Hello, I have been running a hybrid functional calculation and have been encountering problems when the dexx becomes negative.I have tried to deal with this in a heavy handed manner by just setting the diverging term to zero making use of the settings
exxdiv_treatment='none'
x_gamma_extrapolation=.false.
which I thought would ensure that I would not receive this error as the
divergence would just be set to zero. However, despite making use of these
options, the 'dexx is negative' error recurs
I am attaching the input and output files for this calculation.
Any help is much appreciated, thanks,
Daniel Dumett Torres
University of Illinois at Urbana Champaign
Graduate Student
Jain Research Group
input.in
Description: input.in
TACC: Starting up job 7279940
TACC: Setting up parallel environment for MVAPICH2+mpispawn.
TACC: Starting parallel tasks...
Program PWSCF v.5.4.0 starts on 5Jul2016 at 16:11:29
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 48 processors
R & G space division: proc/nbgrp/npool/nimage = 48
Waiting for input...
Reading input from standard input
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
Atomic positions and unit cell read from directory:
./HgSe_wz_scf_spinorb.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
EXX: setup a grid of 144 q-points centered on each k-point
(k+q)-points:
0.0000000 0.0000000 0.0000000 1 1
0.0000000 0.0000000 0.1479847 2 1
0.0000000 0.0000000 -0.2959693 3 1
0.0000000 0.0000000 -0.1479847 2 -1
0.0000000 0.1871185 0.0000000 4 1
0.0000000 0.1871185 0.1479847 5 1
0.0000000 0.1871185 -0.2959693 6 1
0.0000000 0.1871185 -0.1479847 5 -2
0.0000000 0.3742371 0.0000000 7 1
0.0000000 0.3742371 0.1479847 8 1
0.0000000 0.3742371 -0.2959693 9 1
0.0000000 0.3742371 -0.1479847 8 -2
0.0000000 -0.5613556 0.0000000 10 1
0.0000000 -0.5613556 0.1479847 11 1
0.0000000 -0.5613556 -0.2959693 12 1
0.0000000 0.5613556 -0.1479847 11 -1
0.0000000 -0.3742371 0.0000000 7 -1
0.0000000 -0.3742371 0.1479847 8 2
0.0000000 -0.3742371 0.2959693 9 -1
0.0000000 -0.3742371 -0.1479847 8 -1
0.0000000 -0.1871185 0.0000000 4 -1
0.0000000 -0.1871185 0.1479847 5 2
0.0000000 -0.1871185 0.2959693 6 -1
0.0000000 -0.1871185 -0.1479847 5 -1
0.1620494 0.0935593 0.0000000 4 3
0.1620494 0.0935593 0.1479847 5 3
0.1620494 0.0935593 -0.2959693 6 3
0.1620494 0.0935593 -0.1479847 5 -6
0.1620494 0.2806778 0.0000000 13 1
0.1620494 0.2806778 0.1479847 14 1
0.1620494 0.2806778 -0.2959693 15 1
0.1620494 0.2806778 -0.1479847 14 -2
0.1620494 0.4677964 0.0000000 16 1
0.1620494 0.4677964 0.1479847 17 1
0.1620494 0.4677964 -0.2959693 18 1
0.1620494 0.4677964 -0.1479847 17 -2
0.1620494 -0.4677964 0.0000000 16 7
0.1620494 -0.4677964 0.1479847 17 7
0.1620494 -0.4677964 -0.2959693 18 7
0.1620494 -0.4677964 -0.1479847 17 -8
0.1620494 -0.2806778 0.0000000 13 -4
0.1620494 -0.2806778 0.1479847 14 5
0.1620494 -0.2806778 0.2959693 15 -4
0.1620494 -0.2806778 -0.1479847 14 -4
0.1620494 -0.0935593 0.0000000 4 -4
0.1620494 -0.0935593 0.1479847 5 5
0.1620494 -0.0935593 0.2959693 6 -4
0.1620494 -0.0935593 -0.1479847 5 -4
0.3240988 0.1871185 0.0000000 7 3
0.3240988 0.1871185 0.1479847 8 3
0.3240988 0.1871185 -0.2959693 9 3
0.3240988 0.1871185 -0.1479847 8 -6
0.3240988 0.3742371 0.0000000 16 9
0.3240988 0.3742371 0.1479847 17 9
0.3240988 0.3742371 -0.2959693 18 9
0.3240988 0.3742371 -0.1479847 17 -12
0.3240988 0.5613556 0.0000000 19 1
0.3240988 0.5613556 0.1479847 20 1
0.3240988 0.5613556 -0.2959693 21 1
0.3240988 0.5613556 -0.1479847 20 -2
0.3240988 -0.3742371 0.0000000 16 -4
0.3240988 -0.3742371 0.1479847 17 5
0.3240988 -0.3742371 0.2959693 18 -4
0.3240988 -0.3742371 -0.1479847 17 -4
0.3240988 -0.1871185 0.0000000 7 -4
0.3240988 -0.1871185 0.1479847 8 5
0.3240988 -0.1871185 0.2959693 9 -4
0.3240988 -0.1871185 -0.1479847 8 -4
0.3240988 0.0000000 0.0000000 13 3
0.3240988 0.0000000 0.1479847 14 3
0.3240988 0.0000000 -0.2959693 15 3
0.3240988 0.0000000 -0.1479847 14 -6
-0.4861482 -0.2806778 0.0000000 10 3
-0.4861482 -0.2806778 0.1479847 11 3
-0.4861482 -0.2806778 -0.2959693 12 3
0.4861482 0.2806778 -0.1479847 11 -3
-0.4861482 -0.0935593 0.0000000 16 -3
-0.4861482 -0.0935593 0.1479847 17 6
-0.4861482 -0.0935593 0.2959693 18 -3
-0.4861482 -0.0935593 -0.1479847 17 -3
-0.4861482 0.0935593 0.0000000 16 10
-0.4861482 0.0935593 0.1479847 17 10
-0.4861482 0.0935593 -0.2959693 18 10
-0.4861482 0.0935593 -0.1479847 17 -11
0.4861482 -0.2806778 0.0000000 10 4
0.4861482 -0.2806778 0.1479847 11 4
0.4861482 -0.2806778 -0.2959693 12 4
-0.4861482 0.2806778 -0.1479847 11 -4
0.4861482 -0.0935593 0.0000000 16 -10
0.4861482 -0.0935593 0.1479847 17 11
0.4861482 -0.0935593 0.2959693 18 -10
0.4861482 -0.0935593 -0.1479847 17 -10
0.4861482 0.0935593 0.0000000 16 3
0.4861482 0.0935593 0.1479847 17 3
0.4861482 0.0935593 -0.2959693 18 3
0.4861482 0.0935593 -0.1479847 17 -6
-0.3240988 -0.1871185 0.0000000 7 -3
-0.3240988 -0.1871185 0.1479847 8 6
-0.3240988 -0.1871185 0.2959693 9 -3
-0.3240988 -0.1871185 -0.1479847 8 -3
-0.3240988 -0.0000000 0.0000000 13 -3
-0.3240988 -0.0000000 0.1479847 14 6
-0.3240988 -0.0000000 0.2959693 15 -3
-0.3240988 -0.0000000 -0.1479847 14 -3
-0.3240988 0.1871185 0.0000000 7 4
-0.3240988 0.1871185 0.1479847 8 4
-0.3240988 0.1871185 -0.2959693 9 4
-0.3240988 0.1871185 -0.1479847 8 -5
-0.3240988 0.3742371 0.0000000 16 4
-0.3240988 0.3742371 0.1479847 17 4
-0.3240988 0.3742371 -0.2959693 18 4
-0.3240988 0.3742371 -0.1479847 17 -5
-0.3240988 -0.5613556 0.0000000 19 -1
-0.3240988 -0.5613556 0.1479847 20 2
-0.3240988 -0.5613556 0.2959693 21 -1
-0.3240988 -0.5613556 -0.1479847 20 -1
-0.3240988 -0.3742371 0.0000000 16 -9
-0.3240988 -0.3742371 0.1479847 17 12
-0.3240988 -0.3742371 0.2959693 18 -9
-0.3240988 -0.3742371 -0.1479847 17 -9
-0.1620494 -0.0935593 0.0000000 4 -3
-0.1620494 -0.0935593 0.1479847 5 6
-0.1620494 -0.0935593 0.2959693 6 -3
-0.1620494 -0.0935593 -0.1479847 5 -3
-0.1620494 0.0935593 0.0000000 4 4
-0.1620494 0.0935593 0.1479847 5 4
-0.1620494 0.0935593 -0.2959693 6 4
-0.1620494 0.0935593 -0.1479847 5 -5
-0.1620494 0.2806778 0.0000000 13 4
-0.1620494 0.2806778 0.1479847 14 4
-0.1620494 0.2806778 -0.2959693 15 4
-0.1620494 0.2806778 -0.1479847 14 -5
-0.1620494 0.4677964 0.0000000 16 -7
-0.1620494 0.4677964 0.1479847 17 8
-0.1620494 0.4677964 0.2959693 18 -7
-0.1620494 0.4677964 -0.1479847 17 -7
-0.1620494 -0.4677964 0.0000000 16 -1
-0.1620494 -0.4677964 0.1479847 17 2
-0.1620494 -0.4677964 0.2959693 18 -1
-0.1620494 -0.4677964 -0.1479847 17 -1
-0.1620494 -0.2806778 0.0000000 13 -1
-0.1620494 -0.2806778 0.1479847 14 2
-0.1620494 -0.2806778 0.2959693 15 -1
-0.1620494 -0.2806778 -0.1479847 14 -1
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 11 2330 2330 337
Max 41 41 12 2340 2340 347
Sum 1921 1921 535 112119 112119 16457
bravais-lattice index = 0
lattice parameter (alat) = 8.1258 a.u.
