[Pw_forum] Error in routine davcio (10)
yelena
yelena at ipb.ac.rs
Thu Apr 10 11:29:57 CEST 2014
Hi!
Visit FAQ section on QE website
http://www.quantum-espresso.org/faq/frequent-errors-during-execution/#5.4
Best,
J.
On 10 Apr 2014 01:01, Pourya Ayria wrote:
> Dear All
>
> Hi,
>
> I prepared following input file for relaxation of twisted bi layer
> graphene. but I received following error(Error in routine davcio
> (10)). I
> appreciate you to help me.
>
>
>
> &control
> prefix='bitwr',
> calculation='relax',
> restart_mode='from_scratch',
> pseudo_dir = './pseudo/',
> outdir='./'
> tstress = .true.
> tprnfor = .true.
> etot_conv_thr=1.d-5
> forc_conv_thr=1.d-4
> /
> &system
> ibrav= 0,
> nat=76,
> ntyp= 1,
> occupations='smearing',
> smearing='methfessel-paxton',
> degauss =0.02
> ecutwfc = 60,
> ecutrho = 540,
>
> /
> &electrons
>
> conv_thr = 1.0d-8,
> mixing_mode = 'plain',
> mixing_beta = 0.7,
>
> /
>
> &ions
> /
> &cell
> /
> ATOMIC_SPECIES
> C 12.0107 C.pz-van_ak.UPF
>
> CELL_PARAMETERS {bohr}
>
> 20.4090502799630 2.35663413460825 0.0000000
> 8.16362011198522 18.8530730768660 0.0000000
> 0.00000000000000 0.00000000000000 35.000000
>
> ATOMIC_POSITIONS {bohr}
>
> C 0.00000000000000 0.00000000000000 0.00000000000000
> C 2.72120670399507 4.71326826940702 0.00000000000000
> C 4.08181005599261 2.35663413375865 0.00000000000000
> C 6.80301675998768 2.35663413375865 0.00000000000000
> C 4.08181005599261 7.06990240316567 0.00000000000000
> C 6.80301675998768 7.06990240316567 0.00000000000000
> C 8.16362011198522 4.71326826940702 0.00000000000000
> C 10.8848268159803 4.71326826940702 0.00000000000000
> C 12.2454301679778 2.35663413375865 0.00000000000000
> C 14.9666368719729 2.35663413375865 0.00000000000000
> C 6.80301675998768 11.7831706725727 0.00000000000000
> C 8.16362011198522 9.42653653881405 0.00000000000000
> C 10.8848268159803 9.42653653881405 0.00000000000000
> C 12.2454301679778 7.06990240316567 0.00000000000000
> C 14.9666368719729 7.06990240316567 0.00000000000000
> C 16.3272402239704 4.71326826940702 0.00000000000000
> C 19.0484469279655 4.71326826940702 0.00000000000000
> C 8.16362011198522 14.1398048082211 0.00000000000000
> C 10.8848268159803 14.1398048082211 0.00000000000000
> C 12.2454301679778 11.7831706725727 0.00000000000000
> C 14.9666368719729 11.7831706725727 0.00000000000000
> C 16.3272402239704 9.42653653881405 0.00000000000000
> C 19.0484469279655 9.42653653881405 0.00000000000000
> C 20.4090502799630 7.06990240316567 0.00000000000000
> C 10.8848268159803 18.8530730776281 0.00000000000000
> C 12.2454301679778 16.4964389419797 0.00000000000000
> C 14.9666368719729 16.4964389419797 0.00000000000000
> C 16.3272402239704 14.1398048082211 0.00000000000000
> C 19.0484469279655 14.1398048082211 0.00000000000000
> C 20.4090502799630 11.7831706725727 0.00000000000000
> C 23.1302569839581 11.7831706725727 0.00000000000000
