# [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

```