[Pw_forum] Getting error

stefano de gironcoli degironc at sissa.it
Sun Dec 15 07:32:36 CET 2013


dear  (please your name here....)

    namelist &inputpp no longer valid: please use &projwfc instead

stefano


On 12/15/2013 05:02 AM, Manu Hegde wrote:
> Sorry for troubling again. I found the solution for my previous 
> problem> It was bad pseudo potential!. Now I am trying to run 
> Projwfc.in. But I am getting following error!
>
>  Program PROJWFC v.5.0.2 (svn rev. 9392) starts on 14Dec2013 at 22:54:14
>
>      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
> *** namelist &inputpp no longer valid: please use &projwfc instead
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine do_projwfc (5010):
>      reading projwfc namelist
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
>
> On Sat, Dec 14, 2013 at 9:14 PM, Manu Hegde <mhegde at uwaterloo.ca 
> <mailto:mhegde at uwaterloo.ca>> wrote:
>
>     Thanks for pointing my serious mistake!. Now I am getting this
>     message, I am completely new to QE. Please let me know If i am
>     doing some serious mistake!.
>
>
>          Program PWSCF v.5.0.2 (svn rev. 9392) starts on 14Dec2013 at
>     21: 7:31
>
>          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
>
>          Current dimensions of program PWSCF are:
>          Max number of different atomic species (ntypx) = 10
>          Max number of k-points (npk) =  40000
>          Max angular momentum in pseudopotentials (lmaxx) =  3
>          Waiting for input...
>          Reading input from standard input
>                    file Ga.pbe-mt_fhi.UPF: wavefunction(s)  4d 4f
>     renormalized
>                    file O.pz-rrkjus.UPF: wavefunction(s)  2S renormalized
>
>          gamma-point specific algorithms are used
>
>          G-vector sticks info
>          --------------------
>          sticks:   dense  smooth     PW G-vecs:    dense   smooth      PW
>          Sum        2083    2083    519             9795     9795    1227
>          Tot        1042    1042    260
>
>
>
>          bravais-lattice index     =  -12
>          lattice parameter (alat)  =  23.1114  a.u.
>          unit-cell volume          = 205.5299 (a.u.)^3
>          number of atoms/cell      =   30
>          number of atomic types    =    2
>          number of electrons       = 144.00
>          number of Kohn-Sham states=  200
>          kinetic-energy cutoff     =  50.0000  Ry
>          charge density cutoff     = 200.0000  Ry
>          convergence threshold     =  1.0E-06
>          mixing beta               = 0.7000
>          number of iterations used =    8  plain     mixing
>          Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 4 3 4 0)
>          EXX-fraction              =  0.00
>
>      celldm(1)=  23.111351  celldm(2)=   0.248569  celldm(3)=   0.474816
>          celldm(4)=   0.000000  celldm(5)=  -0.990000  celldm(6)=  
>     0.000000
>
>          crystal axes: (cart. coord. in units of alat)
>        a(1) = (   1.000000   0.000000   0.000000 )
>                    a(2) = (   0.000000 0.248569   0.000000 )
>                    a(3) = (  -0.470068 0.000000   0.066981 )
>
>          reciprocal axes: (cart. coord. in units 2 pi/alat)
>                    b(1) = (  1.000000 -0.000000  7.017924 )
>                    b(2) = (  0.000000  4.023026 -0.000000 )
>                    b(3) = (  0.000000  0.000000 14.929597 )
>
>
>          PseudoPot. # 1 for Ga read from file:
>      /host/qexpress/espresso-5.0.2/pseudo/Ga.pbe-mt_fhi.UPF
>          MD5 check sum: d2addd91d8bcf9a88adfbbdfd2637de8
>          Pseudo is Norm-conserving, Zval =  3.0
>          Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
>          Using radial grid of  529 points,  3 beta functions with:
>                     l(1) =   1
>                     l(2) =   2
>                     l(3) =   3
>
>          PseudoPot. # 2 for O  read from file:
>      /host/qexpress/espresso-5.0.2/pseudo/O.pz-rrkjus.UPF
>          MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
>          Pseudo is Ultrasoft, Zval =  6.0
>          Generated by new atomic code, or converted to UPF format
>          Using radial grid of 1269 points,  4 beta functions with:
>                     l(1) =   0
>                     l(2) =   0
>         l(3) =   1
>                     l(4) =   1
