[Pw_forum] Raman Spectra using fully relativistic pseudopotential

2014-09-02 Thread Chowdhury, Sugata 
Hi All,

Is is possible to calculate the Raman spectra using fully relativistic 
pseudopotential?

Thank you for your help and time.

Best,
SC
The Catholic University of America

[Pw_forum] convert to cif file

2014-09-02 Thread 奥野幸洋 
Dear PWSCF users.

Are there any script which  pwscf input or output file into the

cif (or pdb ) format file ?

(There is cif2qe script that convert cif file into pwscf input. but

I cannot find the reverse convert script.)

Sincerely,

Yukihiro Okuno
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[Pw_forum] convert to cif file

2014-09-02 Thread Éric Germaneau 
Hey Yukihiro,

Can you please send your input I can write one for you.
Thanks,

   ?ric.

On 09/02/2014 10:10 AM,  wrote:
> Dear PWSCF users.
>
> Are there any script which  pwscf input or output file into the
>
> cif (or pdb ) format file ?
>
> (There is cif2qe script that convert cif file into pwscf input. but
>
> I cannot find the reverse convert script.)
>
> Sincerely,
>
> Yukihiro Okuno
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
?ric Germaneau (???), Specialist
Center for High Performance Computing
Shanghai Jiao Tong University
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
M:germaneau at sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
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[Pw_forum] How to show more digits in the results?

2014-09-02 Thread xiaochuan Ge 
?Dear Haibei,

Axel's point is right, you should be aware of the meaningfulness of having
more digits printed out. Other than that, the way of having it done is
quite easy. I suppose you have basic experience of FORTRAN, then you only
have to find in the source code where this quantity is printed out, and
modify the output format. For instance, if the original format is f13.8,
you just make it to be f20.15. Hope this will help.

Cheers,


===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
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[Pw_forum] convergence problem of FePc molecule

2014-09-02 Thread Pang Rui 
Dear Tao:
I used to calculate FeTPP on Au with a single point calculation, and I met
converge problems,too. I am not sure if yours is the same as mine. I solved
it by increasing ECUT. The following is the input file. Hope it can be
useful for you.
&control
pseudo_dir = "~/pr/QE5/pseudo"
outdir="./",
calculation="scf",
 /
 &system
ibrav=  0, nat=  269, ntyp= 5,
ecutwfc = 60.0, ecutrho = 600.0,
occupations='smearing', 
degauss=0.01,
smearing='gauss'
 nspin=2, 
starting_magnetization(1)= 0.0
starting_magnetization(2)=0.0
starting_magnetization(3)= 0.0
starting_magnetization(4)= 0.0
starting_magnetization(5)= 1
lda_plus_u = .true.
Hubbard_U(1)= 1.d-20
Hubbard_U(2)= 1.d-20
Hubbard_U(3)= 1.d-20
Hubbard_U(4)= 1.d-20
Hubbard_U(5)= 1.d-20
 /
 &electrons
mixing_beta = 0.3
electron_maxstep=300
 /
ATOMIC_SPECIES
 C 12 C.pbe-n-kjpaw_psl.0.1.UPF
 H 1 H.pbe-kjpaw_psl.0.1.UPF
 N 14 N.pbe-kjpaw.UPF
 Au 79 Au.pbe-dn-kjpaw_psl.0.1.UPF
 Fe 56 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF
*
On Mon, 1 Sep 2014 13:57:05 +0200, ??  wrote:
> Dear all,
> 
> I just start to learn Quantum Espresso, and want to optimize the
geometry
> of an FePc molecule. But, it doesn't converge even after 500 steps.
Could
> you give me some suggestions? Any suggestions are welcome!
> 
> Regards,
> Kun Tao
> 
> 
> Attached below is the input file:
> 
> &CONTROL
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='FePc',
> pseudo_dir = './',
> outdir='./temp'
> etot_conv_thr=1.D-4
> forc_conv_thr=1.D-2
>  /
>  &SYSTEM
>ibrav=6,
>celldm(1)=41.58,
>celldm(3)=0.454545,
>nat=  57,
>ntyp= 4,
>ecutwfc = 27.0,
>ecutrho = 250.0,
>   & occupations='fixed',
>smearing='marzari-vanderbilt',
>degauss=0.1,
>nspin=2,
>assume_isolated = 'martyna-tuckerman'
>starting_magnetization(1)= 1,
>   & lda_plus_u = .true.
>   & Hubbard_U(1)= 1.d-20
>   & Hubbard_U(2)= 1.d-20
>   & nbnd = 380
>  /
>  &ELECTRONS
>diagonalization='cg',
>conv_thr= 1.D-4,
>mixing_beta = 0.05D0,
>electron_maxstep = 500,
>  /
> &IONS
>   & ion_dynamics = 'bfgs'
>bfgs_ndim = 3
> /
> ATOMIC_SPECIES
>   C  12.0  C.pw91-van_ak.UPF
>   H  1.0  H.pw91-van_ak.UPF
>   N  14.0  N.pw91-van_ak.UPF
>   Fe 55.8  Fe.pw91-sp-van_ak.UPF
> ATOMIC_POSITIONS {Angstrom}
>  C   12.1553937213.739093305.04996061
>  C   13.7364915612.161789895.05578041
>  C   13.4309861714.433844455.05163491
>  C   14.4278363013.439367185.06136000
>  C   13.7621853415.790654185.04836023
>  C   15.7831600913.774882915.07699788
>  C   13.739093309.844606285.04996061
>  C   12.161789898.263509335.05578041
>  C   14.433844458.569013835.05163491
>  C   13.439367187.572164605.06136000
>  C   15.790654188.237814675.04836023
>  C   13.774882916.216839025.07699788
>  C   9.844606288.260905805.04996061
>  C   8.263509339.838210115.05578041
>  C   8.569013837.56615.05163491
>  C   7.572164608.560631935.06136000
>  C   8.237814676.209346715.04836023
>  C   6.216839028.225117985.07699788
>  C   8.2609058012.155393725.04996061
>  C   9.8382101113.736491565.05578041
>  C   7.566113.430986175.05163491
>  C   8.5606319314.427836305.06136000
>  C   6.2093467113.762185345.04836023
>  C   8.2251179815.783160095.07699788
>  C   6.8704352416.113053925.07808685
>  C   5.8752614915.115458135.06072640
>  C   5.886946086.870435245.07808685
>  C   6.884540985.875261495.06072640
>  C   15.1154581316.124737625.06072640
>  C   16.1130539215.129564765.07808685
>  C   16.124737626.884540985.06072640
>  C   15.129564765.886946085.07808685
>  H   12.9855141616.553299195.03687501
>  H   16.5487841413.001056675.08993745
>  H   16.553299199.014484945.03687501
>  H   13.001056675.451215865.08993745
>  H   9.014484945.446699925.03687501
>  H   5.451215868.998942445.08993745
>  H   5.4466999212.985514165.03687501
>  H   8.9989424416.548784145.08993745
>  H   6.5707725917.160445815.09259462
>  H   4.8267269715.412133695.05869567
>  H   4.839554196.570772595.09259462
>  H   6.587865414.826726975.05869567
>  H   15.4121336917.173272135.05869567
>  H   17.1604458115.429228315.09259462
>  H   17.173272136.587865415.05869567
>  H   15.429228314.839554195.09259462
>  N   12.369019159.634139605.05092382
>  N   9.634139609.630979965.05092382
>  N   9.6309799612.365859515.05092382
>  N   14.3767741911.004064445.05336285
>  N   11.004064447.623224915.05336285
>  N   7.6232249110.995936455.05336285
>  N   10.9959364514.376774195.0533