[Pw_forum] vc-relax - Convergence Problems
Andre Martinotto wrote: > Dear Stefano, > > Do you have any suggestion to accelerating the convergence? > > not really... my impression is that you started far from the equilibrium and the process is taking several iterations but for the time being it is relaxing w/o oscillating or having other troubles. so I would simply continue the relaxation. out of curiosity why do you fix TWO Sb atoms ? are 8 8 8 0 0 0 k-points necessary for a 32-atom cell... As suggested by Duy Le, you could start optimizing internal coordinates and cell for a perfect crystal in the fundamental unit cell, which has only a few atoms per cell, test convergence for k-points and cutoff there and only in a second moment build a super-cell (reducing the k-points accordingly) where to introduce a vacancy. stefano > Andre Martinotto > Email: almartinotto at gmail.com > Computing Department > Universidade de Caxias do Sul > Caxias do Sul - RS, Brazil > > > > > > > On Fri, Aug 20, 2010 at 4:06 PM, Stefano de Gironcoli sissa.it>wrote: > > >> so far so good... maybe it's only slow... >> I don't recall now exactly how BFGS works but the fact that at each stem >> it says >> >> enthalpy_new < enthalpy_old >> >> maybe means that it's going downhill without finding a minimum along the >> line search and the step is limited by the trust_radius. >> maybe you started very far from the minimum or there are rotations of >> some rigid units involved ... >> >> stefano >> >> Andre Martinotto wrote: >> >>> Yes, the enthalpy is decreasing the enthalpy is decreasing. Below the >>> >> values >> >>> of the enthaply. >>> >>> Best regards, >>> Andr? Luis Martinotto >>> >>> Andre Martinotto >>> Email: almartinotto at gmail.com >>> Computing Department >>> Universidade de Caxias do Sul >>> Caxias do Sul - RS, Brazil >>> >>> enthalpy old= -1018.4377035275 Ry >>> enthalpy new= -1018.4494900797 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4494900797 Ry >>> enthalpy new= -1018.4568547798 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4568547798 Ry >>> enthalpy new= -1018.4624673172 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4624673172 Ry >>> enthalpy new= -1018.4675637420 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4675637420 Ry >>> enthalpy new= -1018.4745374801 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4745374801 Ry >>> enthalpy new= -1018.4787658712 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4787658712 Ry >>> enthalpy new= -1018.4839453395 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4839453395 Ry >>> enthalpy new= -1018.4906317150 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4906317150 Ry >>> enthalpy new= -1018.4927767110 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4927767110 Ry >>> enthalpy new= -1018.4939707446 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4939707446 Ry >>> enthalpy new= -1018.4946012005 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4946012005 Ry >>> enthalpy new= -1018.4951369286 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4951369286 Ry >>> enthalpy new= -1018.4955690712 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4955690712 Ry >>> enthalpy new= -1018.4961210855 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4961210855 Ry >>> enthalpy new= -1018.4964627786 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4964627786 Ry >>> enthalpy new= -1018.4971749436 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4971749436 Ry >>> enthalpy new= -1018.4985789257 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4985789257 Ry >>> enthalpy new= -1018.4996031008 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.4996031008 Ry >>> enthalpy new= -1018.5008017865 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy old= -1018.5008017865 Ry >>> enthalpy new= -1018.5036232518 Ry >>> CASE: enthalpy_new < enthalpy_old >>> enthalpy
[Pw_forum] vc-relax - Convergence Problems
so far so good... maybe it's only slow... I don't recall now exactly how BFGS works but the fact that at each stem it says enthalpy_new < enthalpy_old maybe means that it's going downhill without finding a minimum along the line search and the step is limited by the trust_radius. maybe you started very far from the minimum or there are rotations of some rigid units involved ... stefano Andre Martinotto wrote: > Yes, the enthalpy is decreasing the enthalpy is decreasing. Below the values > of the enthaply. > > Best regards, > Andr? Luis Martinotto > > Andre Martinotto > Email: almartinotto at gmail.com > Computing Department > Universidade de Caxias do Sul > Caxias do Sul - RS, Brazil > > enthalpy old= -1018.4377035275 Ry > enthalpy new= -1018.4494900797 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4494900797 Ry > enthalpy new= -1018.4568547798 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4568547798 Ry > enthalpy new= -1018.4624673172 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4624673172 Ry > enthalpy new= -1018.4675637420 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4675637420 Ry > enthalpy new= -1018.4745374801 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4745374801 Ry > enthalpy new= -1018.4787658712 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4787658712 Ry > enthalpy new= -1018.4839453395 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4839453395 Ry > enthalpy new= -1018.4906317150 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4906317150 Ry > enthalpy new= -1018.4927767110 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4927767110 Ry > enthalpy new= -1018.4939707446 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4939707446 Ry > enthalpy new= -1018.4946012005 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4946012005 Ry > enthalpy new= -1018.4951369286 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4951369286 Ry > enthalpy new= -1018.4955690712 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4955690712 