[Pw_forum] phonon calculation of h2 molecule

[Chaohao Hu]

Dear Sir£¬
I can now calculate the zero point energy of hydrogen molecule.
In my phonon input file, I must modify the value of epsil from
'.true.' to '.false.'. Why? Who can help me explain more details 
about this problem?
The final value of vibrational frequency of hydrogen is about 4300
cm-1 and reseanoble in some extent.
Thanks.

>Hi again,
> 
>I would like just to add that I tested your input file
>on a single CPU PC. 
>You can try start it using just one CPU, if you are
>using a parallel computer. If there is no problem the
>error is due to  your network.
>
>Bests,
>Eyvaz.
>
>
>--- Chaohao Hu <chaohao2002 at 163.com> wrote:
>
>> Sorry£¬here is new error infromation shown in my
>> terminal.
>> ============================================
>> running the phonon calculation at Gamma
>> .../run_h2_zero line 127: 23128 block error
>> ============================================
>> 
>> And here is my the end of h2.phG.out file.
>> ============================================
>> ......
>> 	Representaion	3   2 modes - To be done
>> 	Representaion	4   2 modes - To be done
>> 	PHONON         :   5.76 CPU time
>> 
>>         Alpha used in Ewald sum =   1.2000
>> 
>> 	Electric Fields Calculation
>> 
>> 	 iter #   1 total cput ieme :    12.4 secs  
>> av.it.:   5.0
>>          thresh= 0.100E-01 alpha_mix = 0.700 ddv_scf
>> 2 = 0.480E_07
>> ============================================
>> Please help me!
>> Thanks.
>> Best regards,
>> Chaohao
>> 
>> 
>>
>============================================================
>> Dr.Ch.H.Hu
>> Institute of Metal Research,Chinese Academy of
>> Sciences--IMR
>> Wenhua Road, 72
>> 110016, Shenyang, Liaoning (China)
>> Phone: +086-024-23971641
>> Email: chhu at imr.ac.cn
>> 
>> 
>> 
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Thanks in advance.
Best regards,
Chaohao

============================================================
Dr.Ch.H.Hu
Institute of Metal Research,Chinese Academy of Sciences--IMR
Wenhua Road, 72
110016, Shenyang, Liaoning (China)
Phone: +086-024-23971641
Email: chhu at imr.ac.cn