[Pw_forum] slab with dispersion force and rgen error
Elliot Menkah
elliotsmenkah at yahoo.com
Sat Jul 30 20:08:51 CEST 2016
Hello Everyone,
I running a full optimization calculation with on the nickel 111 surface
slab and accounting for dispersion correction. When the job starts
running, i get the error below:
----------------------------------------------------------
Error in routine rgen (3):
too many r-vectors
-----------------------------------------------------------
Below is the content of my input file:
-----------------------------------------------------------
&CONTROL
title = 'Ni-111-2x2-Perfects' ,
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = './temp' ,
pseudo_dir = '/home/eliot/pseudo' ,
prefix = 'Ni-111-2x2-Perfect',
tstress = .true. ,
tprnfor = .true. ,
disk_io = 'low',
wf_collect = .true.
max_seconds = 85000,
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.8897259,
nat = 96,
ntyp = 1,
ecutwfc = 35,
ecutrho = 350,
occupations='smearing',
smearing='gaussian',
degauss=0.01,
nbnd=500,
nspin=2,
starting_magnetization(1)=0.5,
vdw_corr='grimme-d2'
london_s6 = 1.25
london_rcut = 12
/
&ELECTRONS
conv_thr = 1.0D-6,
mixing_beta = 0.1,
electron_maxstep = 1000,
/
&IONS
/
ATOMIC_SPECIES
Ni 58.6934 Ni.revpbe-n-rrkjus.UPF
ATOMIC_POSITIONS (alat)
Ni 1.2430410000 0.7176700000 0.0000000000
Ni 4.9722280000 2.8707170000 0.0000270000
Ni 3.7291870000 0.7176700000 0.0000000000
Ni 2.4861140000 2.8707370000 0.0000000000
Ni 1.2430410000 3.5883870000 2.0299030000
Ni 4.9722280000 5.7414340000 2.0299300000
......
......
Ni 11.1875290000 19.3773310000 10.1495150000
Ni 9.9444560000 21.5303980000 10.1495150000
K_POINTS automatic
3 3 1 0 0 0
CELL_PARAMETERS
+9.9444560978 +0.0000000000 +0.0000000000
+4.9722280490 +8.6121516076 +0.0000000000
-0.0000000000 +17.2243032150 +32.1794197754
-----------------------------------------------------------------------------------
When I checked for similar problems that have been addressed in this
forum, Paolo had mentioned that it was a problem regarding van der Walls
corrections like Grimme's DFT+D and also, the reporter should pay
attention to the number between brackets which is the number of
atom-atom distances smaller than an internally computed value and It
should be at most a few tens, not 31367. And also look at the outputs
for something weird, such as e.g. an exceptionally small unit cell.
As seen, the bracketed value is less than 10. I also checked the output
file and I didn't find anything regarding my unit unit cell being
exceptionally small.
Attached are the output and input files
What could be the problem with my system and how do I resolve it please?
Thank you,
Kind Regards,
Elliot.
--
Elliot S. Menkah, AMRSC
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry Lab.
Dept. of Chemistry
Kwame Nkrumah University of Sci. and Tech.
Kumasi
Ghana
Tel: +233 243-055-717
Alt Email: esmenkah at knust.edu.gh
elliotsmenkah at gmail.com
elliotsmenkah at hotmail.com
-------------- next part --------------
&CONTROL
title = 'Ni-111-2x2-Perfects' ,
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = './temp' ,
pseudo_dir = '/home/eliot/pseudo' ,
prefix = 'Ni-111-2x2-Perfect',
tstress = .true. ,
tprnfor = .true. ,
disk_io = 'low',
wf_collect = .true.