Ry > enthalpy new= -1018.4961210855 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4961210855 Ry > enthalpy new= -1018.4964627786 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4964627786 Ry > enthalpy new= -1018.4971749436 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4971749436 Ry > enthalpy new= -1018.4985789257 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4985789257 Ry > enthalpy new= -1018.4996031008 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.4996031008 Ry > enthalpy new= -1018.5008017865 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.5008017865 Ry > enthalpy new= -1018.5036232518 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.5036232518 Ry > enthalpy new= -1018.5070595112 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.5070595112 Ry > enthalpy new= -1018.5117630729 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.5117630729 Ry > enthalpy new= -1018.5170591719 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.5170591719 Ry > enthalpy new= -1018.5222913399 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.5222913399 Ry > enthalpy new= -1018.5282241124 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.5282241124 Ry > enthalpy new= -1018.5342597827 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.5342597827 Ry > enthalpy new= -1018.5406966898 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.5406966898 Ry > enthalpy new= -1018.5469217329 Ry > CASE: enthalpy_new < enthalpy_old > enthalpy old= -1018.5469217329 Ry >
[Pw_forum] vc-relax - Convergence Problems
is the enthalpy decreasing during the relaxation ? stefano Andre Martinotto wrote: > Dear Stefano, > > Sorry. I sent the wrong input file. The outputs correspond to the file > below. > > Best regards, > Andr? Luis Martinotto > > Andre Martinotto > Email: almartinotto at gmail.com > Computing Department > Universidade de Caxias do Sul > Caxias do Sul - RS, Brazil > > >title = CoSb3 , > calculation = 'vc-relax', > restart_mode = 'restart', > wf_collect = .true. , > outdir = '/dados/almartin/est2_a' , > wfcdir = '/dados/almartin/est2_a' , > pseudo_dir = '/home/u/almartin/cosb3/pseudo' , > prefix = 'est1' , >etot_conv_thr = 1.0D-4 , >forc_conv_thr = 1.0D-3 , > tstress = .true. , > tprnfor = .true. > / > >ibrav = 1, >A = 8.5012 , > nat = 32, > ntyp = 2, > ecutwfc = 30. , > ecutrho = 300 , > input_dft = 'PBE' , > occupations = 'smearing' , > degauss = 0.01 , > smearing = 'marzari-vanderbilt' , > / > > conv_thr = 1.0D-9 , > startingpot = 'atomic' , > startingwfc = 'atomic' , > mixing_mode = 'plain' , > mixing_beta = 0.7D0 , > diagonalization = 'david' , > / > > ion_dynamics = 'bfgs' , >ion_positions = 'default' , > / > >cell_dynamics = 'bfgs' , >press = 0.D0 , > press_conv_thr = 0.2D0 , > cell_factor = 1.5D0 , > / > ATOMIC_SPECIES >Co 58.93300 Co.pbe-nd-rrkjus.UPF >Sb 121.76000 Sb.pbe-rrkjus.UPF > ATOMIC_POSITIONS crystal > Co 0.250.250.251 1 1 > Co 0.750.750.251 1 1 > Co 0.750.250.751 1 1 > Co 0.250.750.751 1 1 > Co 0.750.750.751 1 1 > Co 0.250.250.751 1 1 > Co 0.250.750.251 1 1 > Co 0.750.250.251 1 1 > Sb 0 0.6646 0.8421 1 1 1 > Sb 0 0.3354 0.8421 1 1 1 > Sb 0 0.6646 0.1579 1 1 1 > Sb 0 0.3354 0.1579 1 1 1 > Sb 0.8421 0 0.6646 1 1 1 > Sb 0.6646 0.8421 0 1 1 1 > Sb 0.8421 0 0.3354 1 1 1 > Sb 0.3354 0.8421 0 1 1 1 > Sb 0.1579 0 0.6646 1 1 1 > Sb 0.6646 0.1579 0 1 1 1 > Sb 0.1579 0 0.3354 1 1 1 > Sb 0. 0. 0. 0 0 0 > Sb 0.5 0.1646 0.3421 1 1 1 > Sb 0.5 0.8354 0.3421 1 1 1 > Sb 0.5 0.1646 0.6579 1 1 1 > Sb 0.5 0.8354 0.6579 1 1 1 > Sb 0.3421 0.5 0.1646 1 1 1 > Sb 0.1646 0.3421 0.5 1 1 1 > Sb 0.3421 0.5 0.8354 1 1 1 > Sb 0.8354 0.3421 0.5 1 1 1 > Sb 0.6579 0.5 0.1646 1 1 1 > Sb 0.1646 0.6579 0.5 1 1 1 > Sb 0.6579 0.5 0.8354 1 1 1 > Sb 0.5 0.5 0.5 0 0 0 > K_POINTS automatic > 8 8 8 0 0 0 > > > > On Fri, Aug 20, 2010 at 12:17 PM, Stefano de Gironcoli sissa.it>wrote: > > >> you ARE NOT making a vc-relaxation unless you specify >> calculation='vc-relax' >> stefano >> >> Andre Martinotto wrote: >> >>> Dear all, >>> >>> I'm trying to make a vc-relax optimization of a structure with vacancies, >>> but I'm having some problems for convergence. I have a problem with >>> >> forces >> >>> convergence. Below the input file as are the force and stress results. >>> >>> Someone would have some suggestion to solve this problem? >>> >>> Thanks! >>> >>> Best regards, >>> Andr? Luis Martinotto >>> >>> Andre Martinotto >>> Email: almartinotto at gmail.com >>> Computing Department >>> Universidade de Caxias do Sul >>> Caxias do Sul - RS, Brazil >>> >>> >>> >>> >>> /- input file >>> ---/ >>> >>>title = CoSb3 , >>> calculation = 'relax', >>> restart_mode = 'restart', >>> wf_collect = .true. , >>> outdir = '/dados/almartin/est2_a' , >>> wfcdir = '/dados/almartin/est2_a' , >>> pseudo_dir = '/home/u/almartin/cosb3/pseudo' , >>> prefix = 'est1' , >>>etot_conv_thr = 1.0D-4 , >>>forc_conv_thr = 1.0D-3 , >>> tstress = .true. , >>> tprnfor = .true. >>> / >>> >>>ibrav = 1, >>>A = 8.5012 , >>> nat = 32, >>> ntyp = 2, >>>
[Pw_forum] epitaxial thin film, dofree, and target pressure
Dear PWscf developers and users, I am currently studying an epitaxial thin-film system. I would like to find the optimized the structure with the lattice parameters a and b being constrained, namely, finding the optimized lattice parameter c (and the internal structure). I am aware that this procedure can be done manually. But that would cost lots of CPU hours. I am considering using cell_dofree, and I am wondering how this option works. Suppose I put cell_dofree= 'z' under the namelist How should I specify the target pressure? For a thin film with constrained a, b and optimized c, the stress tensor should look like sigma_xx = sigma_yy = a non-vanishing value. sigma_xy = sigma_yx = also a non-vanishing value sigma_zz = sigma_xz = sigma_yz = 0 But when specifying press= 0, I think (maybe I am wrong) the program is searching for a structure with sigma_ij=0, i,j=x,y,z. How should I specify the target pressure (stress tensor) if I perform vc-relax with dofree= 'z'? Thank you in advance for your response and hint. Han -- * Han Hsu, Ph.D. Postdoctoral Associate Department of Chemical Engineering & Materials Science University of Minnesota http://www.cems.umn.edu/~hsuhan <http://www.cems.umn.edu/%7Ehsuhan> * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100820/e2e76c33/attachment.htm