unit-cell volume = 830.3441 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 2
number of electrons = 52.00
number of Kohn-Sham states= 54
kinetic-energy cutoff = 100.0000 Ry
charge density cutoff = 400.0000 Ry
cutoff for Fock operator = 400.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Non magnetic calculation with spin-orbit
celldm(1)= 8.125820 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) = ( 1.028493 0.000000 0.000000 )
a(2) = ( -0.514246 0.890701 0.000000 )
a(3) = ( 0.000000 0.000000 1.689364 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.972296 0.561356 0.000000 )
b(2) = ( 0.000000 1.122711 0.000000 )
b(3) = ( 0.000000 0.000000 0.591939 )
PseudoPot. # 1 for Hg read from file:
/home1/00421/ccguser/espresso/pseudo/Hg_ONCVr_PBE-1.0.UPF
MD5 check sum: 4f6322f49b7e86ad4ffdf7ca45e98a7f
Pseudo is Norm-conserving, Zval = 20.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1246 points, 14 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
l(11) = 3
l(12) = 3
l(13) = 3
l(14) = 3
PseudoPot. # 2 for Se read from file:
/home1/00421/ccguser/espresso/pseudo/Se.pbe-hgh.UPF
MD5 check sum: a812865db1ed48c7d994420a0cbeb5fd
Pseudo is Norm-conserving, Zval = 6.0
Generated in analytical, separable form
Using radial grid of 1211 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 2
atomic species valence mass pseudopotential
Hg 20.00 200.59000 Hg( 1.00)
Se 6.00 78.97100 Se( 1.00)
12 Sym. Ops. (no inversion) found ( 6 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Se tau( 1) = ( 0.0000000 0.0000000 0.0009525 )
2 Hg tau( 2) = ( 0.5142469 0.2969000 1.4772413 )
3 Se tau( 3) = ( 0.5142469 0.2969000 0.8456346 )
4 Hg tau( 4) = ( 0.0000000 0.0000000 0.6325592 )
number of k points= 21 Marzari-Vanderbilt smearing, width (Ry)= 0.0019
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444
k( 2) = ( 0.0000000 0.0000000 0.1479847), wk = 0.0138889
k( 3) = ( 0.0000000 0.0000000 -0.2959693), wk = 0.0069444
k( 4) = ( 0.0000000 0.1871185 0.0000000), wk = 0.0416667
k( 5) = ( 0.0000000 0.1871185 0.1479847), wk = 0.0833333
k( 6) = ( 0.0000000 0.1871185 -0.2959693), wk = 0.0416667
k( 7) = ( 0.0000000 0.3742371 0.0000000), wk = 0.0416667
k( 8) = ( 0.0000000 0.3742371 0.1479847), wk = 0.0833333
k( 9) = ( 0.0000000 0.3742371 -0.2959693), wk = 0.0416667
k( 10) = ( 0.0000000 -0.5613556 0.0000000), wk = 0.0208333
k( 11) = ( 0.0000000 -0.5613556 0.1479847), wk = 0.0416667
k( 12) = ( 0.0000000 -0.5613556 -0.2959693), wk = 0.0208333
k( 13) = ( 0.1620494 0.2806778 0.0000000), wk = 0.0416667
k( 14) = ( 0.1620494 0.2806778 0.1479847), wk = 0.0833333
k( 15) = ( 0.1620494 0.2806778 -0.2959693), wk = 0.0416667
k( 16) = ( 0.1620494 0.4677964 0.0000000), wk = 0.0833333
k( 17) = ( 0.1620494 0.4677964 0.1479847), wk = 0.1666667
k( 18) = ( 0.1620494 0.4677964 -0.2959693), wk = 0.0833333
k( 19) = ( 0.3240988 0.5613556 0.0000000), wk = 0.0138889
k( 20) = ( 0.3240988 0.5613556 0.1479847), wk = 0.0277778
k( 21) = ( 0.3240988 0.5613556 -0.2959693), wk = 0.0138889
Dense grid: 112119 G-vectors FFT dimensions: ( 54, 54, 90)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.49 Mb ( 600, 54)
NL pseudopotentials 0.70 Mb ( 300, 152)
Each V/rho on FFT grid 0.09 Mb ( 5832)
Each G-vector array 0.02 Mb ( 2340)
G-vector shells 0.01 Mb ( 1109)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.98 Mb ( 600, 216)
Each subspace H/S matrix 0.04 Mb ( 54, 54)
Each <psi_i|beta_j> matrix 0.25 Mb ( 152, 2, 54)
Arrays for rho mixing 0.71 Mb ( 5832, 8)
The initial density is read from file :
./HgSe_wz_scf_spinorb.save/charge-density.dat
Starting wfc from file
Calculation (EXX) restarted from iteration # 2
total cpu time spent up to now is 61.0 secs
per-process dynamical memory: 1495.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 100.00 Ry beta=0.70
Calculation restarted from kpoint # 19
Davidson diagonalization with overlap
ethr = 4.91E-08, avg # of iterations = 4.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.94E-08, avg # of iterations = 1.0
total cpu time spent up to now is 24034.1 secs
iteration # 2 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.95E-08, avg # of iterations = 2.0
total cpu time spent up to now is 49953.7 secs
iteration # 3 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.66E-09, avg # of iterations = 2.0
total cpu time spent up to now is 75986.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 14017 PWs) bands (ev):
-112.7717-112.7716-112.7714-112.7713 -73.2570 -73.2568 -73.2543 -73.2541
-54.7571 -54.7568 -54.7552 -54.7547 -54.7452 -54.7449 -54.7427 -54.7424
-7.7167 -7.7164 -7.2806 -7.2796 -2.2318 -2.2283 -2.2075 -2.2053
-2.1614 -2.1583 -1.7838 -1.7796 -0.7107 -0.7070 -0.5305 -0.5287
-0.2912 -0.2888 -0.2808 -0.2801 -0.0523 -0.0514 0.2056 0.2080
0.9135 0.9140 5.3224 5.3398 5.3519 5.3601 5.7585 5.7632
6.2077 6.2187 6.2728 6.2907 6.3868 6.4134
k = 0.0000 0.0000 0.1480 ( 13994 PWs) bands (ev):
-112.7717-112.7716-112.7714-112.7713 -73.2569 -73.2568 -73.2542 -73.2541
-54.7569 -54.7567 -54.7551 -54.7546 -54.7452 -54.7449 -54.7427 -54.7423
-7.6567 -7.6563 -7.3447 -7.3439 -2.2208 -2.2175 -2.1735 -2.1717
-2.1691 -2.1662 -1.8845 -1.8816 -0.6914 -0.6871 -0.5478 -0.5469
-0.2830 -0.2806 -0.2462 -0.2453 -0.1033 -0.0988 -0.0833 -0.0822
1.7069 1.7100 4.4444 4.4557 5.4510 5.4688 5.4797 5.4895
6.0983 6.1053 6.1470 6.1895 7.4740 7.5053