max_seconds = 85000,
/
&SYSTEM
ibrav = 0,
celldm(1) = 1.8897259,
nat = 96,
ntyp = 1,
ecutwfc = 35,
ecutrho = 350,
occupations='smearing',
smearing='gaussian',
degauss=0.01,
nbnd=500,
nspin=2,
starting_magnetization(1)=0.5,
vdw_corr='grimme-d2'
london_s6 = 1.25
london_rcut = 12
/
&ELECTRONS
conv_thr = 1.0D-6,
mixing_beta = 0.1,
electron_maxstep = 1000,
/
&IONS
/
ATOMIC_SPECIES
Ni 58.6934 Ni.revpbe-n-rrkjus.UPF
ATOMIC_POSITIONS (alat)
Ni 1.2430410000 0.7176700000 0.0000000000
Ni 4.9722280000 2.8707170000 0.0000270000
Ni 3.7291870000 0.7176700000 0.0000000000
Ni 2.4861140000 2.8707370000 0.0000000000
Ni 1.2430410000 3.5883870000 2.0299030000
Ni 4.9722280000 5.7414340000 2.0299300000
Ni 3.7291870000 3.5883870000 2.0299030000
Ni 2.4861140000 5.7414540000 2.0299030000
Ni 1.2430410000 6.4591040000 4.0598060000
Ni 4.9722280000 8.6121510000 4.0598330000
Ni 3.7291870000 6.4591040000 4.0598060000
Ni 2.4861140000 8.6121710000 4.0598060000
Ni 1.2430410000 9.3298210000 6.0897090000
Ni 4.9722280000 11.4828680000 6.0897360000
Ni 3.7291870000 9.3298210000 6.0897090000
Ni 2.4861140000 11.4828880000 6.0897090000
Ni 1.2430410000 12.2005380000 8.1196120000
Ni 4.9722280000 14.3535850000 8.1196390000
Ni 3.7291870000 12.2005380000 8.1196120000
Ni 2.4861140000 14.3536050000 8.1196120000
Ni 1.2430410000 15.0712550000 10.1495150000
Ni 4.9722280000 17.2243020000 10.1495420000
Ni 3.7291870000 15.0712550000 10.1495150000
Ni 2.4861140000 17.2243220000 10.1495150000
Ni 3.7291550000 5.0237460000 0.0000000000
Ni 7.4583420000 7.1767930000 0.0000270000
Ni 6.2153010000 5.0237460000 0.0000000000
Ni 4.9722280000 7.1768130000 0.0000000000
Ni 3.7291550000 7.8944630000 2.0299030000
Ni 7.4583420000 10.0475100000 2.0299300000
Ni 6.2153010000 7.8944630000 2.0299030000
Ni 4.9722280000 10.0475300000 2.0299030000
Ni 3.7291550000 10.7651800000 4.0598060000
Ni 7.4583420000 12.9182270000 4.0598330000
Ni 6.2153010000 10.7651800000 4.0598060000
Ni 4.9722280000 12.9182470000 4.0598060000
Ni 3.7291550000 13.6358970000 6.0897090000
Ni 7.4583420000 15.7889440000 6.0897360000
Ni 6.2153010000 13.6358970000 6.0897090000
Ni 4.9722280000 15.7889640000 6.0897090000
Ni 3.7291550000 16.5066140000 8.1196120000
Ni 7.4583420000 18.6596610000 8.1196390000
Ni 6.2153010000 16.5066140000 8.1196120000
Ni 4.9722280000 18.6596810000 8.1196120000
Ni 3.7291550000 19.3773310000 10.1495150000
Ni 7.4583420000 21.5303780000 10.1495420000
Ni 6.2153010000 19.3773310000 10.1495150000
Ni 4.9722280000 21.5303980000 10.1495150000
Ni 6.2152690000 0.7176700000 0.0000000000
Ni 9.9444560000 2.8707170000 0.0000270000
Ni 8.7014150000 0.7176700000 0.0000000000
Ni 7.4583420000 2.8707370000 0.0000000000
Ni 6.2152690000 3.5883870000 2.0299030000
Ni 9.9444560000 5.7414340000 2.0299300000
Ni 8.7014150000 3.5883870000 2.0299030000
Ni 7.4583420000 5.7414540000 2.0299030000
Ni 6.2152690000 6.4591040000 4.0598060000
Ni 9.9444560000 8.6121510000 4.0598330000
Ni 8.7014150000 6.4591040000 4.0598060000
Ni 7.4583420000 8.6121710000 4.0598060000
Ni 6.2152690000 9.3298210000 6.0897090000
Ni 9.9444560000 11.4828680000 6.0897360000
Ni 8.7014150000 9.3298210000 6.0897090000
Ni 7.4583420000 11.4828880000 6.0897090000
Ni 6.2152690000 12.2005380000 8.1196120000
Ni 9.9444560000 14.3535850000 8.1196390000
Ni 8.7014150000 12.2005380000 8.1196120000