[Pw_forum] vc-relax - Convergence Problems
ine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -2.65 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 1.31 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 5.44 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 2.47 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -2.82 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -1.30 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 0.08 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 0.71 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 1.11 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 0.70 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 0.16 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -0.77 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -1.30 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -1.45 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -1.23 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -0.56 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 0.39 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 1.24 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 1.92 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 2.18 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 2.16 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 1.82 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 1.35 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 0.75 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> 0.30 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -0.03 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -0.37 > >>>>> entering subroutine stress ... > >>>>> total stress (Ry/bohr**3) (kbar) > P= > >>>>> -0.72 > >>>>> > >>>>> /- force results > >>>>> --/ > >>>>> > >>>>> Total force = 0.072779 Total SCF correction = > 0.66 > >>>>> Total force = 0.053372 Total SCF correction = > 0.53 > >>>>> Total force = 0.044120 Total SCF correction = > 0.23 > >>>>> Total force = 0.045980 Total SCF correction = > 0.24 > >>>>> Total force = 0.049875 Total SCF correction = > 0.27 > >>>>> Total force = 0.043061 Total SCF correction = > 0.55 > >>>>> Total force = 0.033627 Total SCF correction = > 0.27 > >>>>> Total force = 0.024939 Total SCF correction = > 0.32 > >>>>> Total force = 0.022018 Total SCF correction = > 0.09 > >>>>> Total force = 0.015573 Total SCF correction = > 0.49 > >>>>> Total force = 0.013346 Total SCF correction = > 0.39 > >>>>> Total force = 0.010870 Total SCF correction = > 0.17 > >>>>> Total force = 0.010344 Total SCF correction = > 0.31 > >>>>> Total force = 0.016943 Total SCF correction = > 0.21 > >>>>> Total force = 0.015429 Total SCF correction = > 0.31 > >>>>> Total force = 0.013450 Total SCF correction = > 0.13 > >>>>> Total force = 0.015799 Total SCF correction = > 0.10 > >>>>> Total force = 0.023243 Total SCF correction = > 0.32 > >>>>> Total force = 0.028594 Total SCF correction = > 0.15 > >>>>> Total force = 0.038065 Total SCF correction = > 0.30 > >>>>> Total force = 0.044262 Total SCF correction = > 0.73 > >>>>> Total force = 0.048789 Total SCF correction = > 0.54 > >>>>> Total force = 0.053071 Total SCF correction = > 0.47 > >>>>> Total force = 0.057755 Total SCF correction = > 0.30 > >>>>> Total force = 0.061205 Total SCF correction = > 0.57 > >>>>> Total force = 0.063732 Total SCF correction = > 0.55 > >>>>> Total force = 0.065333 Total SCF correction = > 0.69 > >>>>> Total force = 0.067697 Total SCF correction = > 0.29 > >>>>> Total force = 0.071297 Total SCF correction = > 0.42 > >>>>> Total force = 0.075401 Total SCF correction = > 0.20 > >>>>> Total force = 0.080403 Total SCF correction = > 0.64 > >>>>> Total force = 0.086012 Total SCF correction = > 0.30 > >>>>> Total force = 0.091511 Total SCF correction = > 0.33 > >>>>> > >>>>> > >>>>> > >>>>> > >> > >> > >>>>> ___ > >>>>> Pw_forum mailing list > >>>>> Pw_forum at pwscf.org > >>>>> http://www.democritos.it/mailman/listinfo/pw_forum > >>>>> > >>>>> > >>>>> > >>>> ___ > >>>> Pw_forum mailing list > >>>> Pw_forum at pwscf.org > >>>> http://www.democritos.it/mailman/listinfo/pw_forum > >>>> > >>>> > >>>> > >>> > > >>> > >>> ___ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org > >>> http://www.democritos.it/mailman/listinfo/pw_forum > >>> > >>> > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > >> > >> > > > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... 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[Pw_forum] vc-relax - Convergence Problems
you ARE NOT making a vc-relaxation unless you specify calculation='vc-relax' stefano Andre Martinotto wrote: > Dear all, > > I'm trying to make a vc-relax optimization of a structure with vacancies, > but I'm having some problems for convergence. I have a problem with forces > convergence. Below the input file as are the force and stress results. > > Someone would have some suggestion to solve this problem? > > Thanks! > > Best regards, > Andr? Luis Martinotto > > Andre Martinotto > Email: almartinotto at gmail.com > Computing Department > Universidade de Caxias do Sul > Caxias do Sul - RS, Brazil > > > > > /- input file > ---/ > >title = CoSb3 , > calculation = 'relax', > restart_mode = 'restart', > wf_collect = .true. , > outdir = '/dados/almartin/est2_a' , > wfcdir = '/dados/almartin/est2_a' , > pseudo_dir = '/home/u/almartin/cosb3/pseudo' , > prefix = 'est1' , >etot_conv_thr = 1.0D-4 , >forc_conv_thr = 1.0D-3 , > tstress = .true. , > tprnfor = .true. > / > >ibrav = 1, >A = 8.5012 , > nat = 32, > ntyp = 