number of G-vector changed in star

Message

dft22000 · #1 Post by **dft22000** » Tue Oct 11, 2011 11:38 am

Dear vasp users,

I got an error message when I try to calculate the polarization with "LCALCPOL". Can someone tell me what is this error ?

Thank you in advance

##############################################
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
2989 2986
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
2981 2986
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
2986 2994
3014 3004
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
2981 2986
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
2989 2986
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
2986 2994
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
3014 3004
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
2981 2986
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
2989 2986
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
2986 2994
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
3014 3004
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
2981 2986
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
2989 2986
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
2986 2994
internal error in GENERATE_KPOINTS_TRANS: number of G-vector changed in star
3014 3004
##############################################

INCAR

NWRITE = 2
PREC = normal
LWAVE = .TRUE.
LCHARG = .TRUE.

ALGO = V algorithm
LDIAG = T sub-space diagonalisation
LREAL=.FALSE.
NELMIN = 4
EDIFF = 1E-6
ENCUT = 450.0

ISMEAR = 0
SIGMA = 0.1

LPLANE = .TRUE.
NPAR = 4
LSCALU = .FALSE.
SIM = 4

LCALCPOL = .TRUE.
NPPSTR = 6
DIPOL = 0.50 0.50 0.50

##############################################

KPOINTS

Automatic mesh
0
G
4 6 2
0. 0. 0.

##############################################

POSCAR

5.47390958000000
1.3868555100000000 0.0000000000000000 -0.2049691100000000
0.0000000000000000 1.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 2.4264355200000001
8 8 28
Direct
0.2230096702423754 0.7250341447235250 0.3892130086680150
0.7769903239273557 0.2250341463783201 0.6107869886583759
0.7245213239751942 0.7231993183552827 0.3938333261681532
0.2754786733633818 0.2231993205394175 0.6061666729260597
0.1425121059316183 0.2212535067203927 0.0721434348998051
0.8574878921917943 0.7212535104732363 0.9278565631463097
0.6421485420387494 0.2135310240214509 0.0671417078784899
0.3578514572968011 0.7135310232194172 0.9328582943747555
0.4722616035368910 0.2230837690563342 0.3889771333057275
0.5277383931744621 0.7230837727712002 0.6110228708320102
0.9724727150089231 0.2232188056678411 0.3886422407941253
0.0275272830194672 0.7232188123129044 0.6113577533657221
0.4223087036033897 0.7208915068461028 0.1831153472637621
0.5776912991283896 0.2208915186281452 0.8168846563248245
0.9206820989939517 0.7199720476191397 0.1825280362947296
0.0793179046794640 0.2199720323241213 0.8174719625886254
0.7271785656731429 0.2165688836361473 0.4085926587387271
0.2728214373475740 0.7165688786679055 0.5914073535186293
0.2277175955472079 0.2336608557439606 0.4107406142936071
0.7722823975258601 0.7336608558185602 0.5892593832209220
0.4947370473561070 -0.0281040042582199 0.4976613020478846
0.5052629440928906 0.4718959960528868 0.5023387026523867
0.0040122309698691 -0.0278929291154518 0.4974624405111257
-0.0040122297248104 0.4721070755101429 0.5025375542463988
0.9560817140908795 0.9625489114864003 0.2973777889704500
0.0439182843528029 0.4625489176425288 0.7026222105615949
0.0521277711401307 -0.0020722819252385 0.6971175883715562
0.9478722190008027 0.4979277080017485 0.3028824052807050
0.4535490770969080 0.4976307052215219 0.3026958094232495
0.5464509281015798 -0.0023692960883279 0.6973041952857256
0.5572830486009775 0.4624449705347352 0.7023603637827418
0.4427169709234508 0.9624449694226846 0.2976396449951239
0.3974288002024662 0.4715879915380986 0.0791344348793246
0.6025712044464147 -0.0284119940209341 0.9208655671753874
0.6083980403257404 0.4646155969868034 0.9231701001447213
0.3916019543157251 0.9646155831761004 0.0768299042967210
0.8919727185369181 0.4686050983345107 0.0812520920990457
0.1080272789669030 -0.0313948962177066 0.9187478977034680
0.1038910999031838 0.4626166808662818 0.9245509686872482
0.8961089081452657 0.9626166863518615 0.0754490278794558
0.1742266416676266 0.7129384892633878 0.1968275179563293
0.8257733617663761 0.2129384994481370 0.8031724860265668
0.6742710633622345 0.7309566589905881 0.1963091756596981
0.3257289361535620 0.2309566712740549 0.8036908141017072

hipertrofia · #2 Post by **hipertrofia** » Fri Mar 08, 2013 5:34 pm

I had this same problem. It seems that LCALCPOL is not compatible with setting NPAR. It is probably related to the fact that the polarization is calculated using a different k mesh.

#3 Post by **admin** » Mon Mar 11, 2013 1:45 pm

An error occurs during the generation of the k-kpoints set (symmetry breaking division scheme in KPOINTS). Use more symmetric division scheme.