042E-07  1376 0.414E-07 0.323E-05
DAV:  34 -0.664171835379E+03 0.57116E-09 0.12199E-07  1440 0.319E-07 0.323E-05
DAV:  35 -0.664171835379E+03 -0.76398E-10 0.12135E-07  1440 0.252E-07 0.323E-05
DAV:  36 -0.664171835379E+03 0.24374E-09 0.12205E-07  1408 0.196E-07 0.323E-05
DAV:  37 -0.664171835380E+03 -0.81127E-09 0.12073E-07  1440 0.156E-07 0.323E-05
DAV:  38 -0.664171835379E+03 0.17099E-09 0.12154E-07  1440 0.123E-07 0.323E-05
DAV:  39 -0.664171835379E+03 0.40382E-09 0.12159E-07  1344 0.985E-08 0.323E-05
DAV:  40 -0.664171835379E+03 -0.98225E-10 0.12241E-07  1280 0.775E-08 0.323E-05
DAV:  41 -0.664171835379E+03 -0.33833E-09 0.12078E-07  1344 0.626E-08 0.323E-05
DAV:  42 -0.664171835379E+03 0.43656E-10 0.12095E-07  1312 0.495E-08 0.323E-05
DAV:  43 -0.664171835379E+03 0.36744E-09 0.12211E-07  1280 0.402E-08 0.323E-05
DAV:  44 -0.664171835379E+03 -0.10186E-09 0.12245E-07  1344 0.319E-08 0.323E-05
DAV:  45 -0.664171835379E+03 0.12369E-09 0.12187E-07  1344 0.263E-08 0.323E-05
DAV:  46 -0.664171835379E+03 0.72760E-10 0.12178E-07  1312 0.209E-08 0.323E-05
DAV:  47 -0.664171835379E+03 0.47294E-10 0.12281E-07  1344 0.171E-08 0.323E-05
DAV:  48 -0.664171835379E+03 -0.36380E-09 0.12229E-07  1280 0.137E-08 0.323E-05
DAV:  49 -0.664171835379E+03 0.50568E-09 0.12234E-07  1248 0.113E-08 0.323E-05
DAV:  50 -0.664171835379E+03 0.18190E-09 0.12249E-07  1248 0.913E-09 0.323E-05
DAV:  51 -0.664171835379E+03 -0.25466E-09 0.12181E-07  1248 0.757E-09 0.323E-05
DAV:  52 -0.664171835379E+03 -0.43292E-09 0.12121E-07  1248 0.617E-09 0.323E-05
DAV:  53 -0.664171835379E+03 0.45475E-09 0.12276E-07  1248 0.521E-09 0.323E-05
DAV:  54 -0.664171835379E+03 -0.29468E-09 0.12108E-07  1248 0.430E-09 0.323E-05
DAV:  55 -0.664171835379E+03 0.28740E-09 0.12326E-07  1248 0.367E-09 0.323E-05
DAV:  56 -0.664171835379E+03 -0.37835E-09 0.12157E-07  1248 0.306E-09 0.323E-05
DAV:  57 -0.664171835380E+03 -0.44020E-09 0.12191E-07  1248 0.267E-09 0.323E-05
DAV:  58 -0.664171835379E+03 0.32014E-09 0.12200E-07  1248 0.229E-09 0.323E-05
DAV:  59 -0.664171835379E+03 0.66939E-09 0.12163E-07  1152 0.201E-09 0.323E-05
DAV:  60 -0.664171835379E+03 -0.56025E-09 0.12214E-07  1152 0.175E-09
1 F= -.66417184E+03 E0= -.66416732E+03  d E =-.902703E-02
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.664171835379E+03 -0.12733E-09 0.12201E-07  1056 0.157E-09
DAV: 2 -0.664171835379E+03 0.37835E-09 0.12343E-07  1056 0.139E-09
DAV: 3 -0.664171835379E+03 -0.25466E-09 0.12138E-07  1056 0.127E-09
Linear response DOF=          2
Linear response progress:
  Degree of freedom: 1/  2
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.148813587331E+00 -0.14881E+00 0.32617E-02  9250 0.857E-01
RMM: 2 -0.122463619931E+00 0.26350E-01 -0.10851E-02  5855 0.224E-01 0.259E-01