k = 0.0000 0.0000-0.2960 ( 13988 PWs) bands (ev):
-112.7716-112.7715-112.7713-112.7712 -73.2555 -73.2553 -73.2528 -73.2527
-54.7546 -54.7543 -54.7530 -54.7524 -54.7441 -54.7437 -54.7416 -54.7412
-7.5000 -7.4993 -7.4949 -7.4943 -2.1862 -2.1859 -2.1830 -2.1827
-2.0407 -2.0401 -2.0388 -2.0374 -0.6143 -0.6132 -0.6099 -0.6084
-0.2357 -0.2342 -0.2320 -0.2300 -0.1473 -0.1471 -0.1450 -0.1447
3.0554 3.0612 3.1446 3.1537 5.7857 5.7924 5.7999 5.8029
5.8177 5.8261 5.8374 5.8447 8.1240 8.1449
k = 0.0000 0.1871 0.0000 ( 14031 PWs) bands (ev):
-112.7715-112.7714-112.7712-112.7711 -73.2549 -73.2546 -73.2522 -73.2521
-54.7557 -54.7554 -54.7540 -54.7537 -54.7413 -54.7410 -54.7387 -54.7384
-7.6001 -7.5999 -7.2244 -7.2158 -2.2203 -2.1734 -2.1551 -2.1254
-2.0918 -2.0809 -1.8682 -1.6614 -0.6492 -0.6411 -0.4790 -0.4306
-0.2753 -0.2648 -0.2575 -0.2199 -0.0501 -0.0476 0.1737 0.2816
1.0422 1.0863 4.1270 4.1974 4.2989 4.4812 5.0343 5.0577
5.9184 6.0473 6.0648 6.1159 7.7103 7.7878
k = 0.0000 0.1871 0.1480 ( 14035 PWs) bands (ev):
-112.7716-112.7715-112.7712-112.7711 -73.2551 -73.2550 -73.2525 -73.2524
-54.7556 -54.7556 -54.7540 -54.7537 -54.7420 -54.7417 -54.7394 -54.7391
-7.5497 -7.5483 -7.2787 -7.2715 -2.2001 -2.1686 -2.1323 -2.1183
-2.0967 -2.0924 -1.9457 -1.7780 -0.6330 -0.6284 -0.4934 -0.4656
-0.2865 -0.2423 -0.2366 -0.2160 -0.1516 -0.0976 -0.0255 0.0401
1.7238 1.7289 3.6851 3.7136 4.3574 4.5745 5.1531 5.1714
5.6123 5.6814 5.8922 5.9197 8.2890 8.3612
k = 0.0000 0.1871-0.2960 ( 14054 PWs) bands (ev):
-112.7715-112.7714-112.7711-112.7710 -73.2539 -73.2536 -73.2512 -73.2511
-54.7544 -54.7541 -54.7527 -54.7525 -54.7404 -54.7399 -54.7377 -54.7374
-7.4147 -7.4101 -7.4045 -7.4004 -2.1388 -2.1348 -2.1311 -2.1268
-2.0518 -2.0418 -1.9656 -1.9564 -0.5564 -0.5519 -0.5483 -0.5436
-0.2668 -0.2577 -0.2039 -0.1915 -0.1223 -0.1139 -0.0928 -0.0834
2.7546 2.8024 2.8552 2.9053 4.9110 4.9440 5.1360 5.1618
5.5331 5.5536 5.5614 5.5850 8.9355 8.9688
k = 0.0000 0.3742 0.0000 ( 14041 PWs) bands (ev):
-112.7708-112.7707-112.7705-112.7704 -73.2472 -73.2470 -73.2445 -73.2444
-54.7503 -54.7500 -54.7488 -54.7487 -54.7284 -54.7280 -54.7255 -54.7252
-7.3420 -7.3403 -7.1005 -7.0900 -2.1538 -2.0959 -2.0032 -1.9175
-1.9034 -1.8739 -1.8183 -1.5225 -0.5071 -0.4799 -0.3315 -0.2579
-0.1581 -0.1436 -0.1117 -0.0392 0.0489 0.0529 0.2721 0.4373
1.1997 1.2627 2.6981 2.7586 3.3526 3.5590 4.5404 4.5668
5.3201 5.5435 5.6763 5.7311 8.7400 8.7999
k = 0.0000 0.3742 0.1480 ( 14031 PWs) bands (ev):
-112.7710-112.7709-112.7706-112.7705 -73.2489 -73.2489 -73.2463 -73.2462
-54.7511 -54.7508 -54.7495 -54.7495 -54.7317 -54.7315 -54.7289 -54.7286
-7.3172 -7.3171 -7.1425 -7.1342 -2.1452 -2.0921 -2.0328 -1.9790
-1.9057 -1.8770 -1.8414 -1.6281 -0.4968 -0.4904 -0.3632 -0.3147
-0.1799 -0.1704 -0.1302 -0.0563 -0.0092 0.0274 0.1393 0.2559
1.4609 1.4852 2.4025 2.4359 3.6933 3.8923 4.6548 4.6811
5.2662 5.3396 5.4713 5.5172 8.7742 8.7793
k = 0.0000 0.3742-0.2960 ( 14026 PWs) bands (ev):
-112.7706-112.7705-112.7703-112.7702 -73.2457 -73.2455 -73.2431 -73.2429
-54.7483 -54.7478 -54.7468 -54.7466 -54.7269 -54.7263 -54.7238 -54.7236
-7.2162 -7.2116 -7.2050 -7.2008 -2.0624 -2.0489 -2.0434 -2.0259
-1.8364 -1.8231 -1.7803 -1.7602 -0.4206 -0.4073 -0.4000 -0.3864
-0.1363 -0.1263 -0.0826 -0.0761 0.0489 0.0637 0.1071 0.1181
1.9891 1.9953 2.0195 2.0254 4.6313 4.6903 4.7641 4.8102
5.1144 5.1323 5.1405 5.1610 9.1999 9.2129
k = 0.0000-0.5614 0.0000 ( 14014 PWs) bands (ev):
-112.7700-112.7699-112.7697-112.7696 -73.2394 -73.2392 -73.2365 -73.2363
-54.7449 -54.7446 -54.7436 -54.7434 -54.7149 -54.7145 -54.7116 -54.7112
-7.1693 -7.1685 -7.0243 -7.0235 -2.0722 -2.0676 -1.8757 -1.8751
-1.7642 -1.7604 -1.5235 -1.5040 -0.4215 -0.4160 -0.1628 -0.1544
-0.0699 -0.0692 0.0682 0.0732 0.2554 0.2800 0.3949 0.4386
1.3138 1.3187 1.9632 1.9697 3.4559 3.4648 4.3774 4.3847
5.0338 5.0411 5.5720 5.5752 9.0588 9.0638
k = 0.0000-0.5614 0.1480 ( 14028 PWs) bands (ev):
-112.7704-112.7703-112.7701-112.7700 -73.2433 -73.2432 -73.2405 -73.2404
-54.7472 -54.7468 -54.7457 -54.7456 -54.7221 -54.7218 -54.7189 -54.7186
-7.1750 -7.1746 -7.0695 -7.0687 -2.0782 -2.0732 -1.9538 -1.9464
-1.7599 -1.7539 -1.5966 -1.5806 -0.4319 -0.4265 -0.2629 -0.2578
-0.0901 -0.0872 0.0332 0.0397 0.2358 0.2580 0.3544 0.3916
1.2204 1.2245 1.6979 1.7016 3.8735 3.8900 4.4853 4.4949
5.0917 5.1000 5.3306 5.3344 8.8441 8.8470
k = 0.0000-0.5614-0.2960 ( 14024 PWs) bands (ev):
-112.7696-112.7695-112.7693-112.7692 -73.2370 -73.2368 -73.2341 -73.2340
-54.7417 -54.7412 -54.7404 -54.7401 -54.7123 -54.7118 -54.7088 -54.7086
-7.0853 -7.0851 -7.0788 -7.0784 -1.9940 -1.9897 -1.9774 -1.9728
-1.6447 -1.6382 -1.6258 -1.6201 -0.3337 -0.3288 -0.3189 -0.3144
0.0140 0.0181 0.0231 0.0252 0.3495 0.3558 0.3668 0.3712
1.4338 1.4351 1.4408 1.4420 4.7644 4.7791 4.7975 4.8146
5.0045 5.0173 5.0213 5.0355 9.0418 9.0435
k = 0.1620 0.2807 0.0000 ( 14007 PWs) bands (ev):
-112.7712-112.7711-112.7709-112.7708 -73.2508 -73.2506 -73.2482 -73.2481
-54.7531 -54.7528 -54.7515 -54.7511 -54.7341 -54.7339 -54.7318 -54.7316
-7.4195 -7.4184 -7.1396 -7.1284 -2.1801 -2.1041 -2.0521 -2.0110
-1.9581 -1.9203 -1.8820 -1.5662 -0.5353 -0.5242 -0.3490 -0.3331
-0.2519 -0.1942 -0.1336 -0.1293 0.0022 0.0108 0.2293 0.3687
1.1774 1.2452 3.1276 3.1748 3.5500 3.7754 4.3706 4.3999
5.4882 5.5848 5.6299 5.7253 8.7207 8.8114
