Dear pwscf users,
I'm now working the efield calculations.
(using version 4.2.1)
But in the process of calculation, my calculation stopped without error and
before reach JOB DONE:
???? Expectation value of exp(iGx):
?(-1.311108049268111E-002,2.553205397415558E-002)? 0.866025556960993????
???? Electronic Dipole per cell (Ry a.u.)?? 3.74622314107073????
???? Ionic Dipole per cell (Ry a.u.)?? 30.9765335668615????
? error: translated G=? 0.000000000000000E+000? 0.000000000000000E+000
?-0.166625089238725?????? with crystal coordinates?????????? 0?????????? 0
????????? -1? corresponds to ng=?????????? 2? but G(ng)= -1.219317468251229E-006
? 7.034544627257288E-007 -0.166625089250614????
? probably because G_par is NOT a reciprocal lattice vector
? Possible choices as smallest? G_par:
? i=?????????? 1??? G=? 0.000000000000000E+000? 0.000000000000000E+000
0.00E+00
? i=?????????? 2??? G= -1.219317468251229E-006? 7.034544627257288E-007
-0.166625089
? i=?????????? 3??? G=? 1.219317468251229E-006 -7.034544627257288E-007
0.166625089
? i=?????????? 4??? G= -2.438634936502458E-006? 1.406908925451458E-006
-0.333250179
.
.
.
? i=????????? 48??? G=? 1.950907949201967E-005 -1.125527140361166E-005
2.666001428
? i=????????? 49??? G= -9.136384412797279E-006?? 2.30940629590281????
-1.333010461
? i=????????? 50??? G=? 1.037269507922239E-005?? 2.30939504063141????
in
???? Expectation value of exp(iGx):
This is my input file:
?&CONTROL
???????????????? calculation = 'vc-relax' ,
??????????????? restart_mode = 'from_scratch' ,
??????????????? etot_conv_thr = 1.0E-8? ,
?????????????? forc_conv_thr = 1.0D-8 ,
?????????????? lelfield=.true.,
?????????????? nberrycyc=3,
???????????????? outdir='/root/Desktop/QE/out/meidan',
???????????????? pseudo_dir = '/root/Desktop/QE/ps',?????????
??????????????? tprnfor?? = .true.
??????????????? tstress = .true.
?/
?&SYSTEM
?????????????????????? ibrav = 4,
??????????????????? celldm(1) = 4.698537095 ,
??????????????????? celldm(3) = 6 ,
???????????????????????? nat = 4,
??????????????????????? ntyp = 3,
????????????????????? ecutwfc = 40 ,
???????????????????? ecutrho = 400 ,???????????????????????????????
?/
?&ELECTRONS
??? diagonalization='david',
??? conv_thr =? 1.0d-8,
??? mixing_beta = 0.5,
??? startingwfc='random',
??? efield_cart(1)=0.d0,
??? efield_cart(2)=0.d0,
??? efield_cart(3)=0.001d0,
??????????????
?/
&IONS
???????????????? ion_dynamics= 'damp'
??????????????????
/
?&CELL
?? cell_dynamics = 'damp-w' ,
?? cell_factor = 2
?/
ATOMIC_SPECIES
B??? 10.811???? B.pw91-n-van_ak.UPF
N??? 14.00674?? N.pw91-van_ak.UPF
H??? 1.00794??? H.pw91-van_ak.UPF
ATOMIC_POSITIONS (angstrom)
B??????? 1.255733397?? 0.724999963?? 7.4579879308935
N?????? -0.000003397?? 1.450000037?? 7.4579879308935
H??????? 1.255733397?? 0.724999963?? 8.5579879308935
H?????? -0.000003397?? 1.450000037?? 8.5579879308935
K_POINTS {automatic}
10 10 1?? 0? 0? 0
What is wrong?
any help will be appreciate
?
Mahdi Faghih nasiri
MSC,
Guilan University,
Rasht, Iran.
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