[QE-users] Understanding density of states (DOS) for open shell systems in water splitting reactions

). Your valuable inputs will definitely helpful to understand the mechanism of water splitting reactions and will be greatly acknowledged. -- With Best Regards Dr. G. Krishna Chaitanya Assistant Professor School of Chemical Sciences SRTM University Nanded-431 606 India

[Pw_forum] problem with bands.x

Dear Dr. Paolo Giannozzi Thank you for fixing this issue. After checking the make.sys file absolutely the same is found and corrected now. Now it is doing well for me. On Fri, Apr 5, 2013 at 4:23 PM, Paolo Giannozzi wrote: > On Fri, 2013-04-05 at 14:31 +0530, Krishna chaitanya wr

[Pw_forum] problem with bands.x

only for the basic information about compilers environment which I have. I could able to run pp.x for charge density calculation for the same example (silicon). On Fri, Apr 5, 2013 at 1:57 PM, Paolo Giannozzi wrote: > On Thu, 2013-04-04 at 15:02 +0530, Krishna chaitanya wrote: > >

[Pw_forum] problem with bands.x

sed it upto approx 35 Ry, if it works then see > the reason for that increased value of this ecut cutoff. > > > On Thu, Apr 4, 2013 at 3:49 PM, Krishna chaitanya < > krishnachaitanya.gunturu at gmail.com> wrote: > >> Dear Prof. Paolo Giannozzi >> >> My si

[Pw_forum] problem with bands.x

ut and bands.dat files. I hope with this information I will get solution for the above error. On Wed, Apr 3, 2013 at 6:49 PM, Paolo Giannozzi wrote: > On Wed, 2013-04-03 at 11:22 +0530, Krishna chaitanya wrote: > > > Please suggest me how to solve this problem. > > please see

[Pw_forum] problem with bands.x

ut and bands.dat files. I hope with this information I will get solution for the above error. On Wed, Apr 3, 2013 at 6:49 PM, Paolo Giannozzi wrote: > On Wed, 2013-04-03 at 11:22 +0530, Krishna chaitanya wrote: > > > Please suggest me how to solve this problem. > > please see

[Pw_forum] problem with bands.x

in cgracsc_ at cgracsc.f90:67 #7 0x4084D8 in punch_band_ at bands.f90:331 #8 0x40951E in do_bands at bands.f90:112 [1]+ Segmentation fault ../bin/bands.x < bands.in > bands.out Please suggest me how to solve this problem. -- With Best Regards Dr. G. Krishna Chaitanya Assistant Pro

[Pw_forum] problem with bands.x and iotk

Dear Prof. Paolo Could you please tell me the gfortran version? On Thu, Mar 21, 2013 at 2:23 AM, Paolo Giannozzi wrote: > On Wed, 2013-03-20 at 18:00 +0530, Krishna chaitanya wrote: > > > Sorry to post the same message again. But even gfortran version 4.7.2 > > is also givi

[Pw_forum] problem with bands.x and iotk

pilers will solve this issue. I have > compiled espresso-5.0-GPU on CentOS release 5.5 by using > intel-composer_xe_2013.1.117 vesion with gfortan-4.1.2 as secondary > compiler. But still I am getting this problem. > > Can anybody suggest something to overcome this problem? > > >

[Pw_forum] problem with bands.x and iotk

I am getting this problem. Can anybody suggest something to overcome this problem? -- With Best Regards Dr. G. Krishna Chaitanya Assistant Professor School of Chemical Sciences SRTM University Nanded-431 606 India. -- next part -- An HTML attachment was scrubbed.

[Pw_forum] is it orthorhombic or triclinic?

9.0276 1.7316 O1.8025 9.0276 4.9383 O 10.8822 9.0276 8.1451 K_POINTS automatic 1 1 1 0 0 0 -- With Best Regards Dr. G. Krishna Chaitanya Assistant Professor School of Chemical Sciences SRTM University Nanded-431 606 India. -- next part -

[Pw_forum] uspp2upf.x is giving error

Dear Dr. Paolo Thank you for your quick response and it is working for me now. Thank you once again. On Mon, Mar 4, 2013 at 4:20 PM, Paolo Giannozzi wrote: > On Mon, 2013-03-04 at 15:49 +0530, Krishna chaitanya wrote: > > > from read_ncpp : error # 1 > > ps

[Pw_forum] uspp2upf.x is giving error

Dear Dr. Paolo On Mon, Mar 4, 2013 at 2:30 PM, Paolo Giannozzi wrote: > On Mon, 2013-03-04 at 12:46 +0530, Krishna chaitanya wrote: > > > [scs1 at srtmun testruns_gkc]$ ./uspp2upf.x > > Input file > bi_ps.uspp > > At line 42 of file vanderbilt.f90 > > F

[Pw_forum] uspp2upf.x is giving error

am getting is [scs1 at srtmun testruns_gkc]$ ./uspp2upf.x Input file > bi_ps.uspp At line 42 of file vanderbilt.f90 Fortran runtime error: End of file If anybody could provide me USPP for Bi atom that would be a great help for me. Please help me in this regard. -- With Best Regards Dr. G. Kris

[Pw_forum] Installation-ESPRESSO-3.2.3 on LINUX

libraries (BLAS, LAPACK and FFT). Here i have attached configure_logfile and make_logfile_error along with this e-mail. I would be greatful if anybody can suggest where i was wrong? Thank you very much With best regards G. Krishna Chaitanya C/o Dr. K. Bhanuprakash Inorganic CHemistry Division Indian