CODE:
Program PWSCF v.5.0 starts on 9Jun2012 at 18: 0: 7
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
Parallel version (MPI), running on 2 processors
R & G space division: proc/pool = 2
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 N.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 708 291 81 35404 9014 1435
Max 709 292 82 35411 9015 1440
Sum 1417 583 163 70815 18029 2875
bravais-lattice index = 4
lattice parameter (alat) = 6.7960 a.u.
unit-cell volume = 439.8142 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 2
number of electrons = 36.00
number of Kohn-Sham states= 22
kinetic-energy cutoff = 45.0000 Ry
charge density cutoff = 450.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 6.796000 celldm(2)= 0.000000 celldm(3)= 1.618000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 1.618000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.618047 )
PseudoPot. # 1 for In read from file:
/home/xijun/espresso/pseudo/In.pz-d-rrkjus.UPF
MD5 check sum: ec4b7502086f46f0fa2ea5856329c8f0
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1241 points, 4 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 0
l(4) = 0
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for N read from file:
/home/xijun/espresso/pseudo/N.pz-rrkjus.UPF
MD5 check sum: 9152467a3ef5f298703596eb0e9fbbb1
Pseudo is Ultrasoft, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1257 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
In 13.00 114.82000 In( 1.00)
N 5.00 14.00700 N ( 1.00)
-----
simplified LDA+U calculation, Hubbard_lmax = 2
atomic species L Hubbard U Hubbard alpha
In 2 4.000000 0.000000
-----
6 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 In tau( 1) = ( -0.0000000 0.5773503 0.0033802 )
2 In tau( 2) = ( 0.5000000 0.2886751 0.8124101 )
3 N tau( 3) = ( -0.0000000 0.5773503 0.6156006 )
4 N tau( 4) = ( 0.5000000 0.2886751 1.4247026 )
number of k points= 13 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 0.1545117), wk = 0.0625000
k( 3) = ( 0.0000000 0.0000000 -0.3090235), wk = 0.0312500
k( 4) = ( 0.0000000 0.2886751 0.0000000), wk = 0.1875000
k( 5) = ( 0.0000000 0.2886751 0.1545117), wk = 0.1875000
k( 6) = ( 0.0000000 0.2886751 -0.3090235), wk = 0.1875000
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0937500
k( 8) = ( 0.0000000 -0.5773503 0.1545117), wk = 0.1875000
k( 9) = ( 0.0000000 -0.5773503 -0.3090235), wk = 0.0937500
k( 10) = ( 0.2500000 0.4330127 0.0000000), wk = 0.1875000
k( 11) = ( 0.2500000 0.4330127 0.1545117), wk = 0.3750000
k( 12) = ( 0.2500000 0.4330127 -0.3090235), wk = 0.1875000
k( 13) = ( 0.0000000 -0.2886751 0.1545117), wk = 0.1875000
Dense grid: 70815 G-vectors FFT dimensions: ( 45, 45, 75)
Smooth grid: 18029 G-vectors FFT dimensions: ( 30, 30, 48)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.38 Mb ( 1137, 22)
Atomic wavefunctions 0.45 Mb ( 1137, 26)
NL pseudopotentials 0.69 Mb ( 1137, 40)
Each V/rho on FFT grid 1.17 Mb ( 76950)
Each G-vector array 0.27 Mb ( 35404)
G-vector shells 0.02 Mb ( 3159)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.53 Mb ( 1137, 88)
Each subspace H/S matrix 0.12 Mb ( 88, 88)
Each matrix 0.01 Mb ( 40, 22)
Arrays for rho mixing 9.39 Mb ( 76950, 8)