>          Q(r) pseudized with 0 coefficients
>
>
>          atomic species   valence    mass   pseudopotential
>             Ga             3.00 31.00000 <tel:31.00000> Ga( 1.00)
>             O            6.00     8.00000     O ( 1.00)
>
>          No symmetry found
>
>
>
>        Cartesian axes
>
>          site n.     atom  positions (alat units)
>              1           Ga  tau(   1) = ( 0.0003320   0.0000000  
>     0.3657895  )
>              2           Ga  tau(   2) = ( 0.0003320   0.2483320  
>     0.3657895  )
>              3           Ga  tau(   3) = ( 0.8850328   0.0000000  
>     0.0945547  )
>              4           Ga  tau(   4) = ( 0.8850328   0.2483320  
>     0.0945547  )
>              5           Ga  tau(   5) = ( 0.4996778   0.1241660  
>     0.3657895  )
>              6           Ga  tau(   6) = ( 0.3856869   0.1241660  
>     0.0945547  )
>              7           Ga  tau(   7) = ( 0.1228078   0.1241660  
>     0.1445481  )
>              8           Ga  tau(   8) = ( 0.7625569   0.1241660  
>     0.3157961  )
>              9           Ga  tau(   9) = ( 0.6221536   0.0000000  
>     0.1445481  )
>             10           Ga  tau(  10) = ( 0.6221536   0.2483320  
>     0.1445481  )
>             11           Ga  tau(  11) = ( 0.2632110   0.0000000  
>     0.3157961  )
>             12           Ga  tau(  12) = ( 0.2632110   0.2483320  
>     0.3157961  )
>             13           O   tau(  13) = ( 0.1518415   0.0000000  
>     0.0505458  )
>             14           O   tau(  14) = ( 0.1518415   0.2483320  
>     0.0505458  )
>             15           O   tau(  15) = ( 0.7335232   0.0000000  
>     0.4097984  )
>             16           O   tau(  16) = ( 0.7335232   0.2483320  
>     0.4097984  )
>             17           O   tau(  17) = ( 0.6511873   0.1241660  
>     0.0505458  )
>             18           O   tau(  18) = ( 0.2341774   0.1241660  
>     0.4097984  )
>             19           O   tau(  19) = ( 0.1092475   0.0000000  
>     0.2592658  )
>             20           O   tau(  20) = ( 0.1092475   0.2483320  
>     0.2592658  )
>             21           O   tau(  21) = ( 0.7761172   0.0000000  
>     0.2010783  )
>             22           O   tau(  22) = ( 0.7761172   0.2483320  
>     0.2010783  )
>             23           O   tau(  23) = ( 0.6085934   0.1241660  
>     0.2592658  )
>             24           O   tau(  24) = ( 0.2767714   0.1241660  
>     0.2010783  )
>             25           O   tau(  25) = ( 0.9656173   0.1241660  
>     0.1181243  )
>             26           O   tau(  26) = (  -0.0802525   0.1241660  
>     0.3422199  )
>             27           O   tau(  27) = ( 0.4662714   0.0000000  
>     0.1181243  )
>             28           O   tau(  28) = ( 0.4662714   0.2483320  
>     0.1181243  )
>             29           O   tau(  29) = ( 0.4190934   0.0000000  
>     0.3422199  )
>             30           O   tau(  30) = ( 0.4190934   0.2483320  
>     0.3422199  )
>
>          number of k points=     1
>                cart. coord. in units 2pi/alat
>             k(    1) = (   0.0000000 0.0000000   0.0000000), wk =  
>     2.0000000
>
>          Dense  grid:     4898 G-vectors FFT dimensions: ( 108,  25,  50)
>
>          Largest allocated arrays     est. size (Mb)     dimensions
>             Kohn-Sham Wavefunctions 1.87 Mb     (    614,  200)
>             NL pseudopotentials 3.04 Mb     (    614,  324)
>             Each V/rho on FFT grid  2.06 Mb     ( 135000)
>             Each G-vector array 0.04 Mb     (   4898)
>             G-vector shells 0.02 Mb     (   2598)
>          Largest temporary arrays     est. size (Mb)     dimensions
>             Auxiliary wavefunctions 3.75 Mb     (    614,  800)
>             Each subspace H/S matrix  4.88 Mb     ( 800, 800)
>             Each <psi_i|beta_j> matrix      0.49 Mb     (    324,  200)
>             Arrays for rho mixing  16.48 Mb     ( 135000,   8)
>
>          Initial potential from superposition of free atoms
>
>          starting charge  143.97340, renormalised to  144.00000
>          Starting wfc are  264 randomized atomic wfcs
>
>      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>          Error in routine rdiaghg (465):
>          S matrix not positive definite
>      %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>          stopping ...
