[Pw_forum] the dynmaical matrix are like "***********" when the phonons calculation at gama
xu yuehua
njuxuyuehua at gmail.com
Sun Mar 1 07:45:15 CET 2009
hello all :
i am facing unkonwn problem when i calculated the phonons at gama:
the dynamical matrix file wrote:
................
Dynamical Matrix in cartesian axes
q = ( 0.000000000 0.000000000 0.000000000 )
1 1
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
1 2
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
1 3
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
1 4
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
1 5
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
1 6
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
1 7
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
1 8
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
1 9
************ 0.00000000 ************ 0.00000000 ************ 0.00000000
.......
my phone input file :
phonons at Gamma
&inputph
tr2_ph=1.0d-15,
prefix='scf_two_b_type',
epsil=.true.,
amass(1)=1.0,
amass(2)=15.999,
outdir='/disk2/xxx/xxx/espresso-3.2.3/tmp',
fildyn='fourringwater.dynG',
/
0.0 0.0 0.0
and my scf input file is :&CONTROL
calculation = "scf",
prefix = "scf_two_b_type"
pseudo_dir = "/disk2/xxx/xxx/espresso-3.2.3/pseudo",
outdir = "/disk2/jdong/xyh/espresso-3.2.3/tmp",
/
&SYSTEM
ibrav = 4,
a=20,b=20,c=5.60,cosab=-0.5,cosac=0,cosbc=0,
nat = 24,
ntyp = 2,
ecutwfc =35 ,
ecutrho =420
/
&ELECTRONS
conv_thr = 1.D-9,
mixing_beta = 0.2D0,
/
ATOMIC_SPECIES
H 1.0 H.pbe-rrkjus.UPF
O 15.999 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS { crystal }
H 0.040592899 -0.047115761 0.485459003
H 0.114704004 -0.001940711 0.646569902
H 0.077728017 0.073838408 0.485209132
H 0.068286628 0.133313508 0.646050213
H -0.040592899 0.047115761 0.485459003
H -0.114704004 0.001940711 0.646569902
H -0.077728017 -0.073838408 0.485209132
H -0.068286628 -0.133313508 0.646050213
H 0.087725644 0.047173264 0.985851842
H 0.116757198 0.001980553 1.146554001
H -0.003964894 0.073814692 0.985604262
H 0.065042531 0.133450775 1.145919070
H -0.087725644 -0.047173264 0.985851842
H -0.116757198 -0.001980553 1.146554001
H 0.003964894 -0.073814692 0.985604262
H -0.065042531 -0.133450775 1.145919070
O 0.095295444 -0.003121003 0.483499312
O 0.058352838 0.111476844 0.483127474
O -0.095295444 0.003121003 0.483499312
O -0.058352838 -0.111476844 0.483127474
O 0.098444160 0.003183717 0.983638903
O 0.053053024 0.111436979 0.983231173
O -0.098444160 -0.003183717 0.983638903
O -0.053053024 -0.111436979 0.983231173
K_POINTS {automatic}
1 1 12 0 0 0
and my relax out file wrote:
convergence has been achieved
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000712 -0.00004363 0.00001631
atom 2 type 1 force = 0.00004994 0.00001718 -0.00006583
atom 3 type 1 force = 0.00001729 -0.00001573 0.00002699
atom 4 type 1 force = -0.00000656 0.00003062 0.00005285
atom 5 type 1 force = 0.00000712 0.00004363 0.00001631
atom 6 type 1 force = -0.00004994 -0.00001718 -0.00006583
atom 7 type 1 force = -0.00001729 0.00001573 0.00002699
atom 8 type 1 force = 0.00000656 -0.00003062 0.00005285
atom 9 type 1 force = -0.00000156 -0.00006167 -0.00005767
atom 10 type 1 force = 0.00001092 0.00004788 -0.00001249
atom 11 type 1 force = 0.00005214 -0.00008085 -0.00005460
atom 12 type 1 force = -0.00002474 -0.00007499 0.00003358
atom 13 type 1 force = 0.00000156 0.00006167 -0.00005767
atom 14 type 1 force = -0.00001092 -0.00004788 -0.00001249
atom 15 type 1 force = -0.00005214 0.00008085 -0.00005460
atom 16 type 1 force = 0.00002474 0.00007499 0.00003358
atom 17 type 2 force = 0.00001005 0.00004653 0.00008656
atom 18 type 2 force = 0.00001760 -0.00007784 0.00003639
atom 19 type 2 force = -0.00001005 -0.00004653 0.00008656
atom 20 type 2 force = -0.00001760 0.00007784 0.00003639
atom 21 type 2 force = 0.00002956 -0.00007076 -0.00004942
atom 22 type 2 force = -0.00000699 0.00005606 -0.00001264
atom 23 type 2 force = -0.00002956 0.00007076 -0.00004942
atom 24 type 2 force = 0.00000699 -0.00005606 -0.00001264
Total force = 0.000382 Total SCF correction = 0.000010
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -0.40
-0.00000194 0.00000001 0.00000000 -0.29 0.00 0.00
0.00000001 -0.00000179 0.00000000 0.00 -0.26 0.00
0.00000000 0.00000000 -0.00000434 0.00 0.00 -0.64
bfgs converged in 47 scf cycles and 45 bfgs steps
End of BFGS Geometry Optimization
Final energy = -274.4689566789 Ry
so i think the problem is not caused by the structure relaxation.
but where is the problem? i can find it . i need your help.
thank you if you could give me some hints about the problem!
cheers
~
the
--
Xu Yuehua
physics Department of Nanjing university
China
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