> from cdiaghg : error # 99 > 1069 diagonalization (ZHEGV*) failed
see point 5.6 of the FAQ P. Hello, Thank you for the reply. I have actually looked at the FAQ and looked at all possible sources error. But was still unable to figure it out. I will look at it again and let you know. Thanks for the reply, kopinjol On Fri, Jan 4, 2013 at 11:55 AM, <pw_forum-request at pwscf.org> wrote: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://pwscf.org/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: Titanium Pseudopotential (Paolo Giannozzi) > 2. Re: Problems computing Cholesky (Paolo Giannozzi) > 3. Re: Error in 'nscf' calculation " from cdiaghg : > diagonalization (ZHEGV*) failed" (Paolo Giannozzi) > 4. Re: execution problem when compiling with openmp and ifort > (Paolo Giannozzi) > 5. Re: local and global minimums in relaxation (Paolo Giannozzi) > 6. Re: svn espresso - segmentation fault in file set_irr.f90 > (Paolo Giannozzi) > 7. Re: svn espresso - segmentation fault in file set_irr.f90 > (Bramha Pandey) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 4 Jan 2013 16:43:08 +0100 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] Titanium Pseudopotential > To: Iwan Darmadi <iwan_darmadi at rocketmail.com>, PWSCF Forum > <pw_forum at pwscf.org> > Message-ID: <88783F1B-F012-4065-A439-028D1146D4A5 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > > > On Jan 2, 2013, at 8:06 , Iwan Darmadi wrote: > > > 1) Why occupation of 3d in the UPF is 1, not 2 instead (according > > to Ti electron conf.) ? > > because the ground-state electronic configuration is not the only one > that can > be used to generate a pseudopotential. One can use excited or ionic > configurations > as well. > > > 2) In case I want to insert ion Ti4+ into my crystal system, how > > could I assure > > that the Ti pseudopotential is in 4+ ion state, not 3+ state ? > > you cannot. The Ti pseudoatom will have the electronic configuration > it likes, > which may or may not be the one you like > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > ------------------------------ > > Message: 2 > Date: Fri, 4 Jan 2013 17:08:46 +0100 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] Problems computing Cholesky > To: "Roberto G. A. Veiga" <raveiga at yahoo.com>, PWSCF Forum > <pw_forum at pwscf.org> > Message-ID: <C66F5885-C8CF-43DD-B6F6-10132EA58B64 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; format=flowed > > > On Jan 4, 2013, at 11:15 , Roberto G. A. Veiga wrote: > > > problems computing cholesky > > see point 5.6 of the FAQ > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > ------------------------------ > > Message: 3 > Date: Fri, 4 Jan 2013 17:09:28 +0100 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] Error in 'nscf' calculation " from cdiaghg : > diagonalization (ZHEGV*) failed" > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <274723CD-6843-4B49-BCB9-DD759AB4B529 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; format=flowed > > > On Jan 2, 2013, at 7:11 , Kopinjol Baishya wrote: > > > from cdiaghg : error # 99 > > 1069 diagonalization (ZHEGV*) failed > > see point 5.6 of the FAQ > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > ------------------------------ > > Message: 4 > Date: Fri, 4 Jan 2013 18:32:03 +0100 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] execution problem when compiling with openmp > and ifort > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <E768D678-6EB0-428D-9C51-FF0C0A03E282 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > > > On Jan 2, 2013, at 14:39 , eitan eidelstein wrote: > > > If I add --enable-openmp to the configure flags then examples > > 6,7,11 crashes > > it works for me > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > ------------------------------ > > Message: 5 > Date: Fri, 4 Jan 2013 18:37:40 +0100 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] local and global minimums in relaxation > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <BB6AB833-C2EC-4082-8DF0-F9B00721B82F