Check: negative/imaginary core charge= -0.000009 0.000000
Initial potential from superposition of free atoms
starting charge 35.99450, renormalised to 36.00000
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 4.00000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atom 2 Tr[ns(na)] = 10.00000
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
N of occupied +U levels = 20.0000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 26 randomized atomic wfcs
total cpu time spent up to now is 29.0 secs
per-process dynamical memory: 21.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.2
--- enter write_ns ---
LDA+U parameters:
U( 1) = 4.00000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 9.99375
eigenvalues:
0.999 0.999 0.999 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.296 0.033 0.145 0.526
0.000 0.033 0.296 0.526 0.145
0.000 0.068 0.603 0.258 0.071
0.000 0.603 0.068 0.071 0.258
occupations:
0.999 -0.000 -0.000 -0.000 -0.000
-0.000 1.000 -0.000 0.000 0.000
-0.000 -0.000 1.000 0.000 -0.000
-0.000 0.000 0.000 0.999 0.000
-0.000 0.000 -0.000 0.000 0.999
atom 2 Tr[ns(na)] = 9.99375
eigenvalues:
0.999 0.999 0.999 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.218 0.115 0.667 0.000
0.000 0.115 0.218 0.000 0.667
0.000 0.231 0.437 0.000 0.333
0.000 0.437 0.231 0.333 0.000
occupations:
0.999 -0.000 -0.000 -0.000 -0.000
-0.000 1.000 -0.000 0.000 -0.000
-0.000 -0.000 1.000 -0.000 -0.000
-0.000 0.000 -0.000 0.999 0.000
-0.000 -0.000 -0.000 0.000 0.999
N of occupied +U levels = 19.9875049
--- exit write_ns ---
total cpu time spent up to now is 34.0 secs
total energy = -311.96202638 Ry
Harris-Foulkes estimate = -312.89328229 Ry
estimated scf accuracy
iteration # 2 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.37E-03, avg # of iterations = 3.2
total cpu time spent up to now is 38.9 secs
total energy = -312.21161943 Ry
Harris-Foulkes estimate = -313.12944003 Ry
estimated scf accuracy
iteration # 3 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.37E-03, avg # of iterations = 3.0
total cpu time spent up to now is 51.8 secs
total energy = -312.57861633 Ry
Harris-Foulkes estimate = -312.57990562 Ry
estimated scf accuracy
iteration # 4 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.76E-06, avg # of iterations = 3.6
total cpu time spent up to now is 57.2 secs
total energy = -312.57917939 Ry
Harris-Foulkes estimate = -312.57945786 Ry
estimated scf accuracy
iteration # 5 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.91E-06, avg # of iterations = 2.0
total cpu time spent up to now is 60.9 secs
total energy = -312.57921637 Ry
Harris-Foulkes estimate = -312.57923000 Ry
estimated scf accuracy
iteration # 6 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-07, avg # of iterations = 2.8
total cpu time spent up to now is 65.2 secs
total energy = -312.57922451 Ry
Harris-Foulkes estimate = -312.57922516 Ry
estimated scf accuracy
iteration # 7 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.40E-09, avg # of iterations = 3.0
total cpu time spent up to now is 85.9 secs
total energy = -312.57922467 Ry
Harris-Foulkes estimate = -312.57922533 Ry
estimated scf accuracy
