Hi, Yuehua, This is not an answer to your question, but I think if you have no special reason to use espresso 3.2.3, you'd better upgrade to 4.0.4 and try again.
Since we are on the same campus and I guess you're using our Altix 4700, if this is true and you're willing to, you can run the command below to get the latest compiled copy from my home: scp -r hqzhou at 210.119.46.90:/disk3/hqzhou/espresso-4.0.4 /your/home Call me at 83686750, I'll let you know my password. Huiqun Zhou @Nanjing University, China ----- Original Message ----- From: "xu yuehua" <[email protected]> To: "PWSCF Forum" <pw_forum at pwscf.org> Sent: Tuesday, March 03, 2009 10:11 PM Subject: Re: [Pw_forum] the dynmaical matrix are like "***********" when thephonons calculation at gama > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
