Dear Stefano de Gironcoli Sir... First thanks to you for your kind response.<br><br>When i plot the graph between Cv(R) and T(K) it was showing the good shape of the Cv vs Tempertaure which was generaly known but difference is that the scalling of Cv(R) is from 1*10^-7 to 7*10^-7. is it the problem of sacaling or something else.<br>
<br>Here i am attaching the input file for pw.x and ph.x.<br><br><br><font size="4">pw.x input File.</font><br>&CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br>
outdir = '/' ,<br> pseudo_dir = '/' ,<br> prefix = 'aln' ,<br> tstress = .true. ,<br> tprnfor = .true. ,<br>
/<br> &SYSTEM<br> ibrav = 2,<br> celldm(1) = 8.97,<br> nat = 2,<br> ntyp = 2,<br> ecutwfc = 28 ,<br> <br>
/<br> &ELECTRONS<br> conv_thr = 1.0d-8 ,<br> mixing_beta = 0.7 ,<br> /<br>ATOMIC_SPECIES<br> Al 26.98000 Al.pz-vbc.UPF <br> N 14.01000 N.pz-vbc.UPF <br>ATOMIC_POSITIONS alat <br>
Al 0.000000000 0.000000000 0.000000000 <br> N 0.250000000 0.250000000 0.250000000 <br>K_POINTS automatic <br> 6 6 6 0 0 0 <br><font size="4"><br> ph.x input file::</font><br><br>phonons at 444 <br>
&INPUTPH<br> outdir = '/' ,<br> prefix = 'aln' ,<br> fildyn = 'dyn' ,<br> <br> ldisp = .true.,<br>
trans = .true.,<br> nq1=4, nq2=4, nq3=4,<br> epsil = .false.,<br> amass(1) = 26.98000,<br> amass(2) = 14.01000,<br> iverbosity = 0 ,<br>
tr2_ph = 1.0d-14 ,<br> /<br><br><br>If the code has read my system has Zero atoms then how can i get rid of this problem.<br>
Your help in any form is appreciated.<br><br><br><br><br><br><br><div class="gmail_quote">On Thu, Feb 2, 2012 at 5:16 PM, Stefano de Gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Bramha Prasad Pandey,<br>
the question rather seams to me how is it that your phonon DOS<br>
normalization is zero...<br>
this means that the code thinks your system has zero atoms.<br>
stefano<br>
<div><div class="h5"><br>
<br>
On 02.02.2012 11:40, bramha pandey wrote:<br>
> Sorry to disturbing all of you.<br>
> But Really i need your's help to understand the the following<br>
> results. Here i am attaching some more information which is obtained<br>
> through the F_QHA.X code.<br>
><br>
> # Zero vibration energy: 0.0000000005 (Ry/cell)<br>
> # Phonon DOS norm : 0.000000 ! 3N for check purpose, N<br>
> number of atoms in the unit cell<br>
> # T in K, F_vib in Ry/cell, C_v in R (the universal gas constant by<br>
> 3N<br>
> modes), S in k_B<br>
> #<br>
> # T E_internal F_vibration Specific heat<br>
> (C_v) Entropy<br>
><br>
> ############################################################################################################<br>
> 5.00 0.0000000005 0.0000000005 0.0000000000<br>
> 0.0000000000<br>
> 10.00 0.0000000005 0.0000000005 0.0000000000<br>
> 0.0000000000<br>
> 15.00 0.0000000005 0.0000000005 0.0000000001<br>
> 0.0000000000<br>
> 20.00 0.0000000005 0.0000000005 0.0000000002<br>
> 0.0000000001<br>
> 25.00 0.0000000005 0.0000000005 0.0000000004<br>
> 0.0000000001<br>
> 30.00 0.0000000005 0.0000000005 0.0000000010<br>
> 0.0000000002<br>
> 35.00 0.0000000005 0.0000000005 0.0000000020<br>
> 0.0000000005<br>
> 40.00 0.0000000005 0.0000000005 0.0000000036<br>
> 0.0000000008<br>
> 45.00 0.0000000005 0.0000000005 0.0000000059<br>
> 0.0000000014<br>
> 50.00 0.0000000005 0.0000000005 0.0000000090<br>
> 0.0000000021<br>
> 55.00 0.0000000005 0.0000000005 0.0000000128<br>
> 0.0000000032<br>
> 60.00 0.0000000005 0.0000000005 0.0000000172<br>
> 0.0000000045<br>
> 65.00 0.0000000005 0.0000000005 0.0000000223<br>
> 0.0000000060<br>
> 70.00 0.0000000006 0.0000000005 0.0000000278<br>
> 0.0000000079<br>
> 75.00 0.0000000006 0.0000000005 0.0000000338<br>
> 0.0000000100<br>
> 80.00 0.0000000006 0.0000000005 0.0000000402<br>
> 0.0000000124<br>
> 85.00 0.0000000006 0.0000000005 0.0000000468<br>
> 0.0000000150<br>
> 90.00 0.0000000006 0.0000000005 0.0000000537<br>
> 0.0000000179<br>
> 95.00 0.0000000006 0.0000000005 0.0000000607<br>
> 0.0000000210<br>
><br>
> Now sir question remain same how i will get the Cv value in J/Mol.K<br>
> from R.?<br>
><br>
> Your valuable help is needed to me.<br>
><br>
> On Wed, Feb 1, 2012 at 9:54 PM, bramha pandey<br>
> <<a href="mailto:pandey.bramha@gmail.com">pandey.bramha@gmail.com</a>> wrote:<br>
>><br>
>><br>
>> Hi..Dear QE users<br>
>><br>
>> I have a problem to calculate the Cv value in J/mol.K from Cv(R gas<br>
>> constant). At 300K, the value of Cv is 0.0000002506 . I multiplied <br>
>> 0.0000002506 by 3NR(3*2*8.314) which comes 1.25*10^-5 which was very<br>
>> less compare to experimental Cv value.<br>
>><br>
>> Please someone help me.<br>
>> Thanks in advanced for your kind help.<br>
>> --<br>
>> Thanks and Regards<br>
>> Bramha Prasad Pandey<br>
>> Assistant Professor (Electronics and Communication Engg)<br>
>> GLA Group of Institutions, Mathura.<br>
>> Ph. No. 08954143009<br>
>> email id <a href="mailto:pandey.bramha@gmail.com">pandey.bramha@gmail.com</a><br>
>> <a href="mailto:bpglaitm@yahoo.co.in">bpglaitm@yahoo.co.in</a><br>
<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Thanks and Regards<br>Bramha Prasad Pandey<br>Assistant Professor (Electronics and Communication Engg)<br>GLA Group of Institutions, Mathura.<br>Ph. No. 08954143009<br>email id <a href="mailto:pandey.bramha@gmail.com">pandey.bramha@gmail.com</a><br>
<a href="mailto:bpglaitm@yahoo.co.in">bpglaitm@yahoo.co.in</a><br>