k = 0.1620 0.2807 0.1480 ( 14008 PWs) bands (ev):
-112.7713-112.7712-112.7710-112.7709 -73.2519 -73.2518 -73.2494 -73.2493
-54.7535 -54.7534 -54.7520 -54.7515 -54.7363 -54.7362 -54.7341 -54.7339
-7.3860 -7.3852 -7.1832 -7.1742 -2.1696 -2.0974 -2.0467 -2.0280
-1.9753 -1.9628 -1.9102 -1.6744 -0.5265 -0.5209 -0.3872 -0.3546
-0.2525 -0.2134 -0.1639 -0.1473 -0.0723 -0.0363 0.0813 0.1793
1.5932 1.6063 2.7871 2.7954 3.8334 4.0658 4.4825 4.5029
5.2901 5.3579 5.4812 5.4981 8.9491 8.9557
k = 0.1620 0.2807-0.2960 ( 14042 PWs) bands (ev):
-112.7711-112.7710-112.7708-112.7707 -73.2497 -73.2494 -73.2471 -73.2470
-54.7519 -54.7514 -54.7504 -54.7498 -54.7327 -54.7324 -54.7304 -54.7303
-7.2781 -7.2727 -7.2657 -7.2613 -2.0982 -2.0915 -2.0241 -2.0202
-1.9616 -1.9603 -1.8275 -1.8191 -0.4518 -0.4486 -0.4221 -0.4166
-0.2250 -0.2163 -0.1275 -0.1183 -0.0643 -0.0515 0.0614 0.0661
2.2418 2.2575 2.3099 2.3254 4.6426 4.6794 4.8133 4.8150
4.9528 4.9774 5.1280 5.1308 9.4787 9.4959
k = 0.1620 0.4678 0.0000 ( 14005 PWs) bands (ev):
-112.7705-112.7704-112.7701-112.7700 -73.2437 -73.2435 -73.2411 -73.2409
-54.7469 -54.7467 -54.7455 -54.7453 -54.7229 -54.7226 -54.7208 -54.7205
-7.1942 -7.1910 -7.0587 -7.0502 -2.1008 -2.0544 -1.9269 -1.8851
-1.8689 -1.7308 -1.6816 -1.4874 -0.4262 -0.3998 -0.2378 -0.1395
-0.1186 -0.0561 -0.0112 0.0601 0.0811 0.2211 0.3401 0.5036
1.2361 1.2449 2.0559 2.0950 3.4010 3.5334 3.8191 4.0534
4.8996 5.0376 5.1354 5.1474 9.5529 9.6013
k = 0.1620 0.4678 0.1480 ( 14025 PWs) bands (ev):
-112.7708-112.7707-112.7705-112.7703 -73.2467 -73.2467 -73.2442 -73.2441
-54.7490 -54.7488 -54.7474 -54.7471 -54.7283 -54.7281 -54.7262 -54.7260
-7.1926 -7.1911 -7.0935 -7.0873 -2.1060 -2.0607 -1.9652 -1.9410
-1.8697 -1.7717 -1.7097 -1.5683 -0.4233 -0.4029 -0.2948 -0.2201
-0.1522 -0.1027 -0.0455 0.0224 0.0742 0.1628 0.3072 0.4125
1.2296 1.2448 1.7933 1.8232 3.6683 3.7778 4.0817 4.3267
4.7786 4.8239 5.0801 5.1645 9.3540 9.4015
k = 0.1620 0.4678-0.2960 ( 14022 PWs) bands (ev):
-112.7702-112.7702-112.7699-112.7698 -73.2423 -73.2420 -73.2397 -73.2395
-54.7452 -54.7448 -54.7438 -54.7435 -54.7211 -54.7207 -54.7189 -54.7187
-7.1189 -7.1159 -7.1075 -7.1057 -2.0410 -2.0300 -1.9550 -1.9406
-1.7946 -1.7791 -1.6355 -1.6243 -0.3439 -0.3320 -0.2976 -0.2857
-0.1033 -0.0984 0.0072 0.0176 0.1594 0.1671 0.3509 0.3564
1.4860 1.4916 1.5496 1.5538 4.1924 4.2050 4.4503 4.4613
4.8876 4.9362 5.0310 5.0673 9.4669 9.4714
k = 0.3241 0.5614 0.0000 ( 14007 PWs) bands (ev):
-112.7695-112.7694-112.7692-112.7691 -73.2370 -73.2369 -73.2344 -73.2342
-54.7395 -54.7393 -54.7369 -54.7365 -54.7140 -54.7139 -54.7131 -54.7129
-7.0619 -7.0521 -7.0452 -7.0432 -2.0179 -2.0177 -1.8709 -1.8219
-1.8188 -1.7064 -1.4985 -1.4942 -0.3411 -0.3387 -0.1493 -0.0710
0.0031 0.0036 0.1182 0.1237 0.2707 0.2725 0.3551 0.4867
1.5646 1.5797 1.6139 1.6518 3.1821 3.1826 4.1699 4.4208
4.4216 4.5979 4.6992 4.7030 10.3803 10.3918
k = 0.3241 0.5614 0.1480 ( 13983 PWs) bands (ev):
-112.7702-112.7701-112.7699-112.7698 -73.2423 -73.2422 -73.2397 -73.2396
-54.7441 -54.7440 -54.7414 -54.7411 -54.7224 -54.7223 -54.7214 -54.7211
-7.0900 -7.0828 -7.0763 -7.0754 -2.0445 -2.0388 -1.8854 -1.8643
-1.8634 -1.7671 -1.5624 -1.5622 -0.3429 -0.3384 -0.2061 -0.1644
-0.0764 -0.0753 0.0742 0.0778 0.2369 0.2426 0.3683 0.4496
1.3903 1.3980 1.4255 1.4627 3.3153 3.3166 4.3797 4.3837
4.4992 4.6912 4.7046 4.8296 10.0427 10.1241
k = 0.3241 0.5614-0.2960 ( 13986 PWs) bands (ev):
-112.7692-112.7690-112.7688-112.7687 -73.2349 -73.2347 -73.2322 -73.2321
-54.7365 -54.7361 -54.7339 -54.7336 -54.7116 -54.7116 -54.7107 -54.7105
-7.0410 -7.0396 -7.0321 -7.0309 -1.9931 -1.9819 -1.8294 -1.8273
-1.7886 -1.7863 -1.5451 -1.5355 -0.2488 -0.2409 -0.1744 -0.1709
-0.0869 -0.0864 0.1150 0.1250 0.2978 0.2982 0.4884 0.4895
1.3597 1.3620 1.4019 1.4027 3.7601 3.7623 4.0327 4.0340
5.0885 5.0903 5.1190 5.1281 9.6649 9.6662
the Fermi energy is 6.3098 ev
convergence has been achieved in 3 iterations
total energy = -657.58482886 Ry
Harris-Foulkes estimate = -657.58482890 Ry
est. exchange err (dexx) = 0.00003688 Ry
- averaged Fock potential = 26.64818400 Ry
+ Fock energy = -13.32584553 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 85050.0 secs
per-process dynamical memory: 1505.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.66E-09, avg # of iterations = 3.1
total cpu time spent up to now is 111847.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 14017 PWs) bands (ev):
-112.7699-112.7698-112.7696-112.7695 -73.2569 -73.2566 -73.2541 -73.2539
-54.7572 -54.7569 -54.7553 -54.7548 -54.7454 -54.7451 -54.7429 -54.7425
-7.7165 -7.7163 -7.2804 -7.2795 -2.2320 -2.2285 -2.2076 -2.2055
-2.1616 -2.1585 -1.7840 -1.7798 -0.7113 -0.7075 -0.5310 -0.5293
-0.2916 -0.2891 -0.2812 -0.2804 -0.0527 -0.0518 0.2051 0.2076
0.9152 0.9155 5.3198 5.3373 5.3488 5.3565 5.7659 5.7708
6.2032 6.2140 6.2690 6.2855 6.3891 6.4140
k = 0.0000 0.0000 0.1480 ( 13994 PWs) bands (ev):
-112.7699-112.7698-112.7696-112.7695 -73.2567 -73.2566 -73.2540 -73.2539
-54.7570 -54.7568 -54.7552 -54.7547 -54.7453 -54.7450 -54.7428 -54.7425
-7.6564 -7.6561 -7.3446 -7.3438 -2.2210 -2.2177 -2.1737 -2.1719
-2.1693 -2.1664 -1.8847 -1.8818 -0.6920 -0.6876 -0.5485 -0.5475
-0.2834 -0.2810 -0.2466 -0.2457 -0.1036 -0.0990 -0.0837 -0.0826
1.7092 1.7120 4.4464 4.4568 5.4483 5.4665 5.4766 5.4856
