[Pw_forum] the dynmaical matrix are like "***********" when the phonons calculation at gama
Eyvaz Isaev
eyvaz_isaev at yahoo.com
Sun Mar 1 20:38:18 CET 2009
Hi,
As the dynamical matrix is written in the fixed format (like 3(2F12,8, 2x)), and you have large components (say, larger than 999.99999999, or -99.99999999 ), then it can not be printed properly. In my opinion, such kind components will be quite unusual.
I have no experience in calculation of H2O properties, but I would recommend the use of thr2_ph=1.d-18, at least, use different thr2_ph and see what happens.
If you are really interested in these values then change the format in line 32, write_dyn_on_file.f90 (in /PH, of course), say, to f16.8, then recompile ph.x, and enjoy seeing these values.
Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev,
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia,
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden
Condensed Matter Theory Group, Uppsala University, Sweden
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
--- On Sun, 3/1/09, xu yuehua <njuxuyuehua at gmail.com> wrote:
> From: xu yuehua <njuxuyuehua at gmail.com>
> Subject: [Pw_forum] the dynmaical matrix are like "***********" when the phonons calculation at gama
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Sunday, March 1, 2009, 9:45 AM
> 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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