Ni 7.4583420000 14.3536050000 8.1196120000
Ni 6.2152690000 15.0712550000 10.1495150000
Ni 9.9444560000 17.2243020000 10.1495420000
Ni 8.7014150000 15.0712550000 10.1495150000
Ni 7.4583420000 17.2243220000 10.1495150000
Ni 8.7013830000 5.0237460000 0.0000000000
Ni 12.4305700000 7.1767930000 0.0000270000
Ni 11.1875290000 5.0237460000 0.0000000000
Ni 9.9444560000 7.1768130000 0.0000000000
Ni 8.7013830000 7.8944630000 2.0299030000
Ni 12.4305700000 10.0475100000 2.0299300000
Ni 11.1875290000 7.8944630000 2.0299030000
Ni 9.9444560000 10.0475300000 2.0299030000
Ni 8.7013830000 10.7651800000 4.0598060000
Ni 12.4305700000 12.9182270000 4.0598330000
Ni 11.1875290000 10.7651800000 4.0598060000
Ni 9.9444560000 12.9182470000 4.0598060000
Ni 8.7013830000 13.6358970000 6.0897090000
Ni 12.4305700000 15.7889440000 6.0897360000
Ni 11.1875290000 13.6358970000 6.0897090000
Ni 9.9444560000 15.7889640000 6.0897090000
Ni 8.7013830000 16.5066140000 8.1196120000
Ni 12.4305700000 18.6596610000 8.1196390000
Ni 11.1875290000 16.5066140000 8.1196120000
Ni 9.9444560000 18.6596810000 8.1196120000
Ni 8.7013830000 19.3773310000 10.1495150000
Ni 12.4305700000 21.5303780000 10.1495420000
Ni 11.1875290000 19.3773310000 10.1495150000
Ni 9.9444560000 21.5303980000 10.1495150000
K_POINTS automatic
3 3 1 0 0 0
CELL_PARAMETERS
+9.9444560978 +0.0000000000 +0.0000000000
+4.9722280490 +8.6121516076 +0.0000000000
-0.0000000000 +17.2243032150 +32.1794197754
-------------- next part --------------
Program PWSCF v.5.1 starts on 26Jul2016 at 11: 0: 9
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
Parallel version (MPI), running on 60 processors
K-points division: npool = 3
R & G space division: proc/nbgrp/npool/nimage = 20
Reading input from ni-111-2x2-perfect.in
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
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
file Ni.revpbe-n-rrkjus.UPF: wavefunction(s) 3D renormalized
-------------------------------------
Parameters for Dispersion Correction:
-------------------------------------
atom VdW radius C_6
Ni 2.952 374.666
Subspace diagonalization in iterative solution of the eigenvalue problem:
scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs)
Found symmetry operation: I + ( 0.2500 0.2500 0.0000)
This is a supercell, fractional translations are disabled
warning: symmetry operation # 2 not compatible with FFT grid.
-1 0 0
0 -1 0
2 -4 1
warning: symmetry operation # 3 not compatible with FFT grid.
-1 0 0
-1 1 0
-2 4 -1
warning: symmetry operation # 5 not compatible with FFT grid.
0 1 0
-1 1 0
-1 -1 1
warning: symmetry operation # 6 not compatible with FFT grid.
1 -1 0
1 0 0
2 -1 1
warning: symmetry operation # 7 not compatible with FFT grid.
-1 1 0
-1 0 0
0 -3 1
warning: symmetry operation # 8 not compatible with FFT grid.
0 -1 0
1 -1 0
3 -3 1
warning: symmetry operation # 9 not compatible with FFT grid.
1 -1 0
0 -1 0
-2 1 -1
warning: symmetry operation # 10 not compatible with FFT grid.
0 1 0
1 0 0
1 1 -1
warning: symmetry operation # 11 not compatible with FFT grid.
0 -1 0
-1 0 0
-3 3 -1
warning: symmetry operation # 12 not compatible with FFT grid.
-1 1 0
0 1 0
0 3 -1
warning: symmetry operation # 14 not compatible with FFT grid.
1 0 0
0 1 0
-2 4 -1
warning: symmetry operation # 15 not compatible with FFT grid.