at democritos.it> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > > > On Dec 27, 2012, at 17:44 , Mike Marchywka wrote: > > > what is neglected by trying to find a static ground state and > > ignoring any fluctuations? > > vibrational entropy ... > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > ------------------------------ > > Message: 6 > Date: Fri, 4 Jan 2013 18:39:19 +0100 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] svn espresso - segmentation fault in file > set_irr.f90 > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <6111D569-1839-4DED-BB32-53825175FD89 at democritos.it> > Content-Type: text/plain; charset=US-ASCII; format=flowed > > > On Dec 31, 2012, at 15:39 , Bramha Pandey wrote: > > > Same problem i am facing in latest svn v.5.0.2 (svn rev. 9735). > > funny: the latest revision is 9400 or so, are you 300 revisions ahead? > > > Please Show me the ray of hope to tackle with this problem > > not sure it is a ray of hope or not, but it works for me. > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > ------------------------------ > > Message: 7 > Date: Fri, 4 Jan 2013 23:25:54 +0530 > From: Bramha Pandey <pandey.bramha at gmail.com> > Subject: Re: [Pw_forum] svn espresso - segmentation fault in file > set_irr.f90 > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: > < > CAC2dNGH5AQreVH8UqWTXTGj86VBxfXZhbzB2TTPWvRGKsQUBqQ at mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Dear Sir, i am sorry for my funny question but i have written what i > observed in output of phonon code. This is the example01 in phonon code > which is stop by segmentation fault. > > Program PHONON v.5.0.2 (svn rev. 9735) starts on 31Dec2012 at 19:34:44 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org";, > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/quote.php > > Serial version > > Ultrasoft (Vanderbilt) Pseudopotentials > > Info: using nr1, nr2, nr3 values from input > > Info: using nr1s, nr2s, nr3s values from input > > IMPORTANT: XC functional enforced from input : > Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) > EXX-fraction = 0.00 > Any further DFT definition will be discarded > Please, verify this is what you really want > > > G-vector sticks info > -------------------- > sticks: dense smooth PW G-vecs: dense smooth PW > Sum 253 253 85 2733 2733 531 > > > Calculation of q = 1.0000000 0.0000000 0.0000000 > > G-vector sticks info > -------------------- > sticks: dense smooth PW G-vecs: dense smooth PW > Sum 253 253 109 2733 2733 725 > > > > bravais-lattice index = 2 > lattice parameter (alat) = 10.2000 a.u. > unit-cell volume = 265.3020 (a.u.)^3 > number of atoms/cell = 2 > number of atomic types = 1 > number of electrons = 8.00 > number of Kohn-Sham states= 4 > kinetic-energy cutoff = 18.0000 Ry > charge density cutoff = 72.0000 Ry > Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) > EXX-fraction = 0.00 > > celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 > celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 > > crystal axes: (cart. coord. in units of alat) > a(1) = ( -0.500000 0.000000 0.500000 ) > a(2) = ( 0.000000 0.500000 0.500000 ) > a(3) = ( -0.500000 0.500000 0.000000 ) > > reciprocal axes: (cart. coord. in units 2 pi/alat) > b(1) = ( -1.000000 -1.000000 1.000000 ) > b(2) = ( 1.000000 1.000000 1.000000 ) > b(3) = ( -1.000000 1.000000 -1.000000 ) > > > PseudoPot. # 1 for Si read from file: > /home/bramha/espresso/pseudo/Si.pz-vbc.UPF > MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 > Pseudo is Norm-conserving, Zval = 4.0 > Generated by new atomic code, or converted to UPF format > Using radial grid of 431 points, 2 beta functions with: > l(1) = 0 > l(2) = 1 > > atomic species valence mass pseudopotential > Si 4.00 28.08000 Si( 1.00) > > 48 Sym. Ops., with inversion, found > > > > Cartesian axes > > site n. atom positions (alat units) > 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 > ) > 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 > ) > > number of k points= 40 > cart. coord. in units 2pi/alat > k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 > k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000 > k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 > k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000 > k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000 > k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000 > k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000 > k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000 > k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 > k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000 > k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000 > k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 > k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000 > k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 > k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000 > k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000 > k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 > k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000 > k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000 > k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000 > k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000 > k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000 > k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000 > k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000 > k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000 > k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000 > k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000 > k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000 > k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000 > k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 > k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000 > k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000 > k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000 > k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000 > k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000 > k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000 > k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000 > k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000 > k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000 > k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 > > Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20) > > Largest allocated arrays est. size (Mb) dimensions > Kohn-Sham Wavefunctions 0.02 Mb ( 350, 4) > NL pseudopotentials 0.04 Mb ( 350, 8) > Each V/rho on FFT grid 0.12 Mb ( 8000) > Each G-vector array 0.02 Mb ( 2733) > G-vector shells 0.00 Mb ( 65) > Largest temporary arrays est. size (Mb) dimensions > Auxiliary wavefunctions 0.09 Mb ( 350, 16) > Each subspace H/S matrix 0.00 Mb ( 16, 16) > Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4) > > The potential is recalculated from file : > /home/bramha/tmp/_ph0/si.save/charge-density.dat > > Starting wfc are 8 atomic wfcs > > total cpu time spent up to now is 0.0 secs > > per-process dynamical memory: 1.6 Mb > > Band Structure Calculation > Davidson diagonalization with overlap > > ethr = 1.25E-10, avg # of iterations = 11.6 > > total cpu time spent up to now is 1.7 secs > > End of band structure calculation > > k = 0.1250 0.1250 0.1250 band energies (ev): > > -5.6039 4.6468 5.9568 5.9568 > > k = 1.1250 0.1250 0.1250 band energies (ev): > > -2.4615 -0.5936 2.7226 3.5069 > > k = 0.1250 0.1250 0.3750 band energies (ev): > > -5.0584 3.0175 4.9012 4.9910 > > k = 1.1250 0.1250 0.3750 band energies (ev): > > -2.2719 -0.7033 2.0784 3.2106 > > k = 0.1250 0.1250 0.6250 band energies (ev): > > -3.9883 1.3106 3.5165 3.9919 > > k = 1.1250 0.1250 0.6250 band energies (ev): > > -2.2719 -0.7033 2.0784 3.2106 > > k = 0.1250 0.1250 0.8750 band energies (ev): > > -2.4615 -0.5936 2.7226 3.5069 > > k = 1.1250 0.1250 0.8750 band energies (ev): > > -2.4615 -0.5936 2.7226 3.5069 > > k = 0.1250 0.3750 0.3750 band energies (ev): > > -4.5395 1.5909 3.8905 5.4637 > > k = 1.1250 0.3750 0.3750 band energies (ev): > > -2.8220 -0.4390 2.1614 4.3230 > > k = 0.1250 0.3750 0.6250 band energies (ev): > > -3.5490 0.3751 2.8565 4.2745 > > k = 1.1250 0.3750 0.6250 band energies (ev): > > -3.5490 0.3751 2.8565 4.2745 > > k = 0.1250 0.3750 0.8750 band energies (ev): > > -2.2719 -0.7033 2.0784 3.2106 > > k = 1.1250 0.3750 0.8750 band energies (ev): > > -3.9883 1.3106 3.5165 3.9919 > > k = 0.1250 0.6250 0.6250 band energies (ev): > > -2.8220 -0.4390 2.1614 4.3230 > > k = 1.1250 0.6250 0.6250 band energies (ev): > > -4.5395 1.5909 3.8905 5.4637 > > k = 0.3750 0.3750 0.3750 band energies (ev): > > -4.0849 0.2304 5.1432 5.1432 > > k = 1.3750 0.3750 0.3750 band energies (ev): > > -3.3346 -0.5842 3.9340 4.6556 > > k = 0.3750 0.3750 0.6250 band energies (ev): > > -3.3346 -0.5842 3.9340 4.6556 > > k = 1.3750 0.3750 0.6250 band energies (ev): > > -3.3346 -0.5842 3.9340 4.6556 > > k = 0.3750 0.1250 0.1250 band energies (ev): > > -5.0584 3.0175 4.9012 4.9910 > > k = 1.3750 0.1250 0.1250 band energies (ev): > > -3.9883 1.3106 3.5165 3.9919 > > k = 0.6250 0.1250 0.1250 band energies (ev): > > -3.9883 1.3106 3.5165 3.9919 > > k = 1.6250 0.1250 0.1250 band energies (ev): > > -5.0584 3.0175 4.9012 4.9910 > > k = 0.8750 0.1250 0.1250 band energies (ev): > > -2.4615 -0.5936 2.7226 3.5069 > > k = 1.8750 0.1250 0.1250 band energies (ev): > > -5.6039 4.6468 5.9568 5.9568 > > k = 0.3750 0.3750 0.1250 band energies (ev): > > -4.5395 1.5909 3.8905 5.4637 > > k = 1.3750 0.3750 0.1250 band energies (ev): > > -3.5490 0.3751 2.8565 4.2745 > > k = 0.3750 0.6250 0.1250 band energies (ev): > > -3.5490 0.3751 2.8565 4.2745 > > k = 1.3750 0.6250 0.1250 band energies (ev): > > -2.8220 -0.4390 2.1614 4.3230 > > k = 0.6250 0.1250 0.3750 band energies (ev): > > -3.5490 0.3751 2.8565 4.2745 > > k = 1.6250 0.1250 0.3750 band energies (ev): > > -4.5395 1.5909 3.8905 5.4637 > > k = 0.3750 0.8750 0.1250 band energies (ev): > > -2.2719 -0.7033 2.0784 3.2106 > > k = 1.3750 0.8750 0.1250 band energies (ev): > > -2.2719 -0.7033 2.0784 3.2106 > > k = 0.8750 0.1250 0.3750 band energies (ev): > > -2.2719 -0.7033 2.0784 3.2106 > > k = 1.8750 0.1250 0.3750 band energies (ev): > > -5.0584 3.0175 4.9012 4.9910 > > k = 0.6250 0.6250 0.1250 band energies (ev): > > -2.8220 -0.4390 2.1614 4.3230 > > k = 1.6250 0.6250 0.1250 band energies (ev): > > -3.5490 0.3751 2.8565 4.2745 > > k = 0.6250 0.3750 0.3750 band energies (ev): > > -3.3346 -0.5842 3.9340 4.6556 > > k = 1.6250 0.3750 0.3750 band energies (ev): > > -4.0849 0.2304 5.1432 5.1432 > > Writing output data file si.save > > > > > bravais-lattice index = 2 > lattice parameter (alat) = 10.2000 a.u. > unit-cell volume = 265.3020 (a.u.)^3 > number of atoms/cell = 2 > number of atomic types = 1 > kinetic-energy cut-off = 18.0000 Ry > charge density cut-off = 72.0000 Ry > convergence threshold = 1.0E-14 > beta = 0.7000 > number of iterations used = 4 > Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0) > EXX-fraction = 0.00 > > > celldm(1)= 10.20000 celldm(2)= 0.00000 celldm(3)= 0.00000 > celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 > > crystal axes: (cart. coord. in units of alat) > a(1) = ( -0.5000 0.0000 0.5000 ) > a(2) = ( 0.0000 0.5000 0.5000 ) > a(3) = ( -0.5000 0.5000 0.0000 ) > > reciprocal axes: (cart. coord. in units 2 pi/alat) > b(1) = ( -1.0000 -1.0000 1.0000 ) > b(2) = ( 1.0000 1.0000 1.0000 ) > b(3) = ( -1.0000 1.0000 -1.0000 ) > > > Atoms inside the unit cell: > > Cartesian axes > > site n. atom mass positions (alat units) > 1 Si 28.0800 tau( 1) = ( 0.00000 0.00000 > 0.00000 ) > 2 Si 28.0800 tau( 2) = ( 0.25000 0.25000 > 0.25000 ) > > Computing dynamical matrix for > q = ( 1.0000000 0.0000000 0.0000000 ) > > 17 Sym.Ops. (with q -> -q+G ) > > > G cutoff = 189.7462 ( 2733 G-vectors) FFT grid: ( 20, 20, 20) > number of k points= 40 > cart. coord. in units 2pi/alat > k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 > k( 2) = ( 1.1250000 0.1250000 0.1250000), wk = 0.0000000 > k( 3) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 > k( 4) = ( 1.1250000 0.1250000 0.3750000), wk = 0.0000000 > k( 5) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1250000 > k( 6) = ( 1.1250000 0.1250000 0.6250000), wk = 0.0000000 > k( 7) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1250000 > k( 8) = ( 1.1250000 0.1250000 0.8750000), wk = 0.0000000 > k( 9) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 > k( 10) = ( 1.1250000 0.3750000 0.3750000), wk = 0.0000000 > k( 11) = ( 0.1250000 0.3750000 0.6250000), wk = 0.1250000 > k( 12) = ( 1.1250000 0.3750000 0.6250000), wk = 0.0000000 > k( 13) = ( 0.1250000 0.3750000 0.8750000), wk = 0.1250000 > k( 14) = ( 1.1250000 0.3750000 0.8750000), wk = 0.0000000 > k( 15) = ( 0.1250000 0.6250000 0.6250000), wk = 0.0625000 > k( 16) = ( 1.1250000 0.6250000 0.6250000), wk = 0.0000000 > k( 17) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 > k( 18) = ( 1.3750000 0.3750000 0.3750000), wk = 0.0000000 > k( 19) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1250000 > k( 20) = ( 1.3750000 0.3750000 0.6250000), wk = 0.0000000 > k( 21) = ( 0.3750000 0.1250000 0.1250000), wk = 0.0625000 > k( 22) = ( 1.3750000 0.1250000 0.1250000), wk = 0.0000000 > k( 23) = ( 0.6250000 0.1250000 0.1250000), wk = 0.0625000 > k( 24) = ( 1.6250000 0.1250000 0.1250000), wk = 0.0000000 > k( 25) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0625000 > k( 26) = ( 1.8750000 0.1250000 0.1250000), wk = 0.0000000 > k( 27) = ( 0.3750000 0.3750000 0.1250000), wk = 0.1250000 > k( 28) = ( 1.3750000 0.3750000 0.1250000), wk = 0.0000000 > k( 29) = ( 0.3750000 0.6250000 0.1250000), wk = 0.1250000 > k( 30) = ( 1.3750000 0.6250000 0.1250000), wk = 0.0000000 > k( 31) = ( 0.6250000 0.1250000 0.3750000), wk = 0.1250000 > k( 32) = ( 1.6250000 0.1250000 0.3750000), wk = 0.0000000 > k( 33) = ( 0.3750000 0.8750000 0.1250000), wk = 0.1250000 > k( 34) = ( 1.3750000 0.8750000 0.1250000), wk = 0.0000000 > k( 35) = ( 0.8750000 0.1250000 0.3750000), wk = 0.1250000 > k( 36) = ( 1.8750000 0.1250000 0.3750000), wk = 0.0000000 > k( 37) = ( 0.6250000 0.6250000 0.1250000), wk = 0.1250000 > k( 38) = ( 1.6250000 0.6250000 0.1250000), wk = 0.0000000 > k( 39) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0625000 > k( 40) = ( 1.6250000 0.3750000 0.3750000), wk = 0.0000000 > > PseudoPot. # 1 for Si read from file: > /home/bramha/espresso/pseudo/Si.pz-vbc.UPF > MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 > Pseudo is Norm-conserving, Zval = 4.0 > Generated by new atomic code, or converted to UPF format > Using radial grid of 431 points, 2 beta functions with: > l(1) = 0 > l(2) = 1 > > > Atomic displacements: > There are 3 irreducible representations > > Representation 1 2 modes - To be done > > Representation 2 2 modes - To be done > > Representation 3 2 modes - To be done > > > > Alpha used in Ewald sum = 0.7000 > PHONON : 2.32s CPU 2.43s WALL > > > > Representation # 1 modes # 1 2 > > Self-consistent Calculation > > On Fri, Jan 4, 2013 at 11:09 PM, Paolo Giannozzi <giannozz at democritos.it > >wrote: > > > > > On Dec 31, 2012, at 15:39 , Bramha Pandey wrote: > > > > > Same problem i am facing in latest svn v.5.0.2 (svn rev. 9735). > > > > funny: the latest revision is 9400 or so, are you 300 revisions ahead? > > > > > Please Show me the ray of hope to tackle with this problem > > > > not sure it is a ray of hope or not, but it works for me. > > > > P. > > --- > > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > Thanks and Regards > Bramha Prasad Pandey > Indian School of Mines(ISM) > Dhanbad, INDIA. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://pwscf.org/pipermail/pw_forum/attachments/20130104/9a8f0e06/attachment.html > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > End of Pw_forum Digest, Vol 67, Issue 6 > *************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130110/74318a23/attachment-0001.html