>
>
>
>     On Sat, Dec 14, 2013 at 11:46 AM, Giovanni Pizzi
>     <giovanni.pizzi at epfl.ch <mailto:giovanni.pizzi at epfl.ch>> wrote:
>
>         Dear Manu Hedge,
>         from a first inspection to your input file:
>         - as the name of the variable and the documentation say,
>         cosAB, cosAC and cosBC are the cosines of the angles and not
>         the angle in degrees, and as such must be a number between -1
>         and 1
>         - do you really need to specify nr1, nr2, nr3, nr1s, nr2s, nr3s?
>
>         Best,
>         Giovanni
>
>         -- 
>         Giovanni Pizzi
>         Post-doctoral Research Scientist
>         EPFL STI IMX THEOS
>         MXC 340 (Bâtiment MXC)
>         Station 12
>         CH-1015 Lausanne (Switzerland)
>         Phone: +41 21 69 31124 <tel:%2B41%2021%2069%2031124>
>
>
>
>
>         On 14 Dec 2013, at 17:13, Manu Hegde wrote:
>
>>         Sorry about giving less informaton. Here is my input file for
>>         monoclinic gallium oxide supercell. Gallium is in both Td and
>>         Oh coordinates and Oxygen is in three asymmetric position.
>>
>>          &CONTROL
>>          calculation = 'scf' ,
>>               outdir = '/home/owner/' ,
>>           pseudo_dir = '/host/qexpress/espresso-5.0.2/pseudo/' ,
>>               prefix = 'galium' ,
>>          /
>>          &SYSTEM
>>                ibrav = -12,
>>                    A = 12.23 ,
>>                    B = 3.040 ,
>>                    C = 5.807 ,
>>                cosAB = 90 ,
>>                cosAC = 103.7 ,
>>                cosBC = 90 ,
>>                  nat = 30,
>>                 ntyp = 2,
>>              ecutwfc = 50 ,
>>              ecutrho = 200 ,
>>                nosym = .true. ,
>>            nosym_evc = .true. ,
>>                noinv = .true. ,
>>             no_t_rev = .true. ,
>>         force_symmorphic = .true. ,
>>         use_all_frac = .true. ,
>>                 nbnd = 200,
>>           tot_charge = 0.000000,
>>         exxdiv_treatment = 'gygi-baldereschi' ,
>>                  nr1 = 21 ,
>>                  nr2 = 17 ,
>>                  nr3 = 26 ,
>>                 nr1s = 13 ,
>>                 nr2s = 14 ,
>>                 nr3s = 11 ,
>>          /
>>          &ELECTRONS
>>          /
>>         ATOMIC_SPECIES
>>            Ga 31.00000 <tel:31.00000>  Ga.pbe-mt_fhi.UPF
>>             O    8.00000  O.pz-rrkjus.UPF
>>         ATOMIC_POSITIONS angstrom
>>            Ga  0.004060000    0.000000000    4.473605000    1  0  1
>>            Ga  0.004060000 3.037100000 <tel:3.037100000>  
>>          4.473605000    1  1  1
>>            Ga 10.823951000    0.000000000    1.156404000    1  1  1
>>            Ga 10.823951000 3.037100000 <tel:3.037100000>  
>>          1.156404000    1  1  1
>>            Ga  6.111060000    1.518550000    4
>>         <tel:518550000%20%C2%A0%20%C2%A04>.473605000    1  1  1
>>            Ga      4.716951000    1
>>         <tel:716951000%20%C2%A0%20%C2%A01>.518550000    1
>>         <tel:518550000%20%C2%A0%20%C2%A01>.156404000    1  1  1
>>            Ga      1.501940000    1
>>         <tel:501940000%20%C2%A0%20%C2%A01>.518550000    1
>>         <tel:518550000%20%C2%A0%20%C2%A01>.767823000    1  1  1
>>            Ga  9.326071000    1.518550000    3
>>         <tel:518550000%20%C2%A0%20%C2%A03>.862186000    1  1  1
>>            Ga      7.608939000    0
>>         <tel:608939000%20%C2%A0%20%C2%A00>.000000000  1.767823000  
>>          1  0  1
>>            Ga      7.608939000    3
>>         <tel:608939000%20%C2%A0%20%C2%A03>.037100000  1.767823000  
>>          1  1  1
>>            Ga 3.219071000 <tel:3.219071000>    0.000000000
>>         3.862186000 <tel:3.862186000>    1  0  1
>>            Ga 3.219071000 <tel:3.219071000> 3.037100000
>>         <tel:3.037100000> 3.862186000 <tel:3.862186000>    1  1  1
>>             O  1.857021000    0.000000000    0.618175000    1  0  1
>>             O  1.857021000 3.037100000 <tel:3.037100000>  
>>          0.618175000    1  1  1
>>             O      8.970989000    0
>>         <tel:970989000%20%C2%A0%20%C2%A00>.000000000  5.011834000  
>>          1  0  1
>>             O      8.970989000    3
>>         <tel:970989000%20%C2%A0%20%C2%A03>.037100000  5.011834000  
>>          1  1  1
