[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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