> C 16.3272402239704 18.8530730776281 0.00000000000000
> C 19.0484469279655 18.8530730776281 0.00000000000000
> C 20.4090502799630 16.4964389419797 0.00000000000000
> C 23.1302569839581 16.4964389419797 0.00000000000000
> C 24.4908603359556 14.1398048082211 0.00000000000000
> C 24.4908603359556 18.8530730776281 0.00000000000000
> C 27.2120670399507 18.8530730776281 0.00000000000000
> C 0.00000000000000 0.00000000000000 6.33054915151050
> C 2.64959550396181 0.620166787294232 6.33054915151050
> C 3.43731303514703 3.22486804982076 6.33054915151050
> C 6.08691042883572 3.84503483711499 6.33054915151050
> C 7.94878840161232 1.86050036188270 6.33054915151050
> C 10.5983839055741 2.48066714917693 6.33054915151050
> C 5.01274998724434 8.43426868514694 6.33054915151050
> C 6.87462796002094 6.44973609964152 6.33054915151050
> C 9.52422346398275 7.06990288693575 6.33054915151050
> C 11.3861014367593 5.08536841170346 6.33054915151050
> C 14.0356969407212 5.70553519899769 6.33054915151050
> C 15.8975768032246 3.72100072376539 6.33054915151050
> C 18.5471723071864 4.34116751105963 6.33054915151050
> C 5.80046751842956 11.0389699476735 6.33054915151050
> C 8.45006302239137 11.6591367349677 6.33054915151050
> C 10.3119409951680 9.67460414946228 6.33054915151050
> C 12.9615364991298 10.2947709367565 6.33054915151050
> C 14.8234163616333 8.31023646152422 6.33054915151050
> C 17.4730118655951 8.93040324881845 6.33054915151050
> C 19.3348917280985 6.94586877358615 6.33054915151050
> C 21.9844777834260 7.56603556088039 6.33054915151050
> C 7.37590258080000 16.2483724727265 6.33054915151050
> C 9.23778055357659 14.2638379974942 6.33054915151050
> C 11.8873760575384 14.8840047847885 6.33054915151050
> C 13.7492540303150 12.8994703095562 6.33054915151050
> C 16.3988514240037 13.5196370968504 6.33054915151050
> C 18.2607293967803 11.5351045113450 6.33054915151050
> C 20.9103192315615 12.1552712986392 6.33054915151050
> C 22.7722104324262 10.1707368234069 6.33054915151050
> C 12.6750935887236 17.4887060473150 6.33054915151050
> C 15.3246909824123 18.1088728346092 6.33054915151050
> C 17.1865689551889 16.1243383593769 6.33054915151050
> C 19.8361606796970 16.7445051466712 6.33054915151050
> C 21.6980518805617 14.7599725611657 6.33054915151050
> C 24.3476379358891 15.3801393484600 6.33054915151050
> C 20.6238744314284 19.3492158578321 6.33054915151050
> C 23.2734793840246 19.9693675273113 6.33054915151050
> C 25.1353516876206 17.9848387212596 6.33054915151050
>
> K_POINTS automatic
> 8 8 2 0 0 0
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~`
>
>
> Program PWSCF v.5.0.2 (svn rev. 9656) starts on 9Apr2014 at
> 21:41:12
>
> 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
>
> G-vector sticks info
> --------------------
> sticks: dense smooth PW G-vecs: dense smooth
> PW
> Sum 15685 6985 1867 2710471 803225
> 110531
> bravais-lattice index = 0
> lattice parameter (alat) = 20.5447 a.u.