2, > ecutwfc = 30. , > ecutrho = 300 , > input_dft = 'PBE' , > occupations = 'smearing' , > degauss = 0.01 , > smearing = 'marzari-vanderbilt' , > / > > conv_thr = 1.0D-9 , > startingpot = 'atomic' , > startingwfc = 'atomic' , > mixing_mode = 'plain' , > mixing_beta = 0.7D0 , > diagonalization = 'david' , > / > > ion_dynamics = 'bfgs' , >ion_positions = 'default' , > / > >cell_dynamics = 'bfgs' , >press = 0.D0 , > press_conv_thr = 0.2D0 , > cell_factor = 1.5D0 , > / > ATOMIC_SPECIES >Co 58.93300 Co.pbe-nd-rrkjus.UPF >Sb 121.76000 Sb.pbe-rrkjus.UPF > ATOMIC_POSITIONS crystal > Co 0.250.250.251 1 1 > Co 0.750.750.251 1 1 > Co 0.750.250.751 1 1 > Co 0.250.750.751 1 1 > Co 0.750.750.751 1 1 > Co 0.250.250.751 1 1 > Co 0.250.750.251 1 1 > Co 0.750.250.251 1 1 > Sb 0 0.6646 0.8421 1 1 1 > Sb 0 0.3354 0.8421 1 1 1 > Sb 0 0.6646 0.1579 1 1 1 > Sb 0 0.3354 0.1579 1 1 1 > Sb 0.8421 0 0.6646 1 1 1 > Sb 0.6646 0.8421 0 1 1 1 > Sb 0.8421 0 0.3354 1 1 1 > Sb 0.3354 0.8421 0 1 1 1 > Sb 0.1579 0 0.6646 1 1 1 > Sb 0.6646 0.1579 0 1 1 1 > Sb 0.1579 0 0.3354 1 1 1 > Sb 0. 0. 0. 0 0 0 > Sb 0.5 0.1646 0.3421 1 1 1 > Sb 0.5 0.8354 0.3421 1 1 1 > Sb 0.5 0.1646 0.6579 1 1 1 > Sb 0.5 0.8354 0.6579 1 1 1 > Sb 0.3421 0.5 0.1646 1 1 1 > Sb 0.1646 0.3421 0.5 1 1 1 > Sb 0.3421 0.5 0.8354 1 1 1 > Sb 0.8354 0.3421 0.5 1 1 1 > Sb 0.6579 0.5 0.1646 1 1 1 > Sb 0.1646 0.6579 0.5 1 1 1 > Sb 0.6579 0.5 0.8354 1 1 1 > Sb 0.5 0.5 0.5 0 0 0 > K_POINTS automatic > 8 8 8 0 0 0 > > /- stress results > --/ > > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 0.77 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 9.48 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 11.91 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 4.78 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -6.89 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -2.65 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 1.31 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 5.44 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > 2.47 > entering subroutine stress ... > total stress (Ry/bohr**3) (kbar) P= > -2.82 > entering subroutine stress ... >
[Pw_forum] vc-relax - Convergence Problems
1. You have 32 atoms: seems like you don't have any vacancy in the system (forgive me if I am wrong) 2. You should have more significant numbers for coordinates of Sb. 3. Before doing a vc-relax with impurities, I would start with optimizing structure first. Hope those help! -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Fri, Aug 20, 2010 at 4:29 PM, Andre Martinotto wrote: > Dear Stefano, > > Do you have any suggestion to accelerating the convergence? > > Andre Martinotto > Email: almartinotto at gmail.com > Computing Department > Universidade de Caxias do Sul > Caxias do Sul - RS, Brazil > > > > > > > On Fri, Aug 20, 2010 at 4:06 PM, Stefano de Gironcoli > wrote: >> >> so far so good... ?maybe it's only slow... >> I don't recall now exactly how BFGS works but the fact that at each stem >> it says >> >> enthalpy_new < enthalpy_old >> >> maybe means that it's going downhill without finding a minimum along the >> line search and the step is limited by the trust_radius. >> maybe you started very far ?from the ?minimum or there are rotations of >> some rigid units involved ... >> >> stefano >> >> Andre Martinotto wrote: >> > Yes, the enthalpy is decreasing the enthalpy is decreasing. Below the >> > values >> > of the ?enthaply. >> > >> > Best regards, >> > Andr? Luis Martinotto >> > >> > Andre Martinotto >> > Email: almartinotto at gmail.com >> > Computing Department >> > Universidade de Caxias do Sul >> > Caxias do Sul - RS, Brazil >> > >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4377035275 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4494900797 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4494900797 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4568547798 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4568547798 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4624673172 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4624673172 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4675637420 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4675637420 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4745374801 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4745374801 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4787658712 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4787658712 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4839453395 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4839453395 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4906317150 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4906317150 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4927767110 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4927767110 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4939707446 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4939707446 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4946012005 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4946012005 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4951369286 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4951369286 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4955690712 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4955690712 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4961210855 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4961210855 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4964627786 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4964627786 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4971749436 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4971749436 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4985789257 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4985789257 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.4996031008 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.4996031008 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5008017865 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5008017865 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5036232518 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5036232518 Ry >> > ? ? ?enthalpy new ? ? ? ? ? ?= ? -1018.5070595112 Ry >> > ? ? ?CASE: enthalpy_new < enthalpy_old >> > ? ? ?enthalpy old ? ? ? ? ? ?= ? -1018.5070595112 Ry