1 0 0
1 -1 0
2 -4 1
warning: symmetry operation # 17 not compatible with FFT grid.
0 -1 0
1 -1 0
1 1 -1
warning: symmetry operation # 18 not compatible with FFT grid.
-1 1 0
-1 0 0
-2 1 -1
warning: symmetry operation # 19 not compatible with FFT grid.
1 -1 0
1 0 0
0 3 -1
warning: symmetry operation # 20 not compatible with FFT grid.
0 1 0
-1 1 0
-3 3 -1
warning: symmetry operation # 21 not compatible with FFT grid.
-1 1 0
0 1 0
2 -1 1
warning: symmetry operation # 22 not compatible with FFT grid.
0 -1 0
-1 0 0
-1 -1 1
warning: symmetry operation # 23 not compatible with FFT grid.
0 1 0
1 0 0
3 -3 1
warning: symmetry operation # 24 not compatible with FFT grid.
1 -1 0
0 -1 0
0 -3 1
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 424 171 46 102786 25999 3670
Max 426 172 47 102795 26044 3683
Sum 8491 3427 925 2055825 520339 73535
Generating pointlists ...
new r_m : 0.4125 (alat units) 0.7795 (a.u.) for type 1
Title:
Ni-111-2x2-Perfects
bravais-lattice index = 0
lattice parameter (alat) = 1.8897 a.u.
unit-cell volume = 18598.0477 (a.u.)^3
number of atoms/cell = 96
number of atomic types = 1
number of electrons = 960.00
number of Kohn-Sham states= 500
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 350.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.1000
number of iterations used = 8 plain mixing
Exchange-correlation = REVPBE ( 1 4 4 4 0)
nstep = 50
celldm(1)= 1.889726 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) = ( 9.944456 0.000000 0.000000 )
a(2) = ( 4.972228 8.612152 0.000000 )
a(3) = ( 0.000000 17.224303 32.179420 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.100559 -0.058058 0.031076 )
b(2) = ( 0.000000 0.116115 -0.062152 )
b(3) = ( 0.000000 0.000000 0.031076 )
PseudoPot. # 1 for Ni read from file:
/home/eliot/pseudo/Ni.revpbe-n-rrkjus.UPF
MD5 check sum: 38152279f6773807caa24b4d46840233
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1195 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ni 10.00 58.69340 Ni( 1.00)
Starting magnetic structure
atomic species magnetization
Ni 0.500
2 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 1.2430410 0.7176700 0.0000000 )
2 Ni tau( 2) = ( 4.9722280 2.8707170 0.0000270 )
3 Ni tau( 3) = ( 3.7291870 0.7176700 0.0000000 )
4 Ni tau( 4) = ( 2.4861140 2.8707370 0.0000000 )
5 Ni tau( 5) = ( 1.2430410 3.5883870 2.0299030 )
6 Ni tau( 6) = ( 4.9722280 5.7414340 2.0299300 )
7 Ni tau( 7) = ( 3.7291870 3.5883870 2.0299030 )
8 Ni tau( 8) = ( 2.4861140 5.7414540 2.0299030 )
9 Ni tau( 9) = ( 1.2430410 6.4591040 4.0598060 )
10 Ni tau( 10) = ( 4.9722280 8.6121510 4.0598330 )
11 Ni tau( 11) = ( 3.7291870 6.4591040 4.0598060 )
12 Ni tau( 12) = ( 2.4861140 8.6121710 4.0598060 )
13 Ni tau( 13) = ( 1.2430410 9.3298210 6.0897090 )
14 Ni tau( 14) = ( 4.9722280 11.4828680 6.0897360 )
15 Ni tau( 15) = ( 3.7291870 9.3298210 6.0897090 )
16 Ni tau( 16) = ( 2.4861140 11.4828880 6.0897090 )