RMM: 3 -0.119917510682E+00 0.25461E-02 -0.39110E-03  5328 0.100E-01 0.130E-01
RMM: 4 -0.118931791076E+00 0.98572E-03 -0.56747E-04  5382 0.418E-02 0.493E-02
RMM: 5 -0.118582905734E+00 0.34889E-03 -0.59806E-05  5363 0.155E-02 0.870E-03
RMM: 6 -0.118603091486E+00 -0.20186E-04 -0.35631E-06  5781 0.362E-03 0.213E-03
RMM: 7 -0.118619378680E+00 -0.16287E-04 -0.11216E-06  5941 0.115E-03 0.713E-04
RMM: 8 -0.118619293187E+00 0.85493E-07 -0.15409E-06  6010 0.383E-04 0.271E-04
RMM: 9 -0.118619719101E+00 -0.42591E-06 -0.15407E-06  6115 0.183E-04 0.121E-04
RMM:  10 -0.118619285641E+00 0.43346E-06 -0.13532E-06  6166 0.146E-04 0.607E-05
RMM:  11 -0.118619171547E+00 0.11409E-06 -0.13236E-06  6445 0.119E-04 0.321E-05
RMM:  12 -0.118619180885E+00 -0.93376E-08 -0.15839E-06  6833 0.100E-04 0.191E-05
RMM:  13 -0.118619210317E+00 -0.29432E-07 -0.14772E-06  7348 0.808E-05 0.109E-05
RMM:  14 -0.118619231149E+00 -0.20832E-07 -0.16626E-06  7741 0.688E-05 0.545E-06
RMM:  15 -0.118619219601E+00 0.11549E-07 -0.14926E-06  7782 0.649E-05 0.361E-06
RMM:  16 -0.118619249265E+00 -0.29665E-07 -0.17996E-06  8223 0.602E-05 0.262E-06
RMM:  17 -0.118619204794E+00 0.44472E-07 -0.13753E-06  8067 0.594E-05 0.173E-06
force on displaced ion    1 direction 1 : -61.436  -0.000 0.000
Linear response progress:
  Degree of freedom: 2/  2
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1 -0.110434693204E+00 -0.11043E+00 0.27705E-03  3660 0.622E-01
RMM: 2 -0.107524025501E+00 0.29107E-02 -0.37807E-03  3225 0.109E-01 0.175E-01
RMM: 3 -0.106516338541E+00 0.10077E-02 -0.44343E-04  2624 0.406E-02 0.944E-02
RMM: 4 -0.105721296554E+00 0.79504E-03 -0.45926E-04  2742 0.385E-02 0.145E-02
RMM: 5 -0.105922642210E+00 -0.20135E-03 -0.24097E-05  2998 0.912E-03 0.302E-03
RMM: 6 -0.105895526110E+00 0.27116E-04 -0.10421E-06  3271 0.188E-03 0.114E-03
RMM: 7 -0.105911113437E+00 -0.15587E-04 -0.14701E-07  2970 0.633E-04 0.161E-04
RMM: 8 -0.105909853470E+00 0.12600E-05 0.38011E-08  3426 0.143E-04 0.781E-05
RMM: 9 -0.105910392499E+00 -0.53903E-06 0.47833E-08  3420 0.747E-05 0.415E-05
RMM:  10 -0.105910044845E+00 0.34765E-06 -0.10475E-08  3584 0.532E-05 0.204E-05
RMM:  11 -0.105909834667E+00 0.21018E-06 0.24963E-08  3609 0.517E-05 0.138E-05
RMM:  12 -0.105909960334E+00 -0.12567E-06 -0.16925E-08  3804 0.357E-05 0.668E-06
RMM:  13 -0.105909931785E+00 0.28549E-07 0.67272E-09  3895 0.316E-05 0.351E-06
RMM:  14 -0.105909900178E+00 0.31607E-07 0.18023E-08  4110 0.265E-05 0.207E-06
RMM:  15 -0.105909909342E+00 -0.91648E-08 -0.11498E-08  4031 0.245E-05 0.107E-06
force on displaced ion    1 direction 3 : 0.000 0.000 -14.353
Linear response finished

声子普在ZA支有虚频，（1）二维材料用VASP的DFPT（IBRION=8）计算有什么要注意的吗？
                           （2）我的Degree of freedom:  2，我知道二维材料的自由度为2，但是计算声子普是不是三个方向都要震动呢？大神们的计算结果也这样吗？我是刚入门，很纠结··

望大神指导·····

graphene-2fc-DFPT.jpg