[Pw_forum] vc-relax - Convergence Problems
ubroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> 0.30 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> -0.03 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> -0.37 > >>> entering subroutine stress ... > >>> total stress (Ry/bohr**3) (kbar) P= > >>> -0.72 > >>> > >>> /- force results > >>> --/ > >>> > >>> Total force = 0.072779 Total SCF correction = 0.66 > >>> Total force = 0.053372 Total SCF correction = 0.53 > >>> Total force = 0.044120 Total SCF correction = 0.23 > >>> Total force = 0.045980 Total SCF correction = 0.24 > >>> Total force = 0.049875 Total SCF correction = 0.27 > >>> Total force = 0.043061 Total SCF correction = 0.55 > >>> Total force = 0.033627 Total SCF correction = 0.27 > >>> Total force = 0.024939 Total SCF correction = 0.32 > >>> Total force = 0.022018 Total SCF correction = 0.09 > >>> Total force = 0.015573 Total SCF correction = 0.49 > >>> Total force = 0.013346 Total SCF correction = 0.39 > >>> Total force = 0.010870 Total SCF correction = 0.17 > >>> Total force = 0.010344 Total SCF correction = 0.31 > >>> Total force = 0.016943 Total SCF correction = 0.21 > >>> Total force = 0.015429 Total SCF correction = 0.31 > >>> Total force = 0.013450 Total SCF correction = 0.13 > >>> Total force = 0.015799 Total SCF correction = 0.10 > >>> Total force = 0.023243 Total SCF correction = 0.32 > >>> Total force = 0.028594 Total SCF correction = 0.15 > >>> Total force = 0.038065 Total SCF correction = 0.30 > >>> Total force = 0.044262 Total SCF correction = 0.73 > >>> Total force = 0.048789 Total SCF correction = 0.54 > >>> Total force = 0.053071 Total SCF correction = 0.47 > >>> Total force = 0.057755 Total SCF correction = 0.30 > >>> Total force = 0.061205 Total SCF correction = 0.57 > >>> Total force = 0.063732 Total SCF correction = 0.55 > >>> Total force = 0.065333 Total SCF correction = 0.69 > >>> Total force = 0.067697 Total SCF correction = 0.29 > >>> Total force = 0.071297 Total SCF correction = 0.42 > >>> Total force = 0.075401 Total SCF correction = 0.20 > >>> Total force = 0.080403 Total SCF correction = 0.64 > >>> Total force = 0.086012 Total SCF correction = 0.30 > >>> Total force = 0.091511 Total SCF correction = 0.33 > >>> > >>> > >>> > > >>> > >>> ___ > >>> Pw_forum mailing list > >>> Pw_forum at pwscf.org > >>> http://www.democritos.it/mailman/listinfo/pw_forum > >>> > >>> > >> ___ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum > >> > >> > > > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100820/3ffea4f0/attachment-0001.htm
[Pw_forum] some basic and general questions on Q.E calculations...
Hi I am learning DFT? calculation and I have some basic and general questions on Q.E calculations and I hope anyone could clarify them. For short introduction, I synthesize a new oxide compound. I solve its crystal structure using single crystal diffractometer to get everything, atomic coordinates, unit cell... After that, I measure physical properties like Second harmonic generation (SHG), dielectric, conduction, piezoelectric, Finally to explain all these above, I want to do electronic structure calculation on the compound. I did it using TB-LMTO-ASA and every thing is good so far. Now I switch to Quantum Espresso. My question are: Firstly, In TB-LMTO-ASA, I don't have to optimize crystal structure, I just import the crystal data from .cif or .ins or .res file. However, in quantum espresso when I did the same way, the convergence seems very slow or may be not converged. I checked the Q.E forum previous post (http://www.democritos.it/pipermail/pw_forum/2004-December/001836.html) (http://www.democritos.it/pipermail/pw_forum/2004-February/000877.html and I realized that when doing relax calculation to optimize the crystal structure I also doing scf calculation (right?). So, my first question is why somebody do scf calculation while relax calculation is the better choice. My second question is that when doing relax calculation we get an optimized structure. When we use this optimized structure for scf calculation, do we get anything difference to relax calculation one? My third question is what kind of relax calculation, "relax" or "vc-relax" is better for electronic structure calculation of solid state material? (http://www.democritos.it/pipermail/pw_forum/2008-August/009827.html) Please correct me if I got something wrong in my understanding of the? way I should use for my own calculation. Secondly, I knew it is very important to get a right pseudopotentials which should reflect the atomic wavefunctions of atoms state in materials. For examples, in BaTeMo2O9 structure, the oxidation number Barium is Ba2+, Te is Te4+, Mo is Mo6+, O is O2-. Therefore, I think it shoud be better to create pseodopotentials with the electron configuration reference? of Ba2+, Te4+, Mo6+ and O2-. Though the pseodopotentials test is quite good if I start with the neutral atomic electron configuration reference, ie, Ba0+, Te0+, Mo0+, O0-. The question is which ways is better for calculation if I I assume that both have good transferability. I am appreciated at any comment to my questions. Sau Nguyen, U of Houston. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100820/707b1d26/attachment-0001.htm
[Pw_forum] vc-relax - Convergence Problems
