[Pw_forum] the dynmaical matrix are like "***********" when the phonons calculation at gama
xu yuehua
njuxuyuehua at gmail.com
Tue Mar 3 15:11:40 CET 2009
my problem is not the "nan" , it has aready sovled,
my problem is the original problem :
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
>>
2009/3/3, Paolo Giannozzi <giannozz at democritos.it>:
> xu yuehua wrote:
>
>> kpoint 1 ibnd 33 solve_e: root not converged NaN
>
> "NaN" doesn't mean "Sodium Nitride" here but "Not a Number".
> There is something seriously wrong going on here and it is
> completely useless to go on
>
> Paolo
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
--
Xu Yuehua
physics Department of Nanjing university
China
More information about the users
mailing list