17 Ni tau( 17) = ( 1.2430410 12.2005380 8.1196120 )
18 Ni tau( 18) = ( 4.9722280 14.3535850 8.1196390 )
19 Ni tau( 19) = ( 3.7291870 12.2005380 8.1196120 )
20 Ni tau( 20) = ( 2.4861140 14.3536050 8.1196120 )
21 Ni tau( 21) = ( 1.2430410 15.0712550 10.1495150 )
22 Ni tau( 22) = ( 4.9722280 17.2243020 10.1495420 )
23 Ni tau( 23) = ( 3.7291870 15.0712550 10.1495150 )
24 Ni tau( 24) = ( 2.4861140 17.2243220 10.1495150 )
25 Ni tau( 25) = ( 3.7291550 5.0237460 0.0000000 )
26 Ni tau( 26) = ( 7.4583420 7.1767930 0.0000270 )
27 Ni tau( 27) = ( 6.2153010 5.0237460 0.0000000 )
28 Ni tau( 28) = ( 4.9722280 7.1768130 0.0000000 )
29 Ni tau( 29) = ( 3.7291550 7.8944630 2.0299030 )
30 Ni tau( 30) = ( 7.4583420 10.0475100 2.0299300 )
31 Ni tau( 31) = ( 6.2153010 7.8944630 2.0299030 )
32 Ni tau( 32) = ( 4.9722280 10.0475300 2.0299030 )
33 Ni tau( 33) = ( 3.7291550 10.7651800 4.0598060 )
34 Ni tau( 34) = ( 7.4583420 12.9182270 4.0598330 )
35 Ni tau( 35) = ( 6.2153010 10.7651800 4.0598060 )
36 Ni tau( 36) = ( 4.9722280 12.9182470 4.0598060 )
37 Ni tau( 37) = ( 3.7291550 13.6358970 6.0897090 )
38 Ni tau( 38) = ( 7.4583420 15.7889440 6.0897360 )
39 Ni tau( 39) = ( 6.2153010 13.6358970 6.0897090 )
40 Ni tau( 40) = ( 4.9722280 15.7889640 6.0897090 )
41 Ni tau( 41) = ( 3.7291550 16.5066140 8.1196120 )
42 Ni tau( 42) = ( 7.4583420 18.6596610 8.1196390 )
43 Ni tau( 43) = ( 6.2153010 16.5066140 8.1196120 )
44 Ni tau( 44) = ( 4.9722280 18.6596810 8.1196120 )
45 Ni tau( 45) = ( 3.7291550 19.3773310 10.1495150 )
46 Ni tau( 46) = ( 7.4583420 21.5303780 10.1495420 )
47 Ni tau( 47) = ( 6.2153010 19.3773310 10.1495150 )
48 Ni tau( 48) = ( 4.9722280 21.5303980 10.1495150 )
49 Ni tau( 49) = ( 6.2152690 0.7176700 0.0000000 )
50 Ni tau( 50) = ( 9.9444560 2.8707170 0.0000270 )
51 Ni tau( 51) = ( 8.7014150 0.7176700 0.0000000 )
52 Ni tau( 52) = ( 7.4583420 2.8707370 0.0000000 )
53 Ni tau( 53) = ( 6.2152690 3.5883870 2.0299030 )
54 Ni tau( 54) = ( 9.9444560 5.7414340 2.0299300 )
55 Ni tau( 55) = ( 8.7014150 3.5883870 2.0299030 )
56 Ni tau( 56) = ( 7.4583420 5.7414540 2.0299030 )
57 Ni tau( 57) = ( 6.2152690 6.4591040 4.0598060 )
58 Ni tau( 58) = ( 9.9444560 8.6121510 4.0598330 )
59 Ni tau( 59) = ( 8.7014150 6.4591040 4.0598060 )
60 Ni tau( 60) = ( 7.4583420 8.6121710 4.0598060 )
61 Ni tau( 61) = ( 6.2152690 9.3298210 6.0897090 )
62 Ni tau( 62) = ( 9.9444560 11.4828680 6.0897360 )
63 Ni tau( 63) = ( 8.7014150 9.3298210 6.0897090 )
64 Ni tau( 64) = ( 7.4583420 11.4828880 6.0897090 )
65 Ni tau( 65) = ( 6.2152690 12.2005380 8.1196120 )
66 Ni tau( 66) = ( 9.9444560 14.3535850 8.1196390 )
67 Ni tau( 67) = ( 8.7014150 12.2005380 8.1196120 )
68 Ni tau( 68) = ( 7.4583420 14.3536050 8.1196120 )
69 Ni tau( 69) = ( 6.2152690 15.0712550 10.1495150 )
70 Ni tau( 70) = ( 9.9444560 17.2243020 10.1495420 )
71 Ni tau( 71) = ( 8.7014150 15.0712550 10.1495150 )
72 Ni tau( 72) = ( 7.4583420 17.2243220 10.1495150 )