t; > total stress (Ry/bohr**3) (kbar) P= > > 0.16 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -0.77 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -1.30 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -1.45 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -1.23 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -0.56 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 0.39 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 1.24 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 1.92 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 2.18 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 2.16 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 1.82 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 1.35 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 0.75 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > 0.30 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -0.03 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -0.37 > > entering subroutine stress ... > > total stress (Ry/bohr**3) (kbar) P= > > -0.72 > > > > /- force results > > --/ > > > > Total force = 0.072779 Total SCF correction = 0.66 > > Total force = 0.053372 Total SCF correction = 0.53 > > Total force = 0.044120 Total SCF correction = 0.23 > > Total force = 0.045980 Total SCF correction = 0.24 > > Total force = 0.049875 Total SCF correction = 0.27 > > Total force = 0.043061 Total SCF correction = 0.55 > > Total force = 0.033627 Total SCF correction = 0.27 > > Total force = 0.024939 Total SCF correction = 0.32 > > Total force = 0.022018 Total SCF correction = 0.09 > > Total force = 0.015573 Total SCF correction = 0.49 > > Total force = 0.013346 Total SCF correction = 0.39 > > Total force = 0.010870 Total SCF correction = 0.17 > > Total force = 0.010344 Total SCF correction = 0.31 > > Total force = 0.016943 Total SCF correction = 0.21 > > Total force = 0.015429 Total SCF correction = 0.31 > > Total force = 0.013450 Total SCF correction = 0.13 > > Total force = 0.015799 Total SCF correction = 0.10 > > Total force = 0.023243 Total SCF correction = 0.32 > > Total force = 0.028594 Total SCF correction = 0.15 > > Total force = 0.038065 Total SCF correction = 0.30 > > Total force = 0.044262 Total SCF correction = 0.73 > > Total force = 0.048789 Total SCF correction = 0.54 > > Total force = 0.053071 Total SCF correction = 0.47 > > Total force = 0.057755 Total SCF correction = 0.30 > > Total force = 0.061205 Total SCF correction = 0.57 > > Total force = 0.063732 Total SCF correction = 0.55 > > Total force = 0.065333 Total SCF correction = 0.69 > > Total force = 0.067697 Total SCF correction = 0.29 > > Total force = 0.071297 Total SCF correction = 0.42 > > Total force = 0.075401 Total SCF correction = 0.20 > > Total force = 0.080403 Total SCF correction = 0.64 > > Total force = 0.086012 Total SCF correction = 0.30 > > Total force = 0.091511 Total SCF correction = 0.33 > > > > > > > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100820/2328b5ef/attachment-0001.htm
[Pw_forum] OpenMPI / QE INSTALLATION ISSUES
Hello, First, I shall start by thanking Masoud for responding. However, I'd like to mention that the ommission of the "--with-tm" option does not affect the compilation. This is based on two reasons: 1) The Intel compilers installed with the option included 2) I've tried running the configure command excluding the option and all that appears is the same error which is as shown below: *** Fortran 77 compiler checking whether we are using the GNU Fortran 77 compiler... yes checking whether gfortran accepts -g... yes checking if Fortran 77 compiler works... no ** * It appears that your Fortran 77 compiler is unable to produce working * executables. A simple test application failed to properly * execute. Note that this is likely not a problem with Open MPI, * but a problem with the local compiler installation. More * information (including exactly what command was given to the * compiler and what error resulted when the command was executed) is * available in the config.log file in this directory. ** configure: error: Could not run a simple Fortran 77 program. Aborting. The machine on which am carrying out the installation is a Sun Fire X4140 which is 64-bit and has two six-core AMD processors. All attempts to assist are greatly appreciated. -- Regards, EDMUND OCHIENG'. MOI UNIVERSITY
[Pw_forum] question about pseudopotential generation by ld1.x
On Friday 20 August 2010 04:29, jia chen wrote: > I don't know why, for example, 5D orbitals need four lines? two D states to be pseudized, a bound state with 4.00 electrons and an empty unbound state, with j=3/2 (1.5) and j=5/2 (2.50), due to spin-orbit nteractions (notice rel=2 in the namelist). The file INPUT_LD1.* contains a rather detailed description of the input. > Secondly, after plotting logarithmic derivatives, I found some > 'sparks', both in atomic and pseudo wave functions. I would like to > know if this is a sign of trouble? For atomic wave functions, I have > a 'spark' in deep place (negative energy), and for pseudo wave > function, I have a 'spark' at energy 0. spikes are normal features of the logarithmic derivatives. What is not normal is to have different spikes for the pseudopotential and for the all-electron potential, in the region of energies that is relevant for valence states. Paolo -- Paolo Giannozzi, Democritos and Udine University
[Pw_forum] OpenMPI / QE INSTALLATION ISSUES
On Friday 20 August 2010 11:59, Edmund Ochieng wrote: > checking if Fortran 77 compiler works... no if configure says that your fortran 77 compiler doesn't work, it doesn't. This is a a problem of your software, not of quantum espresso p. -- Paolo Giannozzi, Democritos and Udine University
[Pw_forum] vc-relax - Convergence Problems
