<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:10pt">scf DO affect the result rerun for scf<br><div> </div><font style="font-family: times new roman,new york,times,serif;" size="2">-- <br></font><font style="font-family: times new roman,new york,times,serif;" size="2"><span style="color: rgb(96, 154, 159); font-style: italic;">Rudra<br></span><span style="color: rgb(127, 63, 0);">JRF; SNBNCBS<br></span></font><font style="font-family: times new roman,new york,times,serif;" size="2"><a rel="nofollow" target="_blank" href="http://www.bose.res.in/%7Erudra%20%20%20%20%20%20%20"><span style="color: rgb(0, 0, 255); font-style: italic;">http://www.bose.res.in/~rudra</span></a><br></font><font style="font-family: times new roman,new york,times,serif;" size="2"><span style="color: rgb(0, 127, 64); font-style: italic;"><br>A bus station is where a bus
stops. A train station is where a train</span><br style="color: rgb(0, 127, 64); font-style: italic;"><span style="color: rgb(0, 127, 64); font-style: italic;">stops. On my desk I have a work station.</span><span style="font-style: italic;"> </span><br style="font-style: italic;"><span style="color: rgb(255, 0, 0); font-style: italic;"><br>Please, if possible, don't send me MS Word or PowerPoint attachments <br>Why?See: </span><span style="font-style: italic;"><a rel="nofollow" target="_blank" href="http://www.gnu.org/philosophy/no-word-attachments.html%20%20%20%20%20%20%20%20%20%20%20">http://www.gnu.org/philosophy/no-word-attachments.html</a><br></span></font><div style="font-family: times new roman,new york,times,serif; font-size: 10pt;"><br><br><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;">----- Original Message ----<br>From: herofather <herofather@163.com><br>To: pw_forum@pwscf.org<br>Sent:
Monday, 31 March, 2008 2:31:36 PM<br>Subject: [Pw_forum] I cannot get my .dyn(m-n) file<br><br><div> hello everybody,</div>
<div> i want to get the dynamics matrix file of the molecule H2O. so i first do a scf calculation and then a ph.x one. but i cannot get this file</div>
<div> &CONTROL<br> title = H2O ,<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> wf_collect = .true. ,<br> outdir = '/home/pwscf/tmp/' ,<br> pseudo_dir = '/home/pwscf/espresso-3.2.3/pseudo/'
,<br> prefix = H2O ,<br> disk_io = 'default' ,<br> verbosity = 'default' ,<br> tstress = .false. ,<br> tprnfor = .true. ,<br> lberry = .false.
,<br> gdir = 1 ,<br> /<br> &SYSTEM<br> ibrav = 1,<br> celldm(1) = 10.0,<br> nat = 3,<br> ntyp = 2,<br> ecutwfc = 25
,<br> ecutrho = 100 ,<br> /<br> &ELECTRONS<br> electron_maxstep = 100,<br> mixing_mode = 'local-TF' ,<br> mixing_beta = 0.8 ,<br> diagonalization = 'cg' ,<br> /<br>ATOMIC_SPECIES<br> O 16.00000 H_US.van <br> H 1.00000 O_US.van <br>ATOMIC_POSITIONS angstrom <br> O -0.364400000 0.906200000 0000000000 <br>
H 0.081400000 1.756500000 0.000000000 <br> H -0056900000 -0.003200000 0.000000000 <br>K_POINTS automatic <br> 4 4 4 0 0 0 </div>
<div>.............................................</div>
<div>the result is </div>
<div>iteration #100 ecut= 25.00 Ry beta=0.80<br> CG style diagonalization<br> ethr = 1.11E-07, avg # of iterations = 3.0</div>
<div> total cpu time spent up to now is 382.55 secs</div>
<div> total energy = -63.94952377 Ry<br> Harris-Foulkes estimate = -63.94952369 Ry<br> estimated scf accuracy < 0.00003432 Ry</div>
<div> End of self-consistent calculation</div>
<div> convergence NOT achieved, stopping</div>
<div>..............................................</div>
<div>Then i do a ph.x calculation</div>
<div>H2O <br> &INPUTPH<br> outdir = '/home/pwscf/tmp/' ,<br> prefix = H2O ,<br> fildyn = 'H2O.dyn' ,<br> niter_ph=50,<br> epsil = .false.,<br> trans = .true.,<br> ldisp =
.true.,<br> elph = .false.,<br> zue = .true.,<br> nq1=4,nq2=4,nq3=4,<br> /</div>
<div>..............................................</div>
<div>but as a result i cannot get the H2O.dyn(?) file</div>
<div>I don't know whether the scf convergence will affect the result so much?and what is the reason i cann't get the file. any reply would be greatly appreciated.</div>
<div> </div>
<div> </div>
<div> </div>
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