> unit-cell volume = 12793.7128 (a.u.)^3
> number of atoms/cell = 76
> number of atomic types = 1
> number of electrons = 304.00
> number of Kohn-Sham states= 182
> kinetic-energy cutoff = 60.0000 Ry
> charge density cutoff = 540.0000 Ry
> convergence threshold = 1.0E-08
> mixing beta = 0.7000
> number of iterations used = 8 plain mixing
> Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
> EXX-fraction = 0.00
> nstep = 50
>
>
> celldm(1)= 20.544660 celldm(2)= 0.000000 celldm(3)=
> 0.000000
> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)=
> 0.000000
>
> crystal axes: (cart. coord. in units of alat)
> a(1) = ( 0.993399 0.114708 0.000000 )
> a(2) = ( 0.397360 0.917663 0.000000 )
> a(3) = ( 0.000000 0.000000 1.703606 )
>
> reciprocal axes: (cart. coord. in units 2 pi/alat)
> b(1) = ( 1.059626 -0.458831 0.000000 )
> b(2) = ( -0.132453 1.147079 0.000000 )
> b(3) = ( 0.000000 0.000000 0.586990 )
>
>
> PseudoPot. # 1 for C read from file:
> ./pseudo/C.pz-van_ak.UPF
> MD5 check sum: d40b4001ce20bbb1180eafeb54b8064c
> Pseudo is Ultrasoft, Zval = 4.0
> Generated by new atomic code, or converted to UPF format
> Using radial grid of 721 points, 4 beta functions with:
> l(1) = 0
> l(2) = 0
> l(3) = 1
> l(4) = 1
> Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800
> 0.800
> atomic species valence mass pseudopotential
> C 4.00 12.01070 C ( 1.00)
>
> 3 Sym. Ops. (no inversion) found
>
>
>
> Cartesian axes
>
> site n. atom positions (alat units)
> 1 C tau( 1) = ( 0.0000000 0.0000000
> 0.0000000 )
> 2 C tau( 2) = ( 0.1324532 0.2294157
> 0.0000000 )
> 3 C tau( 3) = ( 0.1986799 0.1147079
> 0.0000000 )
> 4 C tau( 4) = ( 0.3311331 0.1147079
> 0.0000000 )
> 5 C tau( 5) = ( 0.1986799 0.3441236
> 0.0000000 )
> 6 C tau( 6) = ( 0.3311331 0.3441236
> 0.0000000 )
> 7 C tau( 7) = ( 0.3973597 0.2294157
> 0.0000000 )
> 8 C tau( 8) = ( 0.5298129 0.2294157
> 0.0000000 )
> 9 C tau( 9) = ( 0.5960396 0.1147079
> 0.0000000 )
> 10 C tau( 10) = ( 0.7284928 0.1147079
> 0.0000000 )
> 11 C tau( 11) = ( 0.3311331 0.5735393
> 0.0000000 )
> 12 C tau( 12) = ( 0.3973597 0.4588315
> 0.0000000 )
> 13 C tau( 13) = ( 0.5298129 0.4588315
> 0.0000000 )
> ....
>
> Largest allocated arrays est. size (Mb) dimensions
> Kohn-Sham Wavefunctions 279.05 Mb ( 100482, 182)
> NL pseudopotentials 932.21 Mb ( 100482, 608)
> Each V/rho on FFT grid 105.47 Mb (6912000)
> Each G-vector array 20.68 Mb (2710471)
> G-vector shells 20.68 Mb (2710471)
> Largest temporary arrays est. size (Mb) dimensions
> Auxiliary wavefunctions 1116.19 Mb ( 100482, 728)
> Each subspace H/S matrix 8.09 Mb ( 728, 728)
> Each <psi_i|beta_j> matrix 1.69 Mb ( 608, 182)
> Arrays for rho mixing 843.75 Mb (6912000, 8)
>
> Initial potential from superposition of free atoms
> Check: negative starting charge= -0.000837
>
> starting charge 303.99740, renormalised to 304.00000
>
>
>
>
> Initial potential from superposition of free atoms
> Check: negative starting charge= -0.000837
>
> starting charge 303.99740, renormalised to 304.00000
>
> negative rho (up, down): 0.837E-03 0.000E+00
> Starting wfc are 304 randomized atomic wfcs
>
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Error in routine davcio (10):
> error while writing to file
>
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> st
>
>
>
>
> Best Regard
> Pourya Ayria
> PhD student Tohoku University
>
>
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