[Pw_forum] Error in routine davcio (10)
Pourya Ayria
pourya at flex.phys.tohoku.ac.jp
Thu Apr 10 01:31:59 CEST 2014
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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