[Pw_forum] Getting error
Manu Hegde
mhegde at uwaterloo.ca
Sun Dec 15 05:02:21 CET 2013
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*** namelist &inputpp no longer valid: please use &projwfc instead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
>>
>>
>>
>>
>> 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
>>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
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>>
>>
>>
>> _______________________________________________
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>>
>
>
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