73 Ni tau( 73) = ( 8.7013830 5.0237460 0.0000000 )
74 Ni tau( 74) = ( 12.4305700 7.1767930 0.0000270 )
75 Ni tau( 75) = ( 11.1875290 5.0237460 0.0000000 )
76 Ni tau( 76) = ( 9.9444560 7.1768130 0.0000000 )
77 Ni tau( 77) = ( 8.7013830 7.8944630 2.0299030 )
78 Ni tau( 78) = ( 12.4305700 10.0475100 2.0299300 )
79 Ni tau( 79) = ( 11.1875290 7.8944630 2.0299030 )
80 Ni tau( 80) = ( 9.9444560 10.0475300 2.0299030 )
81 Ni tau( 81) = ( 8.7013830 10.7651800 4.0598060 )
82 Ni tau( 82) = ( 12.4305700 12.9182270 4.0598330 )
83 Ni tau( 83) = ( 11.1875290 10.7651800 4.0598060 )
84 Ni tau( 84) = ( 9.9444560 12.9182470 4.0598060 )
85 Ni tau( 85) = ( 8.7013830 13.6358970 6.0897090 )
86 Ni tau( 86) = ( 12.4305700 15.7889440 6.0897360 )
87 Ni tau( 87) = ( 11.1875290 13.6358970 6.0897090 )
88 Ni tau( 88) = ( 9.9444560 15.7889640 6.0897090 )
89 Ni tau( 89) = ( 8.7013830 16.5066140 8.1196120 )
90 Ni tau( 90) = ( 12.4305700 18.6596610 8.1196390 )
91 Ni tau( 91) = ( 11.1875290 16.5066140 8.1196120 )
92 Ni tau( 92) = ( 9.9444560 18.6596810 8.1196120 )
93 Ni tau( 93) = ( 8.7013830 19.3773310 10.1495150 )
94 Ni tau( 94) = ( 12.4305700 21.5303780 10.1495420 )
95 Ni tau( 95) = ( 11.1875290 19.3773310 10.1495150 )
96 Ni tau( 96) = ( 9.9444560 21.5303980 10.1495150 )
number of k points= 12 gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k( 2) = ( 0.0000000 0.0387050 -0.0207172), wk = 0.1111111
k( 3) = ( 0.0335195 -0.0580575 0.0310758), wk = 0.2222222
k( 4) = ( 0.0000000 0.0387050 0.0207172), wk = 0.1111111
k( 5) = ( -0.0335195 0.0193525 -0.0207172), wk = 0.2222222
k( 6) = ( -0.0335195 -0.0193525 -0.0207172), wk = 0.2222222
k( 7) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1111111
k( 8) = ( 0.0000000 0.0387050 -0.0207172), wk = 0.1111111
k( 9) = ( 0.0335195 -0.0580575 0.0310758), wk = 0.2222222
k( 10) = ( 0.0000000 0.0387050 0.0207172), wk = 0.1111111
k( 11) = ( -0.0335195 0.0193525 -0.0207172), wk = 0.2222222
k( 12) = ( -0.0335195 -0.0193525 -0.0207172), wk = 0.2222222
Dense grid: 2055825 G-vectors FFT dimensions: ( 120, 120, 432)
Smooth grid: 520339 G-vectors FFT dimensions: ( 72, 72, 270)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 25.25 Mb ( 3309, 500)
NL pseudopotentials 87.25 Mb ( 3309, 1728)
Each V/rho on FFT grid 9.67 Mb ( 316800, 2)
Each G-vector array 0.78 Mb ( 102795)
G-vector shells 0.31 Mb ( 41141)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 100.98 Mb ( 3309, 2000)
Each subspace H/S matrix 6.77 Mb ( 666, 666)
Each <psi_i|beta_j> matrix 13.18 Mb ( 1728, 500)
Arrays for rho mixing 38.67 Mb ( 316800, 8)
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.001957
Check: negative starting charge=(component2): -0.000652
starting charge 959.97238, renormalised to 960.00000
negative rho (up, down): 1.957E-03 6.522E-04
Starting wfc are 864 randomized atomic wfcs
total cpu time spent up to now is 173.0 secs
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