[Pw_forum] about raman?
Hi, Recently,I calculate raman using the pseudopotential converted from abinit.com.The phonon which I tested is similiar with using US-PP. and the phonon frequency of ZnO at gamma point(cm-1): 98.2,260.5,389.8,407.3,438.7,555.6 The Raman Intensity is follow: # mode [cm-1] [THz] IR Raman depol 1 0.000.0. 948.17380.0915 2 0.000.0. 458.18700.7494 3 0.000.0. 458.79420.7467 4103.073.09010. 48273.14930.7500 5103.073.09010. 48273.14930.7500 6245.387.35640. 0.0.7422 7398.89 11.9584 27.8734 65515.93540.2194 8407.61 12.2199 91.7357318320.91010.7500 9407.61 12.2199 91.7357318320.91010.7500 10456.47 13.68460.581667.87120.7500 11456.47 13.68460.581667.87120.7500 12591.18 17.72310. 0.0.7444 the max value is 581667,I don't know if it is right. My input is: 1.pw.x calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '/home/lucking-pine/ZnO/915-IR' , pseudo_dir = '/home/lucking-pine/pseudopotential' , prefix = 'ZnO' , etot_conv_thr = 1.0D-6 , forc_conv_thr = 1.0D-5 , tstress = .true. , tprnfor = .true. , / ibrav = 4, celldm(1) = 6.026, celldm(3) = 1.613, nat = 4, ntyp = 2, ecutwfc = 47 , ecutrho = 380 , / conv_thr = 1.0d-12 , mixing_mode = 'plain' , mixing_beta = 0.6 , diagonalization = 'david' , / ATOMIC_SPECIES Zn 65.40900 30-Zn.LDA.fhi.UPF O 15.99940 08-O.LDA.fhi.UPF ATOMIC_POSITIONS crystal Zn 0.30.70.00 0 0 Zn 0.70.30.50 0 0 O 0.30.70.379000 0 0 O 0.70.30.879000 0 0 K_POINTS automatic 4 4 4 0 0 0 2.ph.x phonons of ZnO outdir = '/home/lucking-pine/ZnO/915-IR' , prefix = 'ZnO' , fildyn = 'ZnO_IR.dyn' , fildrho = 'ZnO_IR.drho' , ldisp = .false., trans = .true., epsil = .true., elph = .false., fpol = .false. , elop = .true., lraman = .true., recover = .false. , amass(1) = 65.4090, amass(2) = 15.9994, tr2_ph = 1.0d-12 , / 0 0 0 3.dynamat.x fildyn='ZnO_IR.dyn', asr='crystal', filout='ZnO_raman.out' filmol='ZnO_raman.mold' filxsf='ZnO_raman.axsf' / Best Regards Yun Song,Kang Physics Department of Inner Mongolia University P.R.China. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110919/0c1c5a87/attachment.htm
[Pw_forum] 64 bit GPU-enabled QE
Dear QE users, The GPU-enabled version of QE, listed here<http://qe-forge.org/frs/?group_id=10>, appears to have been released only for the i386 architecture. This fails to compile on x86_64 OS, with errors like this: */usr/local/cuda_4.0.17/include/cublas.h(608): error #140: too many arguments in function call cublasStatus_t error = cublasSrotmg_v2(handle, sd1, sd2, sx1, sy1, sparam); ^ compilation aborted for cuda_env.c (code 4)* My question: is there a 64 bit compatible version of the espresso-GPU code available for testing? Thanks! Giovani M. Faccin UFMS - Brazil -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110919/95a3a778/attachment-0001.htm
[Pw_forum] warning: symmetry operation # x not allowed
0e+00 1.442850e+01 1.136688e+01
>C 5.00e+00 1.565900e+01 1.207731e+01
>C 5.00e+00 1.319800e+01 9.235590e+00
>C 5.00e+00 1.442850e+01 9.946020e+00
>C 5.00e+00 1.688950e+01 1.136688e+01
>C 5.00e+00 1.812000e+01 1.207731e+01
>C 5.00e+00 1.565900e+01 9.235590e+00
>C 5.00e+00 1.688950e+01 9.946020e+00
>C 5.00e+00 1.935050e+01 1.136688e+01
>C 5.00e+00 1.812000e+01 9.235590e+00
>C 5.00e+00 1.935050e+01 9.946020e+00
>H 5.00e+00 6.091997e+00 1.191738e+01
>H 5.00e+00 6.091997e+00 9.395520e+00
>H 5.00e+00 1.319800e+01 4.653150e+00
>H 5.00e+00 2.030399e+01 3.392220e+00
>H 5.00e+00 2.030399e+01 8.703600e-01
>H 5.00e+00 1.169049e+01 7.264230e+00
>H 5.00e+00 1.169049e+01 5.523510e+00
>H 5.00e+00 1.470550e+01 7.264230e+00
>H 5.00e+00 1.470550e+01 5.523510e+00
>H 5.00e+00 2.030399e+01 7.654800e+00
>H 5.00e+00 2.030399e+01 5.132940e+00
>H 5.00e+00 1.319800e+01 8.134590e+00
>H 5.00e+00 2.030399e+01 1.191738e+01
>H 5.00e+00 2.030399e+01 9.395520e+00
>
> CELL_PARAMETERS
> 10.00 0.00 0.000
> 0.000 25.44250 0.000
> 0.000 0.00 12.787700
>
> K_POINTS {automatic}
> 1 1 23 0 0 0
>
>
>
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[Pw_forum] elastic constants
In my opinion, the methods, to find elastic constants for both of CsCl-structure and NaCl-structure, should be same principlely, because of the cubic lattice. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-18 23:09:27,"bhabya sahoo" wrote: can any one suggest me how to find the elastic constants in CsCl phase because i know by distortion stress strain relation i can find the elastic constants in B 1 phase (nacl) by orthorombhic and tetragonal distortion what is the difference between two phase determining the elastic constants b d sahoo(reserch scholar) barc mumbai -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110919/d178f073/attachment.htm