6.0963 6.1034 6.1370 6.1756 7.4875 7.5152
k = 0.0000 0.0000-0.2960 ( 13988 PWs) bands (ev):
-112.7698-112.7697-112.7695-112.7694 -73.2553 -73.2552 -73.2526 -73.2525
-54.7547 -54.7545 -54.7531 -54.7525 -54.7443 -54.7439 -54.7418 -54.7414
-7.4998 -7.4992 -7.4948 -7.4943 -2.1864 -2.1861 -2.1833 -2.1829
-2.0408 -2.0403 -2.0389 -2.0375 -0.6149 -0.6137 -0.6104 -0.6089
-0.2360 -0.2345 -0.2323 -0.2303 -0.1477 -0.1475 -0.1454 -0.1452
3.0563 3.0618 3.1487 3.1572 5.7828 5.7897 5.7973 5.8005
5.8135 5.8221 5.8319 5.8394 8.1292 8.1495
k = 0.0000 0.1871 0.0000 ( 14031 PWs) bands (ev):
-112.7697-112.7696-112.7694-112.7693 -73.2547 -73.2544 -73.2520 -73.2519
-54.7559 -54.7556 -54.7541 -54.7539 -54.7415 -54.7412 -54.7389 -54.7386
-7.5999 -7.5997 -7.2242 -7.2158 -2.2205 -2.1736 -2.1553 -2.1256
-2.0920 -2.0811 -1.8684 -1.6616 -0.6497 -0.6416 -0.4796 -0.4312
-0.2757 -0.2651 -0.2579 -0.2202 -0.0504 -0.0480 0.1733 0.2812
1.0438 1.0881 4.1271 4.1973 4.2996 4.4803 5.0313 5.0549
5.9184 6.0406 6.0627 6.1097 7.7165 7.7937
k = 0.0000 0.1871 0.1480 ( 14035 PWs) bands (ev):
-112.7697-112.7696-112.7694-112.7693 -73.2549 -73.2548 -73.2523 -73.2522
-54.7558 -54.7557 -54.7541 -54.7539 -54.7421 -54.7418 -54.7396 -54.7393
-7.5495 -7.5481 -7.2786 -7.2715 -2.2003 -2.1688 -2.1324 -2.1184
-2.0968 -2.0925 -1.9459 -1.7782 -0.6335 -0.6289 -0.4940 -0.4662
-0.2869 -0.2426 -0.2370 -0.2163 -0.1519 -0.0979 -0.0258 0.0398
1.7258 1.7311 3.6869 3.7154 4.3566 4.5728 5.1501 5.1686
5.6077 5.6774 5.8856 5.9150 8.2978 8.3682
k = 0.0000 0.1871-0.2960 ( 14054 PWs) bands (ev):
-112.7696-112.7695-112.7693-112.7692 -73.2537 -73.2534 -73.2510 -73.2509
-54.7545 -54.7542 -54.7528 -54.7526 -54.7405 -54.7401 -54.7379 -54.7376
-7.4144 -7.4100 -7.4045 -7.4004 -2.1390 -2.1350 -2.1313 -2.1270
-2.0519 -2.0419 -1.9658 -1.9566 -0.5569 -0.5524 -0.5489 -0.5442
-0.2671 -0.2580 -0.2041 -0.1919 -0.1227 -0.1143 -0.0932 -0.0838
2.7560 2.8035 2.8579 2.9079 4.9085 4.9431 5.1325 5.1605
5.5288 5.5496 5.5578 5.5816 8.9396 8.9752
k = 0.0000 0.3742 0.0000 ( 14041 PWs) bands (ev):
-112.7690-112.7689-112.7686-112.7685 -73.2470 -73.2468 -73.2444 -73.2442
-54.7504 -54.7501 -54.7489 -54.7488 -54.7286 -54.7282 -54.7257 -54.7254
-7.3420 -7.3402 -7.1004 -7.0901 -2.1540 -2.0961 -2.0034 -1.9176
-1.9036 -1.8742 -1.8184 -1.5227 -0.5077 -0.4804 -0.3319 -0.2585
-0.1586 -0.1440 -0.1121 -0.0396 0.0485 0.0525 0.2717 0.4368
1.2016 1.2646 2.6994 2.7594 3.3522 3.5581 4.5381 4.5646
5.3195 5.5420 5.6729 5.7278 8.7438 8.8033
k = 0.0000 0.3742 0.1480 ( 14031 PWs) bands (ev):
-112.7691-112.7690-112.7688-112.7687 -73.2487 -73.2487 -73.2461 -73.2460
-54.7512 -54.7509 -54.7497 -54.7496 -54.7319 -54.7316 -54.7291 -54.7288
-7.3171 -7.3170 -7.1425 -7.1342 -2.1454 -2.0923 -2.0330 -1.9792
-1.9058 -1.8772 -1.8416 -1.6283 -0.4973 -0.4909 -0.3636 -0.3152
-0.1803 -0.1708 -0.1306 -0.0567 -0.0095 0.0270 0.1389 0.2554
1.4626 1.4870 2.4039 2.4370 3.6932 3.8918 4.6526 4.6790
5.2644 5.3373 5.4678 5.5141 8.7784 8.7834
k = 0.0000 0.3742-0.2960 ( 14026 PWs) bands (ev):
-112.7688-112.7687-112.7684-112.7683 -73.2455 -73.2453 -73.2429 -73.2427
-54.7484 -54.7480 -54.7470 -54.7468 -54.7270 -54.7265 -54.7240 -54.7238
-7.2160 -7.2115 -7.2050 -7.2008 -2.0626 -2.0491 -2.0436 -2.0261
-1.8366 -1.8233 -1.7805 -1.7604 -0.4210 -0.4078 -0.4004 -0.3869
-0.1368 -0.1268 -0.0829 -0.0765 0.0486 0.0633 0.1066 0.1178
1.9903 1.9965 2.0211 2.0268 4.6296 4.6901 4.7620 4.8100
5.1114 5.1296 5.1378 5.1585 9.2030 9.2168
k = 0.0000-0.5614 0.0000 ( 14014 PWs) bands (ev):
-112.7681-112.7680-112.7678-112.7677 -73.2392 -73.2390 -73.2364 -73.2362
-54.7451 -54.7447 -54.7437 -54.7435 -54.7151 -54.7147 -54.7118 -54.7114
-7.1694 -7.1686 -7.0244 -7.0236 -2.0724 -2.0679 -1.8759 -1.8754
-1.7644 -1.7606 -1.5237 -1.5042 -0.4220 -0.4166 -0.1631 -0.1548
-0.0704 -0.0697 0.0678 0.0728 0.2550 0.2796 0.3943 0.4380
1.3153 1.3201 1.9649 1.9715 3.4556 3.4644 4.3756 4.3828
5.0327 5.0402 5.5694 5.5725 9.0617 9.0667
k = 0.0000-0.5614 0.1480 ( 14028 PWs) bands (ev):
-112.7686-112.7685-112.7682-112.7681 -73.2431 -73.2431 -73.2403 -73.2402
-54.7473 -54.7470 -54.7459 -54.7457 -54.7222 -54.7220 -54.7190 -54.7188
-7.1750 -7.1746 -7.0696 -7.0687 -2.0784 -2.0734 -1.9540 -1.9466
-1.7601 -1.7541 -1.5969 -1.5809 -0.4323 -0.4270 -0.2632 -0.2583
-0.0906 -0.0877 0.0327 0.0392 0.2354 0.2576 0.3538 0.3911
1.2219 1.2259 1.6992 1.7030 3.8734 3.8899 4.4835 4.4930
5.0905 5.0990 5.3280 5.3318 8.8471 8.8500
k = 0.0000-0.5614-0.2960 ( 14024 PWs) bands (ev):
-112.7677-112.7677-112.7674-112.7673 -73.2368 -73.2367 -73.2339 -73.2338
-54.7418 -54.7413 -54.7405 -54.7402 -54.7124 -54.7120 -54.7090 -54.7087
-7.0853 -7.0851 -7.0789 -7.0785 -1.9942 -1.9899 -1.9776 -1.9730
-1.6450 -1.6385 -1.6260 -1.6204 -0.3341 -0.3292 -0.3194 -0.3148
0.0134 0.0175 0.0226 0.0247 0.3488 0.3552 0.3662 0.3707
1.4350 1.4363 1.4425 1.4437 4.7631 4.7777 4.7969 4.8140
5.0023 5.0150 5.0193 5.0337 9.0450 9.0467
k = 0.1620 0.2807 0.0000 ( 14007 PWs) bands (ev):
-112.7694-112.7693-112.7690-112.7689 -73.2506 -73.2504 -73.2480 -73.2479
-54.7532 -54.7529 -54.7517 -54.7512 -54.7343 -54.7341 -54.7320 -54.7318
-7.4195 -7.4183 -7.1395 -7.1284 -2.1803 -2.1043 -2.0522 -2.0113
-1.9582 -1.9205 -1.8823 -1.5664 -0.5358 -0.5247 -0.3494 -0.3337
-0.2522 -0.1945 -0.1339 -0.1299 0.0018 0.0103 0.2289 0.3684
1.1792 1.2471 3.1292 3.1759 3.5492 3.7739 4.3687 4.3983
