<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div style="font-family: arial,helvetica,sans-serif; font-size: 10pt;">Hi,<br>One more thing,<br>use ecutrho= ecutwfc*(8or10) for ultrsoft pseudopotentials.<br><br><br>Regards<br>S.K. Ambavale<br>Phd student<br>M.S. Uni. of Baroda<br>India<br>> *input file for finding the total energy of an isolated atom*<br>><br>> &control<br>> calculation = 'scf',<br>> restart_mode='from_scratch',<br>> outdir='/home/sai/temp',<br>> prefix='vanadium'<br>> pseudo_dir='/home/sai/softwares/espresso-4.0.1/pseudo/',<br>> tstress = .TRUE.,<br>> tprnfor = .TRUE.,<br>> /<br>> &system<br>> ibrav=1<br>> celldm(1)=30,<br>> nat=1,<br>> ntyp=1<br>> ecutwfc=25,<br>> ecutrho=100,<br>>
occupations='smearing',<br>> smearing='mv',<br>> degauss=0.010000<br>> /<br>> &electrons<br>> conv_thr=1.D-8,<br>> diagonalization='david',<br>> mixing_mode='plain',<br>> mixing_beta= 0.3<br>> /<br>> ATOMIC_SPECIES<br>> V 50.9415 V.pbe-n-van.UPF<br>> ATOMIC_POSITIONS (crystal)<br>> V 0.00000000 0.00000000 0.00000000<br>> K_POINTS {automatic}<br>> 1 1 1 0 0 0<br>><br>> *input file for finding the total energy of the atom in the crystal*<br>><br>> &control<br>> calculation = 'scf',<br>> restart_mode='from_scratch',<br>> outdir='/home/sai/temp',<br>> prefix='vanadium'<br>> pseudo_dir='/home/sai/softwares/espresso-4.0.1/pseudo/',<br>> tstress = .TRUE.,<br>> tprnfor = .TRUE.,<br>> /<br>> &system<br>> ibrav=3<br>> celldm(1)=5.654,<br>> nat=1,<br>> ntyp=1<br>>
ecutwfc=25,<br>> ecutrho=100,<br>> occupations='smearing',<br>> smearing='mv',<br>> degauss=0.010000<br>> /<br>> &electrons<br>> conv_thr=1.D-8,<br>> diagonalization='david',<br>> mixing_mode='plain',<br>> mixing_beta= 0.3<br>> /<br>> ATOMIC_SPECIES<br>> V 50.9415 V.pbe-n-van.UPF<br>> ATOMIC_POSITIONS (crystal)<br>> V 0.00000000 0.00000000 0.00000000<br>> K_POINTS {automatic}<br>> 8 8 8 0 0 0<br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><br>><br>><br>><br>> ---<br>> Stefano Baroni - SISSA &
DEMOCRITOS National Simulation Center - Trieste<br>> <a href="http://stefano.baroni.me" target="_blank">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) /<br>> stefanobaroni (skype)<br>><br>> La morale est une logique de l'action comme la logique est une morale de la<br>> pens?e - Jean Piaget<br>><br>> Please, if possible, don't send me MS Word or PowerPoint attachments<br>> Why? See: <a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a><br>><br>><br>><br>><br>><br>><br>><br>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> <a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>> <a href="http://www.democritos.it/mailman/listinfo/pw_forum"
target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>><br>><br><br><br>-- <br>--------------------------------------------------<br>Duy Le<br>PhD Student<br>Department of Physics<br>University of Central Florida.<br>-------------- next part --------------<br>An HTML attachment was scrubbed...<br>URL: <a href="http://www.democritos.it/pipermail/pw_forum/attachments/20090831/c2a9415e/attachment.htm" target="_blank">http://www.democritos.it/pipermail/pw_forum/attachments/20090831/c2a9415e/attachment.htm</a> <br><br>------------------------------<br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br>End of Pw_forum Digest, Vol 26, Issue
82<br>****************************************<br></div></div></div><br>
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