scf DO affect the result rerun for scf -- Rudra JRF; SNBNCBS http://www.bose.res.in/~rudra
A bus station is where a bus stops. A train station is where a train stops. On my desk I have a work station. Please, if possible, don't send me MS Word or PowerPoint attachments Why?See: http://www.gnu.org/philosophy/no-word-attachments.html ----- Original Message ---- From: herofather <[email protected]> To: pw_forum at pwscf.org Sent: Monday, 31 March, 2008 2:31:36 PM Subject: [Pw_forum] I cannot get my .dyn(m-n) file hello everybody, 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 &CONTROL title = H2O , calculation = 'scf' , restart_mode = 'from_scratch' , wf_collect = .true. , outdir = '/home/pwscf/tmp/' , pseudo_dir = '/home/pwscf/espresso-3.2.3/pseudo/' , prefix = H2O , disk_io = 'default' , verbosity = 'default' , tstress = .false. , tprnfor = .true. , lberry = .false. , gdir = 1 , / &SYSTEM ibrav = 1, celldm(1) = 10.0, nat = 3, ntyp = 2, ecutwfc = 25 , ecutrho = 100 , / &ELECTRONS electron_maxstep = 100, mixing_mode = 'local-TF' , mixing_beta = 0.8 , diagonalization = 'cg' , / ATOMIC_SPECIES O 16.00000 H_US.van H 1.00000 O_US.van ATOMIC_POSITIONS angstrom O -0.364400000 0.906200000 0000000000 H 0.081400000 1.756500000 0.000000000 H -0056900000 -0.003200000 0.000000000 K_POINTS automatic 4 4 4 0 0 0 .............................................. the result is iteration #100 ecut= 25.00 Ry beta=0.80 CG style diagonalization ethr = 1.11E-07, avg # of iterations = 3.0 total cpu time spent up to now is 382.55 secs total energy = -63.94952377 Ry Harris-Foulkes estimate = -63.94952369 Ry estimated scf accuracy < 0.00003432 Ry End of self-consistent calculation convergence NOT achieved, stopping ............................................... Then i do a ph.x calculation H2O &INPUTPH outdir = '/home/pwscf/tmp/' , prefix = H2O , fildyn = 'H2O.dyn' , niter_ph=50, epsil = .false., trans = .true., ldisp = .true., elph = .false., zue = .true., nq1=4,nq2=4,nq3=4, / ............................................. but as a result i cannot get the H2O.dyn(?) file 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. ? ? ? ? ? ? --- ? ? ? ? ? ? ?166 ? ? ? ? ? ? ? Forgot the famous last words? Access your message archive online at http://in.messenger.yahoo.com/webmessengerpromo.php -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080331/0767a5be/attachment-0001.htm