5.4871 5.5813 5.6262 5.7235 8.7247 8.8149
k = 0.1620 0.2807 0.1480 ( 14008 PWs) bands (ev):
-112.7695-112.7694-112.7691-112.7690 -73.2517 -73.2516 -73.2492 -73.2491
-54.7537 -54.7535 -54.7521 -54.7516 -54.7364 -54.7363 -54.7343 -54.7341
-7.3858 -7.3851 -7.1832 -7.1742 -2.1698 -2.0976 -2.0468 -2.0283
-1.9754 -1.9629 -1.9104 -1.6746 -0.5270 -0.5214 -0.3877 -0.3553
-0.2528 -0.2137 -0.1643 -0.1475 -0.0726 -0.0367 0.0809 0.1789
1.5951 1.6082 2.7886 2.7966 3.8330 4.0649 4.4804 4.5011
5.2874 5.3547 5.4778 5.4951 8.9539 8.9603
k = 0.1620 0.2807-0.2960 ( 14042 PWs) bands (ev):
-112.7693-112.7692-112.7689-112.7688 -73.2495 -73.2492 -73.2470 -73.2468
-54.7520 -54.7515 -54.7505 -54.7499 -54.7329 -54.7326 -54.7305 -54.7304
-7.2779 -7.2726 -7.2657 -7.2613 -2.0984 -2.0917 -2.0244 -2.0204
-1.9617 -1.9605 -1.8276 -1.8193 -0.4522 -0.4491 -0.4226 -0.4171
-0.2253 -0.2167 -0.1278 -0.1186 -0.0646 -0.0519 0.0609 0.0658
2.2432 2.2589 2.3115 2.3271 4.6410 4.6784 4.8117 4.8136
4.9501 4.9758 5.1248 5.1278 9.4816 9.5002
k = 0.1620 0.4678 0.0000 ( 14005 PWs) bands (ev):
-112.7686-112.7685-112.7683-112.7682 -73.2435 -73.2433 -73.2409 -73.2407
-54.7470 -54.7469 -54.7457 -54.7454 -54.7230 -54.7228 -54.7210 -54.7206
-7.1943 -7.1910 -7.0587 -7.0503 -2.1010 -2.0546 -1.9271 -1.8853
-1.8691 -1.7311 -1.6818 -1.4876 -0.4267 -0.4004 -0.2382 -0.1399
-0.1192 -0.0567 -0.0116 0.0597 0.0808 0.2207 0.3397 0.5029
1.2381 1.2468 2.0574 2.0963 3.4005 3.5325 3.8180 4.0518
4.8988 5.0356 5.1336 5.1452 9.5557 9.6037
k = 0.1620 0.4678 0.1480 ( 14025 PWs) bands (ev):
-112.7689-112.7688-112.7686-112.7685 -73.2466 -73.2465 -73.2440 -73.2439
-54.7491 -54.7489 -54.7475 -54.7473 -54.7284 -54.7282 -54.7264 -54.7262
-7.1925 -7.1910 -7.0935 -7.0874 -2.1062 -2.0609 -1.9654 -1.9413
-1.8699 -1.7719 -1.7099 -1.5685 -0.4238 -0.4034 -0.2952 -0.2205
-0.1528 -0.1032 -0.0459 0.0220 0.0740 0.1625 0.3067 0.4117
1.2313 1.2465 1.7946 1.8245 3.6677 3.7767 4.0812 4.3257
4.7766 4.8216 5.0786 5.1626 9.3570 9.4042
k = 0.1620 0.4678-0.2960 ( 14022 PWs) bands (ev):
-112.7684-112.7683-112.7680-112.7680 -73.2421 -73.2418 -73.2395 -73.2393
-54.7453 -54.7449 -54.7439 -54.7437 -54.7212 -54.7209 -54.7190 -54.7189
-7.1188 -7.1159 -7.1076 -7.1058 -2.0412 -2.0302 -1.9552 -1.9408
-1.7948 -1.7793 -1.6357 -1.6246 -0.3443 -0.3325 -0.2981 -0.2861
-0.1038 -0.0989 0.0067 0.0172 0.1590 0.1668 0.3503 0.3559
1.4874 1.4932 1.5509 1.5551 4.1912 4.2039 4.4483 4.4594
4.8858 4.9356 5.0288 5.0663 9.4698 9.4740
k = 0.3241 0.5614 0.0000 ( 14007 PWs) bands (ev):
-112.7677-112.7676-112.7673-112.7672 -73.2368 -73.2367 -73.2342 -73.2340
-54.7396 -54.7394 -54.7370 -54.7366 -54.7142 -54.7141 -54.7133 -54.7131
-7.0619 -7.0523 -7.0453 -7.0432 -2.0181 -2.0179 -1.8711 -1.8221
-1.8191 -1.7066 -1.4988 -1.4944 -0.3417 -0.3393 -0.1498 -0.0716
0.0025 0.0030 0.1177 0.1232 0.2704 0.2722 0.3546 0.4862
1.5662 1.5816 1.6156 1.6534 3.1811 3.1816 4.1696 4.4200
4.4208 4.5966 4.6975 4.7013 10.3823 10.3939
k = 0.3241 0.5614 0.1480 ( 13983 PWs) bands (ev):
-112.7684-112.7682-112.7680-112.7679 -73.2421 -73.2420 -73.2395 -73.2394
-54.7442 -54.7441 -54.7416 -54.7412 -54.7226 -54.7225 -54.7215 -54.7213
-7.0900 -7.0828 -7.0764 -7.0754 -2.0447 -2.0390 -1.8856 -1.8646
-1.8636 -1.7673 -1.5626 -1.5624 -0.3434 -0.3389 -0.2065 -0.1649
-0.0769 -0.0759 0.0737 0.0773 0.2366 0.2423 0.3678 0.4491
1.3920 1.3997 1.4269 1.4641 3.3143 3.3157 4.3780 4.3820
4.4987 4.6902 4.7039 4.8287 10.0448 10.1256
k = 0.3241 0.5614-0.2960 ( 13986 PWs) bands (ev):
-112.7673-112.7672-112.7669-112.7668 -73.2347 -73.2345 -73.2321 -73.2319
-54.7366 -54.7362 -54.7341 -54.7337 -54.7118 -54.7117 -54.7109 -54.7107
-7.0410 -7.0396 -7.0322 -7.0310 -1.9933 -1.9821 -1.8297 -1.8275
-1.7888 -1.7865 -1.5453 -1.5358 -0.2493 -0.2414 -0.1749 -0.1712
-0.0874 -0.0870 0.1145 0.1245 0.2974 0.2978 0.4878 0.4890
1.3616 1.3638 1.4033 1.4040 3.7592 3.7615 4.0311 4.0323
5.0869 5.0886 5.1182 5.1271 9.6674 9.6687
the Fermi energy is 6.3046 ev
convergence has been achieved in 1 iterations
total energy = -657.58484093 Ry
Harris-Foulkes estimate = -657.58484142 Ry
est. exchange err (dexx) = 0.00001013 Ry
- averaged Fock potential = 26.65223740 Ry
+ Fock energy = -13.32640200 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 120775.0 secs
per-process dynamical memory: 1505.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.66E-09, avg # of iterations = 2.0
total cpu time spent up to now is 143945.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 14017 PWs) bands (ev):
-112.7703-112.7703-112.7700-112.7699 -73.2575 -73.2573 -73.2548 -73.2546
-54.7581 -54.7578 -54.7562 -54.7557 -54.7462 -54.7459 -54.7437 -54.7434
-7.7133 -7.7131 -7.2771 -7.2762 -2.2329 -2.2295 -2.2086 -2.2064
-2.1626 -2.1595 -1.7850 -1.7809 -0.7120 -0.7083 -0.5319 -0.5302
-0.2926 -0.2902 -0.2822 -0.2815 -0.0538 -0.0530 0.2040 0.2064
0.9163 0.9167 5.3216 5.3394 5.3507 5.3581 5.7675 5.7726
6.2051 6.2158 6.2711 6.2871 6.3916 6.4158
k = 0.0000 0.0000 0.1480 ( 13994 PWs) bands (ev):
-112.7704-112.7703-112.7700-112.7699 -73.2574 -73.2573 -73.2547 -73.2546
-54.7578 -54.7577 -54.7561 -54.7556 -54.7462 -54.7459 -54.7437 -54.7433
-7.6532 -7.6529 -7.3413 -7.3405 -2.2219 -2.2186 -2.1746 -2.1728
-2.1702 -2.1674 -1.8857 -1.8829 -0.6927 -0.6883 -0.5493 -0.5483
-0.2844 -0.2820 -0.2476 -0.2468 -0.1044 -0.0999 -0.0849 -0.0837
1.7102 1.7131 4.4476 4.4579 5.4501 5.4686 5.4784 5.4870
