[Pw_forum] Getting error

Manu Hegde mhegde at uwaterloo.ca
Sun Dec 15 03:14:38 CET 2013


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     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>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
>
>
>
>
>  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  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    4.473605000    1  1  1
>    Ga     10.823951000    0.000000000    1.156404000    1  1  1
>    Ga     10.823951000    3.037100000    1.156404000    1  1  1
>    Ga      6.111060000    1.518550000    4.473605000    1  1  1
>    Ga      4.716951000    1.518550000    1.156404000    1  1  1
>    Ga      1.501940000    1.518550000    1.767823000    1  1  1
>    Ga      9.326071000    1.518550000    3.862186000    1  1  1
>    Ga      7.608939000    0.000000000    1.767823000    1  0  1
>    Ga      7.608939000    3.037100000    1.767823000    1  1  1
>    Ga      3.219071000    0.000000000    3.862186000    1  0  1
>    Ga      3.219071000    3.037100000    3.862186000    1  1  1
>     O      1.857021000    0.000000000    0.618175000    1  0  1
>     O      1.857021000    3.037100000    0.618175000    1  1  1
>     O      8.970989000    0.000000000    5.011834000    1  0  1
>     O      8.970989000    3.037100000    5.011834000    1  1  1
>     O      7.964021000    1.518550000    0.618175000    1  1  1
>     O      2.863989000    1.518550000    5.011834000    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",
>      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
> > 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, fax +39-0432-558222
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
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>
>
>
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