>>             O  7.964021000    1.518550000    0
>>         <tel:518550000%20%C2%A0%20%C2%A00>.618175000    1  1  1
>>             O      2.863989000    1
>>         <tel:863989000%20%C2%A0%20%C2%A01>.518550000    5
>>         <tel:518550000%20%C2%A0%20%C2%A05>.011834000    1  1  1
>>             O  1.336097000    0.000000000    3.170821000    1  0  1
>>             O  1.336097000    3.037100000    3.170821000    1  1  1
>>             O  9.491913000    0.000000000    2.459188000    1  0  1
>>             O  9.491913000    3.037100000    2.459188000    1  1  1
>>             O  7.443097000    1.518550000    3.170821000    1  1  1
>>             O  3.384914000    1.518550000    2.459188000    1  1  1
>>             O 11.809499000    1.518550000    1.444660000    1  1  1
>>             O -0.981488000    1.518550000    4.185349000    1  1  1
>>             O  5.702499000    0.000000000    1.444660000    1  0  1
>>             O  5.702499000    3.037100000    1.444660000    1  1  1
>>             O  5.125512000    0.000000000    4.185349000    1  0  1
>>             O  5.125512000    3.037100000    4.185349000    1  1  1
>>         K_POINTS automatic
>>           2 2 2   1 1 1
>>
>>
>>         Here is my output error
>>
>>              Program PWSCF v.5.0.2 (svn rev. 9392) starts on
>>         12Dec2013 at 21:26:31
>>
>>              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
>>         <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
>>
>>              Current dimensions of program PWSCF are:
>>              Max number of different atomic species (ntypx) = 10
>>              Max number of k-points (npk) =  40000
>>              Max angular momentum in pseudopotentials (lmaxx) =  3
>>              Waiting for input...
>>              Reading input from standard input
>>                        file Ga.pbe-mt_fhi.UPF: wavefunction(s)  4d 4f
>>         renormalized
>>                        file O.pz-rrkjus.UPF: wavefunction(s)  2S
>>         renormalized
>>
>>              Atomic positions and unit cell read from directory:
>>         /home/owner/galium.save/
>>              Nothing found: using input atomic positions and unit cell
>>
>>
>>            Info: using nr1, nr2, nr3 values from input
>>
>>            Info: using nr1s, nr2s, nr3s values from input
>>
>>          %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>              Error in routine set_sym_bl (1):
>>              some problem with symmetries
>>          %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>>              stopping ...
>>
>>
>>
>>         On Sat, Dec 14, 2013 at 3:54 AM, Paolo Giannozzi
>>         <paolo.giannozzi at uniud.it <mailto:paolo.giannozzi at uniud.it>>
>>         wrote:
>>
>>             On Fri, 2013-12-13 at 12:10 -0500, Manu Hegde wrote:
>>             > Hello,
>>             >
>>             > I am just trying to run pw.x on PWgui, I am
>>             successfully inserted all
>>             > the parameters, but when I run the program it is saying
>>             ' Error in
>>             > routine set sym_bl (1): some problem with symmetries'.
>>             Can any one
>>             > please help me in fixing it.
>>
>>             see here:
>>             http://qe-forge.org/pipermail/pw_forum/2013-February/101018.html
>>             and if this is not your case, go into the fortran code
>>             and figure
>>             out why the code finds more than 24 symmetry operations.
>>             Since you
>>             did not provide any of the needed info (an input file,
>>             code version,
>>             tests etc: you didn't read the posting guidelines, did
>>             you?) you
>>             do not deserve more help than this
>>
>>             P.
>>
>>             --
>>             Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>>             Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>             Phone +39-0432-558216 <tel:%2B39-0432-558216>, fax
>>             +39-0432-558222 <tel:%2B39-0432-558222>
>>
>>             _______________________________________________
>>             Pw_forum mailing list
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>>
>>
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>
>
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