6.0985 6.1056 6.1377 6.1758 7.4912 7.5185
k = 0.0000 0.0000-0.2960 ( 13988 PWs) bands (ev):
-112.7703-112.7702-112.7699-112.7698 -73.2560 -73.2558 -73.2533 -73.2532
-54.7556 -54.7553 -54.7540 -54.7534 -54.7451 -54.7447 -54.7426 -54.7422
-7.4965 -7.4959 -7.4915 -7.4910 -2.1874 -2.1870 -2.1842 -2.1838
-2.0418 -2.0413 -2.0399 -2.0385 -0.6157 -0.6145 -0.6112 -0.6097
-0.2369 -0.2355 -0.2333 -0.2312 -0.1488 -0.1486 -0.1465 -0.1462
3.0571 3.0627 3.1502 3.1587 5.7846 5.7916 5.7994 5.8026
5.8152 5.8238 5.8332 5.8407 8.1308 8.1511
k = 0.0000 0.1871 0.0000 ( 14031 PWs) bands (ev):
-112.7702-112.7701-112.7698-112.7697 -73.2553 -73.2551 -73.2527 -73.2526
-54.7567 -54.7564 -54.7550 -54.7547 -54.7423 -54.7420 -54.7397 -54.7394
-7.5968 -7.5965 -7.2208 -7.2124 -2.2214 -2.1745 -2.1562 -2.1265
-2.0929 -2.0821 -1.8695 -1.6626 -0.6504 -0.6424 -0.4804 -0.4321
-0.2767 -0.2661 -0.2589 -0.2213 -0.0516 -0.0491 0.1722 0.2802
1.0449 1.0892 4.1285 4.1985 4.3012 4.4817 5.0330 5.0566
5.9207 6.0420 6.0650 6.1110 7.7189 7.7958
k = 0.0000 0.1871 0.1480 ( 14035 PWs) bands (ev):
-112.7702-112.7701-112.7699-112.7698 -73.2556 -73.2555 -73.2530 -73.2529
-54.7566 -54.7566 -54.7550 -54.7547 -54.7430 -54.7427 -54.7404 -54.7401
-7.5463 -7.5449 -7.2753 -7.2681 -2.2012 -2.1697 -2.1334 -2.1194
-2.0978 -2.0934 -1.9469 -1.7792 -0.6342 -0.6296 -0.4948 -0.4670
-0.2878 -0.2436 -0.2380 -0.2173 -0.1529 -0.0990 -0.0269 0.0388
1.7268 1.7321 3.6880 3.7166 4.3582 4.5744 5.1518 5.1704
5.6092 5.6790 5.8869 5.9167 8.3005 8.3707
k = 0.0000 0.1871-0.2960 ( 14054 PWs) bands (ev):
-112.7701-112.7700-112.7697-112.7696 -73.2544 -73.2541 -73.2517 -73.2516
-54.7554 -54.7550 -54.7537 -54.7534 -54.7414 -54.7409 -54.7387 -54.7384
-7.4111 -7.4067 -7.4012 -7.3971 -2.1400 -2.1359 -2.1323 -2.1280
-2.0529 -2.0428 -1.9667 -1.9575 -0.5577 -0.5532 -0.5496 -0.5449
-0.2680 -0.2589 -0.2051 -0.1928 -0.1238 -0.1154 -0.0943 -0.0849
2.7569 2.8044 2.8592 2.9092 4.9101 4.9448 5.1339 5.1623
5.5303 5.5512 5.5595 5.5833 8.9414 8.9775
k = 0.0000 0.3742 0.0000 ( 14041 PWs) bands (ev):
-112.7694-112.7693-112.7691-112.7690 -73.2477 -73.2475 -73.2450 -73.2449
-54.7513 -54.7510 -54.7498 -54.7497 -54.7294 -54.7291 -54.7265 -54.7262
-7.3387 -7.3370 -7.0970 -7.0867 -2.1549 -2.0970 -2.0044 -1.9186
-1.9046 -1.8751 -1.8194 -1.5237 -0.5084 -0.4812 -0.3327 -0.2594
-0.1595 -0.1450 -0.1130 -0.0406 0.0473 0.0514 0.2706 0.4358
1.2026 1.2655 2.7005 2.7605 3.3537 3.5595 4.5399 4.5664
5.3214 5.5438 5.6748 5.7296 8.7455 8.8049
k = 0.0000 0.3742 0.1480 ( 14031 PWs) bands (ev):
-112.7696-112.7695-112.7693-112.7692 -73.2494 -73.2493 -73.2468 -73.2467
-54.7520 -54.7518 -54.7505 -54.7505 -54.7327 -54.7325 -54.7299 -54.7296
-7.3138 -7.3137 -7.1391 -7.1308 -2.1463 -2.0932 -2.0340 -1.9802
-1.9068 -1.8782 -1.8426 -1.6293 -0.4980 -0.4916 -0.3644 -0.3161
-0.1813 -0.1717 -0.1316 -0.0577 -0.0106 0.0258 0.1379 0.2544
1.4635 1.4878 2.4048 2.4379 3.6948 3.8933 4.6543 4.6807
5.2662 5.3390 5.4695 5.5158 8.7799 8.7849
k = 0.0000 0.3742-0.2960 ( 14026 PWs) bands (ev):
-112.7692-112.7691-112.7689-112.7688 -73.2462 -73.2460 -73.2436 -73.2434
-54.7493 -54.7488 -54.7478 -54.7476 -54.7278 -54.7273 -54.7248 -54.7246
-7.2127 -7.2082 -7.2016 -7.1975 -2.0635 -2.0501 -2.0446 -2.0271
-1.8376 -1.8243 -1.7815 -1.7613 -0.4218 -0.4085 -0.4012 -0.3877
-0.1377 -0.1277 -0.0839 -0.0775 0.0475 0.0623 0.1056 0.1167
1.9910 1.9972 2.0220 2.0277 4.6311 4.6919 4.7636 4.8119
5.1130 5.1313 5.1395 5.1603 9.2043 9.2182
k = 0.0000-0.5614 0.0000 ( 14014 PWs) bands (ev):
-112.7686-112.7685-112.7683-112.7682 -73.2399 -73.2397 -73.2370 -73.2368
-54.7459 -54.7456 -54.7446 -54.7444 -54.7159 -54.7156 -54.7126 -54.7122
-7.1661 -7.1653 -7.0210 -7.0202 -2.0733 -2.0688 -1.8770 -1.8764
-1.7654 -1.7616 -1.5247 -1.5052 -0.4228 -0.4174 -0.1640 -0.1557
-0.0714 -0.0707 0.0667 0.0717 0.2540 0.2786 0.3933 0.4370
1.3161 1.3208 1.9659 1.9725 3.4571 3.4659 4.3774 4.3846
5.0344 5.0418 5.5713 5.5744 9.0631 9.0681
k = 0.0000-0.5614 0.1480 ( 14028 PWs) bands (ev):
-112.7690-112.7689-112.7687-112.7686 -73.2438 -73.2437 -73.2410 -73.2409
-54.7481 -54.7478 -54.7468 -54.7466 -54.7231 -54.7228 -54.7199 -54.7196
-7.1717 -7.1713 -7.0662 -7.0653 -2.0793 -2.0744 -1.9550 -1.9476
-1.7611 -1.7552 -1.5979 -1.5819 -0.4331 -0.4278 -0.2641 -0.2591
-0.0915 -0.0887 0.0316 0.0381 0.2343 0.2566 0.3527 0.3900
1.2227 1.2267 1.7001 1.7039 3.8750 3.8915 4.4852 4.4948
5.0923 5.1009 5.3298 5.3336 8.8482 8.8511
k = 0.0000-0.5614-0.2960 ( 14024 PWs) bands (ev):
-112.7682-112.7681-112.7679-112.7678 -73.2375 -73.2373 -73.2346 -73.2344
-54.7426 -54.7422 -54.7414 -54.7410 -54.7133 -54.7129 -54.7098 -54.7096
-7.0819 -7.0817 -7.0756 -7.0752 -1.9952 -1.9909 -1.9786 -1.9740
-1.6460 -1.6395 -1.6270 -1.6214 -0.3349 -0.3300 -0.3202 -0.3156
0.0124 0.0165 0.0216 0.0237 0.3477 0.3542 0.3651 0.3696
1.4357 1.4371 1.4434 1.4446 4.7648 4.7795 4.7988 4.8159
5.0041 5.0167 5.0210 5.0355 9.0461 9.0478
k = 0.1620 0.2807 0.0000 ( 14007 PWs) bands (ev):
-112.7698-112.7697-112.7695-112.7694 -73.2513 -73.2511 -73.2487 -73.2486
-54.7540 -54.7537 -54.7525 -54.7520 -54.7351 -54.7349 -54.7328 -54.7327
-7.4162 -7.4151 -7.1361 -7.1250 -2.1813 -2.1053 -2.0532 -2.0123
-1.9592 -1.9215 -1.8833 -1.5674 -0.5365 -0.5254 -0.3503 -0.3346
-0.2531 -0.1955 -0.1350 -0.1309 0.0007 0.0091 0.2278 0.3675
1.1803 1.2480 3.1303 3.1769 3.5506 3.7753 4.3703 4.3999
