[Pw_forum] Pw_forum Digest, Vol 67, Issue 6
Kopinjol Baishya
kopinjol at gmail.com
Thu Jan 10 09:22:23 CET 2013
> 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:
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> 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.
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