[Pw_forum] Getting error
Manu Hegde
mhegde at uwaterloo.ca
Sun Dec 15 23:04:22 CET 2013
Thaks for your help. Now I am getting error while using the band.x, I have
seen the previous thread, I tried it but still it is showing the same
error!. Could anyone please help me to solve this problem!
Program BANDS v.5.0.2 (svn rev. 9392) starts on 15Dec2013 at 16:35:28
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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine bands (1):
gamma_only case not implemented
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
On Sun, Dec 15, 2013 at 1:32 AM, stefano de gironcoli <degironc at sissa.it>wrote:
> 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 namelist &inputpp no longer valid: please use &projwfc instead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 *** namelist &inputpp no longer valid: please use &projwfc instead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> 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 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 <%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 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<518550000%20%C2%A0%20%C2%A04>.473605000
>>> 1 1 1
>>> Ga 4.716951000 1 <716951000%20%C2%A0%20%C2%A01>.518550000
>>> 1 <518550000%20%C2%A0%20%C2%A01>.156404000 1 1 1
>>> Ga 1.501940000 1 <501940000%20%C2%A0%20%C2%A01>.518550000
>>> 1 <518550000%20%C2%A0%20%C2%A01>.767823000 1 1 1
>>> Ga 9.326071000 1.518550000 3<518550000%20%C2%A0%20%C2%A03>.862186000
>>> 1 1 1
>>> Ga 7.608939000 0 <608939000%20%C2%A0%20%C2%A00>.000000000
>>> 1.767823000 1 0 1
>>> Ga 7.608939000 3 <608939000%20%C2%A0%20%C2%A03>.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 <970989000%20%C2%A0%20%C2%A00>.000000000
>>> 5.011834000 1 0 1
>>> O 8.970989000 3 <970989000%20%C2%A0%20%C2%A03>.037100000
>>> 5.011834000 1 1 1
>>> O 7.964021000 1.518550000 0<518550000%20%C2%A0%20%C2%A00>.618175000
>>> 1 1 1
>>> O 2.863989000 1 <863989000%20%C2%A0%20%C2%A01>.518550000
>>> 5 <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",
>>> 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
>>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>>
>>> _______________________________________________
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>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>
>
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