) (kbar) P= 1.11 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.70 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.16 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.77 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -1.30 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -1.45 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -1.23 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.56 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.39 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 1.24 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 1.92 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 2.18 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 2.16 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 1.82 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 1.35 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.75 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= 0.30 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.03 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.37 entering subroutine stress ... total stress (Ry/bohr**3) (kbar) P= -0.72 /- force results --/ Total force = 0.072779 Total SCF correction = 0.66 Total force = 0.053372 Total SCF correction = 0.53 Total force = 0.044120 Total SCF correction = 0.23 Total force = 0.045980 Total SCF correction = 0.24 Total force = 0.049875 Total SCF correction = 0.27 Total force = 0.043061 Total SCF correction = 0.55 Total force = 0.033627 Total SCF correction = 0.27 Total force = 0.024939 Total SCF correction = 0.32 Total force = 0.022018 Total SCF correction = 0.09 Total force = 0.015573 Total SCF correction = 0.49 Total force = 0.013346 Total SCF correction = 0.39 Total force = 0.010870 Total SCF correction = 0.17 Total force = 0.010344 Total SCF correction = 0.31 Total force = 0.016943 Total SCF correction = 0.21 Total force = 0.015429 Total SCF correction = 0.31 Total force = 0.013450 Total SCF correction = 0.13 Total force = 0.015799 Total SCF correction = 0.10 Total force = 0.023243 Total SCF correction = 0.32 Total force = 0.028594 Total SCF correction = 0.15 Total force = 0.038065 Total SCF correction = 0.30 Total force = 0.044262 Total SCF correction = 0.73 Total force = 0.048789 Total SCF correction = 0.54 Total force = 0.053071 Total SCF correction = 0.47 Total force = 0.057755 Total SCF correction = 0.30 Total force = 0.061205 Total SCF correction = 0.57 Total force = 0.063732 Total SCF correction = 0.55 Total force = 0.065333 Total SCF correction = 0.69 Total force = 0.067697 Total SCF correction = 0.29 Total force = 0.071297 Total SCF correction = 0.42 Total force = 0.075401 Total SCF correction = 0.20 Total force = 0.080403 Total SCF correction = 0.64 Total force = 0.086012 Total SCF correction = 0.30 Total force = 0.091511 Total SCF correction = 0.33 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100820/cd357206/attachment-0001.htm
[Pw_forum] parallel machine run
Dear PWSCf user I want to run my scf nad phonon calculation on parallel machine. I have installed the code (4.2 vesrion) on parrale machine. In the ph.x process it shows lot of error, in the error file it have message like Warning: Permanently added 'ajeya096.compunet.barc.in' (RSA) to the list of known hosts. forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PCRoutineLine Source pw.x 00A5F3A6 Unknown Unknown Unknown pw.x 00A5E5A2 Unknown Unknown Unknown pw.x 00A0D1D2 Unknown Unknown Unknown pw.x 009C023E Unknown Unknown Unknown pw.x 009BF85A Unknown Unknown Unknown pw.x 009BD9EF Unknown Unknown Unknown pw.x 0066743F io_files_mp_check 278 io_files.f90 pw.x 00463466 verify_tmpdir_ 1804 input.f90 pw.x 0045FDD1 iosys_ 1573 input.f90 pw.x 00403BA9 MAIN__ 50 pwscf.f90 pw.x 00403AE2 Unknown Unknown Unknown libc.so.6 00399501D8A4 Unknown Unknown Unknown pw.x 00403A29 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PCRoutineLine Source pw.x 00A5F3A6 Unknown Unknown Unknown pw.x 00A5E5A2 Unknown Unknown Unknown pw.x 00A0D1D2 Unknown Unknown Unknown pw.x 009C023E Unknown Unknown Unknown pw.x 009BF85A Unknown Unknown Unknown pw.x 009BD9EF Unknown Unknown Unknown pw.x 0066743F io_files_mp_check 278 io_files.f90 pw.x 00463466 verify_tmpdir_ 1804 input.f90 pw.x 0045FDD1 iosys_ 1573 input.f90 pw.x 00403BA9 MAIN__ 50 pwscf.f90 pw.x 00403AE2 Unknown Unknown Unknown libc.so.6 003D1901D8A4 Unknown Unknown Unknown pw.x 00403A29 Unknown Unknown Unknown forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PCRoutineLine Source pw.x 00A5F3A6 Unknown Unknown Unknown pw.x 00A5E5A2 Unknown Unknown Unknown pw.x 00A0D1D2 Unknown Unknown Unknown pw.x 009C023E Unknown Unknown Unknown pw.x 009BF85A Unknown Unknown Unknown pw.x 009BD9EF Unknown Unknown Unknown pw.x 0066743F io_files_mp_check 278 io_files.f90 pw.x 00463466 verify_tmpdir_ 1804 input.f90 pw.x 0045FDD1 iosys_ 1573 input.f90 pw.x 00403BA9 MAIN__ 50 pwscf.f90 pw.x 00403AE2 Unknown Unknown Unknown libc.so.6 0037D761D8A4 Unknown Unknown Unknown pw.x 00403A29 Unknown Unknown Unknown forrtl: No such file or directory forrtl: No such file or directory forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 4, file "Unknown" Image PCRoutineLine Source pw.x 00A5F3A6 Unknown Unknown Unknown pw.x 00A5E5A2 Unknown Unknown Unknown pw.x 00A0D1D2 Unknown Unknown Unknown pw.x 009C023E Unknown Unknown Unknown pw.x 009BF85A Unknown Unknown Unknown pw.x 009BD9EF Unknown Unknown Unknown pw.x 0066743F io_files_mp_check 278 io_files.f90 pw.x 00463466 verify_tmpdir_ 1804 input.f90 pw.x 0045FDD1 iosys_ 1573 input.f90 pw.x 00403BA9 MAIN__ 50 pwscf.f90 pw.x 00403AE2 Unknown Unknown Unknown libc.so.6 00399501D8A4 Unknown Unknown Unknown pw.x 00403A29 Unknown
[Pw_forum] parallel machine run
On Friday 20 August 2010 07:40, mayank gupta wrote: > please suggest me.. please post your problem in a way that can be understood without a deep exegesis[*]. You have posted 2**n copies of two different error messages, referring to two different executables. Anyway, the only relevant message is likely this one: > /home/usr031/mayankg/tmp1/_ph0zro.phsave non existent or non writable and it is as clear as it can be Paolo [*] analysis and interpretation of a literary text -- Paolo Giannozzi, Democritos and Udine University
[Pw_forum] Additional informations about XSpectra - Peaks, at negative energies?