5.4893 5.5828 5.6278 5.7254 8.7266 8.8167
k = 0.1620 0.2807 0.1480 ( 14008 PWs) bands (ev):
-112.7699-112.7698-112.7696-112.7695 -73.2524 -73.2523 -73.2499 -73.2498
-54.7545 -54.7543 -54.7530 -54.7525 -54.7373 -54.7372 -54.7351 -54.7349
-7.3825 -7.3817 -7.1798 -7.1709 -2.1708 -2.0986 -2.0478 -2.0293
-1.9763 -1.9639 -1.9114 -1.6756 -0.5278 -0.5221 -0.3885 -0.3561
-0.2538 -0.2147 -0.1653 -0.1485 -0.0737 -0.0378 0.0799 0.1779
1.5960 1.6091 2.7896 2.7976 3.8346 4.0665 4.4820 4.5027
5.2893 5.3563 5.4793 5.4968 8.9558 8.9622
k = 0.1620 0.2807-0.2960 ( 14042 PWs) bands (ev):
-112.7697-112.7696-112.7694-112.7693 -73.2502 -73.2499 -73.2476 -73.2475
-54.7528 -54.7523 -54.7514 -54.7508 -54.7337 -54.7334 -54.7314 -54.7313
-7.2745 -7.2693 -7.2624 -7.2580 -2.0993 -2.0927 -2.0254 -2.0214
-1.9626 -1.9615 -1.8285 -1.8203 -0.4529 -0.4498 -0.4234 -0.4178
-0.2262 -0.2176 -0.1288 -0.1196 -0.0657 -0.0529 0.0598 0.0647
2.2440 2.2598 2.3124 2.3281 4.6426 4.6801 4.8135 4.8154
4.9517 4.9776 5.1263 5.1293 9.4831 9.5019
k = 0.1620 0.4678 0.0000 ( 14005 PWs) bands (ev):
-112.7691-112.7690-112.7687-112.7686 -73.2442 -73.2440 -73.2416 -73.2414
-54.7479 -54.7477 -54.7465 -54.7463 -54.7239 -54.7236 -54.7218 -54.7215
-7.1910 -7.1877 -7.0553 -7.0469 -2.1020 -2.0556 -1.9281 -1.8864
-1.8701 -1.7320 -1.6828 -1.4886 -0.4275 -0.4012 -0.2390 -0.1409
-0.1202 -0.0577 -0.0127 0.0587 0.0797 0.2196 0.3387 0.5018
1.2391 1.2477 2.0584 2.0972 3.4020 3.5340 3.8196 4.0534
4.9007 5.0372 5.1353 5.1468 9.5574 9.6053
k = 0.1620 0.4678 0.1480 ( 14025 PWs) bands (ev):
-112.7694-112.7693-112.7691-112.7690 -73.2472 -73.2472 -73.2447 -73.2445
-54.7499 -54.7498 -54.7484 -54.7481 -54.7293 -54.7291 -54.7273 -54.7270
-7.1892 -7.1877 -7.0901 -7.0840 -2.1072 -2.0619 -1.9665 -1.9423
-1.8710 -1.7728 -1.7108 -1.5695 -0.4246 -0.4042 -0.2960 -0.2215
-0.1537 -0.1042 -0.0469 0.0209 0.0731 0.1615 0.3057 0.4107
1.2322 1.2473 1.7955 1.8253 3.6693 3.7783 4.0829 4.3274
4.7784 4.8232 5.0804 5.1644 9.3583 9.4055
k = 0.1620 0.4678-0.2960 ( 14022 PWs) bands (ev):
-112.7688-112.7688-112.7685-112.7684 -73.2427 -73.2425 -73.2402 -73.2400
-54.7462 -54.7458 -54.7448 -54.7446 -54.7221 -54.7217 -54.7199 -54.7197
-7.1154 -7.1125 -7.1042 -7.1025 -2.0422 -2.0312 -1.9562 -1.9418
-1.7958 -1.7804 -1.6367 -1.6256 -0.3451 -0.3333 -0.2989 -0.2870
-0.1047 -0.0998 0.0057 0.0161 0.1581 0.1658 0.3493 0.3548
1.4883 1.4940 1.5516 1.5559 4.1928 4.2055 4.4499 4.4610
4.8875 4.9375 5.0305 5.0682 9.4710 9.4751
k = 0.3241 0.5614 0.0000 ( 14007 PWs) bands (ev):
-112.7681-112.7680-112.7678-112.7677 -73.2375 -73.2374 -73.2349 -73.2347
-54.7405 -54.7403 -54.7379 -54.7375 -54.7150 -54.7149 -54.7142 -54.7139
-7.0585 -7.0489 -7.0420 -7.0399 -2.0191 -2.0189 -1.8722 -1.8232
-1.8202 -1.7075 -1.4997 -1.4954 -0.3425 -0.3401 -0.1507 -0.0726
0.0014 0.0019 0.1165 0.1220 0.2695 0.2713 0.3537 0.4855
1.5672 1.5826 1.6166 1.6543 3.1827 3.1831 4.1711 4.4216
4.4225 4.5981 4.6991 4.7029 10.3841 10.3957
k = 0.3241 0.5614 0.1480 ( 13983 PWs) bands (ev):
-112.7688-112.7687-112.7685-112.7684 -73.2428 -73.2427 -73.2402 -73.2401
-54.7451 -54.7449 -54.7424 -54.7421 -54.7234 -54.7233 -54.7224 -54.7221
-7.0866 -7.0795 -7.0730 -7.0721 -2.0456 -2.0400 -1.8867 -1.8657
-1.8647 -1.7683 -1.5636 -1.5634 -0.3442 -0.3397 -0.2074 -0.1658
-0.0780 -0.0770 0.0726 0.0762 0.2357 0.2414 0.3669 0.4484
1.3930 1.4007 1.4277 1.4648 3.3158 3.3173 4.3796 4.3836
4.5005 4.6920 4.7057 4.8304 10.0461 10.1269
k = 0.3241 0.5614-0.2960 ( 13986 PWs) bands (ev):
-112.7677-112.7676-112.7674-112.7673 -73.2353 -73.2351 -73.2327 -73.2325
-54.7375 -54.7371 -54.7349 -54.7346 -54.7126 -54.7126 -54.7117 -54.7115
-7.0376 -7.0362 -7.0288 -7.0276 -1.9943 -1.9831 -1.8307 -1.8286
-1.7898 -1.7876 -1.5463 -1.5367 -0.2502 -0.2423 -0.1758 -0.1721
-0.0884 -0.0880 0.1133 0.1234 0.2964 0.2968 0.4869 0.4880
1.3625 1.3647 1.4040 1.4048 3.7607 3.7630 4.0325 4.0338
5.0887 5.0904 5.1202 5.1290 9.6684 9.6697
the Fermi energy is 6.3063 ev
convergence has been achieved in 1 iterations
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
Error in routine electrons (1):
Error in routine electrons (1):
Error in routine electrons (1):
Error in routine electrons (1):
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
stopping ...
stopping ...
stopping ...
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
Error in routine
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
Error in routine electrons (1):
Error in routine electrons (1):
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
Error in routine electrons (1):
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
stopping ...
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
Error in routine electrons (1):
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
stopping ...
stopping ...
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine electrons (1):
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
Error in routine electrons (1):
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
dexx is negative! Check that exxdiv_treatment is appropriate for the
system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
stopping ...
TACC: MPI job exited with code: 1
TACC: Shutdown complete. Exiting.
THE_END_OF_FILE
THE_END_OF_FILE
THE_END_OF_FILE
THE_END_OF_FILE
THE_END_OF_FILE
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