Dear Christian, indeed it is related to the cut_occ_states option. If this option is false you also see the occupied states at negative energies. This is very useful in many case. If now you want to cut the occupied states, simply rerun xspectra using the cut_occ_states=.true. option and the spectrum will be smoothly cut out at the e_f you have specified. Note also that you don't need to perform again the full lanczos process but only to replot the curve, namely use the option xonly_plot=.true., in the namelist _xspectra provided you have kept the .sav file with all the informations on the previously performed lanczos process, namely the a and b coefficients. If you give a look at the diamond example in the examples/XSpectra_examples of the distribution then you will find all the informations you need. Finally, if the cut_occ_states option takes too much time then there are other parameters to tune that can drastically reduce the time needed. To understand how cut_occ_states works you can look at Phys. Rev. B 54, 7334?7349 (1996) sections III A and III b. However I suggest you do not touch the parameters related to cut_occ_states unless you know what you do. All the best, M. -- * * * * Matteo Calandra, Charge de Recherche (CR1) Institut de Min?ralogie et de Physique des Milieux Condens?s de Paris Universit? Pierre et Marie Curie, tour 16, case 115 4 Place Jussieu, 75252 Paris Cedex 05 France Tel: +33-1-44 27 52 16 Fax: +33-1-44 27 37 85 http://www.impmc.jussieu.fr/~calandra
[Pw_forum] Band Structure of Graphite
0.040.0055
> > 0.000.050.0056
> > 0.000.060.0057
> > 0.000.070.0058
> > 0.000.080.0059
> > 0.000.090.0060
> > 0.000.100.0061
> > 0.000.110.0062
> > 0.000.120.0063
> > 0.000.130.0064
> > 0.000.140.0065
> > 0.000.150.0066
> > 0.000.160.0067
> > 0.000.170.0068
> > 0.000.180.0069
> > 0.000.190.0070
> > 0.000.200.0071
> > 0.000.210.0072
> > 0.000.220.0073
> > 0.000.230.0074
> > 0.000.240.0075
> > 0.000.250.0076
> > 0.000.260.0077
> > 0.000.270.0078
> > 0.000.280.0079
> > 0.000.290.0080
> > 0.000.300.0081
> > 0.000.310.0082
> > 0.000.320.0083
> > 0.000.330.0084
> > 0.000.340.0085
> > 0.000.350.0086
> > 0.000.360.0087
> > 0.000.370.0088
> > 0.000.380.0089
> > 0.000.390.0090
> > 0.000.400.0091
> > 0.000.410.0092
> > 0.000.420.0093
> > 0.000.430.0094
> > 0.000.440.0095
> > 0.000.450.0096
> > 0.000.460.0097
> > 0.000.470.0098
> > 0.000.480.0099
> > 0.000.490.00100
> > 0.000.500.00101
> > 0.0066670.4966670.00102
> > 0.010.490.00103
> > 0.020.490.00104
> > 0.020.480.00105
> > 0.030.480.00106
> > 0.040.480.00107
> > 0.040.470.00108
> > 0.050.470.00109
> > 0.050.460.00110
> > 0.060.460.00111
> > 0.070.460.00112
> > 0.070.450.00113
> > 0.080.450.00114
> > 0.0933320.4533320.00115
> > 0.090.440.00116
> > 0.100.440.00117
> > 0.1133320.4433320.00118
> > 0.110.430.00119
> > 0.1266650.4366650.00120
> > 0.120.420.00121
> > 0.130.420.00122
> > 0.1466650.4266650.00123
> > 0.1533320.4233320.00124
> > 0.1599980.4199980.00125
> > 0.150.4166650.00126
> > 0.1733320.4133320.00127
> > 0.1799980.4099980.00128
> > 0.1866650.4066650.00129
> > 0.1933310.4033310.00130
> > 0.180.380.00131
> > 0.2066650.3966650.00132
> > 0.2133310.3933310.00133
> > 0.2199980.3899980.00134
> > 0.2266640.3866640.00135
> > 0.210.3833310.00136
> > 0.2399980.3799980.00137
> > 0.2466640.3766640.00138
> > 0.2533310.3733310.00139
> > 0.2599970.3699970.00140
> > 0.240.340.00141
> > 0.2733310.3633310.00142
> > 0.2799970.3599970.00143
> > 0.2866640.3566640.00144
> > 0.2933300.3533300.00145
> > 0.270.3499970.00146
> > 0.3066640.3466640.00147
> > 0.3133300.3433300.00148
> > 0.3199970.3399970.00149
> > 0.3266630.3366630.00150
> > 0.300.300.00151
> >
> > scf input:
> >
> >
> > calculation = "scf",
> > pseudo_dir = "/home/koa/soft/qe4.2/espresso-4.2/pseudo",
> > outdir = "/home/koa/Graphite(2010-08-16)-A/Bulk/Band-DOS/tmp",
> > prefix='bulk'
> > /
> >
> > ibrav = 4,
> > a = 2.457917036,
> > b = 2.457917036,
> > c = 6.302440996,
> > cosab = -0.5,
> > cosac = 1.0,
> > cosbc = 1.0,
> > nat = 4,
> > ntyp = 1,
> > ecutwfc = 40.D0,
> > ecutrho = 480.D0,
> > occupations = 'smearing'
> > smearing ='mp',
> > degauss = 0.03,
> > nspin = 2,
> > starting_magnetization(1)= 0.01,
> > london=.true.,
> > /
> >
> > conv_thr= 1.D-6,
> > mixing_beta = 0.7D0,
> > diagonalization = "david",
> > /
> > ATOMIC_SPECIES
> > C 12.0107 C.pbe-rrkjus.UPF
> > ATOMIC_POSITIONS {angstrom}
> > C0.0 0.0 0.0
> > C0.0 1.419079061 0.0
> > C0.0 0.0 3.151220498
> > C1.228958518 0.709539531 3.151220498
> > K_POINTS {automatic}
> > 10 10 5 1 1 1
>
>
> Best Wishes
Masoud Nahali
SUT
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[Pw_forum] band structure to dos
Dear All ? I am working with SAX code that compute quasiparticle band structure with espresso input file. But it doesn't give quasiparticle dos. Can anyone help me how can I write a program to obtain quasiparticle dos from quasiparticle band structure in calculated mesh?( which information is nedeed? ? Best regards Ali Kazempour Fritz-Haber-Institut fax : ++49-30-8413 4701 der Max-Planck-Gesellschaft Faradayweg 4-6 e-mail: kazempou at fhi-berlin.mpg.de D-14 195 Berlin-Dahlem / German -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100819/db7ff8cd/attachment.htm