iteration # 8 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.40E-09, avg # of iterations = 2.5
total cpu time spent up to now is 90.2 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 1) = 4.00000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 9.99457
eigenvalues:
0.999 0.999 0.999 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.291 0.033 0.138 0.538
0.000 0.033 0.291 0.538 0.138
0.000 0.069 0.607 0.258 0.066
0.000 0.607 0.069 0.066 0.258
occupations:
0.999 -0.000 -0.000 -0.000 -0.000
-0.000 1.000 -0.000 0.000 0.000
-0.000 -0.000 1.000 0.000 -0.000
-0.000 0.000 0.000 0.999 0.000
-0.000 0.000 -0.000 0.000 0.999
atom 2 Tr[ns(na)] = 9.99457
eigenvalues:
0.999 0.999 0.999 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.214 0.111 0.673 0.003
0.000 0.111 0.214 0.003 0.673
0.000 0.230 0.445 0.001 0.323
0.000 0.445 0.230 0.323 0.001
occupations:
0.999 -0.000 -0.000 -0.000 -0.000
-0.000 1.000 -0.000 0.000 -0.000
-0.000 -0.000 1.000 -0.000 -0.000
-0.000 0.000 -0.000 0.999 0.000
-0.000 -0.000 -0.000 0.000 0.999
N of occupied +U levels = 19.9891406
--- exit write_ns ---
k = 0.0000 0.0000 0.0000 ( 2273 PWs) bands (ev):
-7.3732 -6.7012 -6.6830 -6.6830 -6.6253 -6.6253 -6.4556 -6.4556
-6.3059 -6.3059 -5.5012 -3.0986 2.9317 7.7145 7.7145 8.1880
8.5229 8.5453 8.5453 11.0606 15.1946 17.1656
k = 0.0000 0.0000 0.1545 ( 2261 PWs) bands (ev):
-7.2968 -6.8424 -6.6834 -6.6834 -6.6410 -6.6410 -6.4249 -6.4249
-6.3208 -6.3208 -5.1904 -3.5603 3.6377 6.8119 7.8324 7.8324
8.4202 8.4202 9.7463 11.0565 15.0711 16.6442
k = 0.0000 0.0000-0.3090 ( 2232 PWs) bands (ev):
-7.0949 -7.0941 -6.6697 -6.6697 -6.6694 -6.6694 -6.3655 -6.3655
-6.3654 -6.3654 -4.4460 -4.4448 5.1679 5.1684 8.1222 8.1222
8.1232 8.1232 10.7362 10.7370 15.3032 15.3059
k = 0.0000 0.2887 0.0000 ( 2239 PWs) bands (ev):
-7.4260 -7.0717 -6.6339 -6.6160 -6.5391 -6.5002 -6.4932 -6.4287
-6.3928 -6.2927 -4.5562 -2.7425 3.5096 5.3049 5.9152 6.9778
7.9983 8.1394 10.7783 12.8514 14.3961 15.3742
k = 0.0000 0.2887 0.1545 ( 2232 PWs) bands (ev):
-7.3721 -7.1185 -6.6380 -6.5998 -6.5714 -6.5169 -6.4582 -6.4097
-6.3984 -6.3129 -4.3536 -3.0978 3.8704 5.2443 5.9952 7.1358
7.8518 7.9554 11.0119 12.6997 14.3241 15.1471
k = 0.0000 0.2887-0.3090 ( 2234 PWs) bands (ev):
-7.2431 -7.2425 -6.6152 -6.6150 -6.5591 -6.5589 -6.4208 -6.4207
-6.3616 -6.3615 -3.7961 -3.7950 4.5772 4.5781 6.9760 6.9767
7.5321 7.5333 11.8831 11.8843 14.6551 14.6566
k = 0.0000-0.5774 0.0000 ( 2256 PWs) bands (ev):
-7.4939 -7.3415 -6.6290 -6.6185 -6.5159 -6.4657 -6.3863 -6.3835
-6.3158 -6.2757 -3.2163 -2.6520 3.2819 4.1209 5.2722 6.3573
6.9147 7.7285 12.1377 12.7394 13.6133 14.5958
k = 0.0000-0.5774 0.1545 ( 2234 PWs) bands (ev):
-7.4612 -7.3538 -6.6489 -6.5807 -6.5572 -6.4539 -6.4104 -6.3367
-6.3152 -6.2930 -3.1548 -2.7550 3.1327 3.7326 5.9496 6.5404
7.2695 7.5061 11.5713 12.5582 14.2917 14.4878
k = 0.0000-0.5774-0.3090 ( 2252 PWs) bands (ev):
-7.3969 -7.3964 -6.6415 -6.6414 -6.4908 -6.4906 -6.3592 -6.3591
-6.3107 -6.3106 -2.9765 -2.9758 3.2280 3.2291 7.0032 7.0047
7.0519 7.0521 11.7454 11.7459 14.6830 14.6852
k = 0.2500 0.4330 0.0000 ( 2247 PWs) bands (ev):
-7.4466 -7.3108 -6.6840 -6.5127 -6.5014 -6.4746 -6.4421 -6.4344
-6.3448 -6.3097 -3.3372 -2.4923 3.7952 4.2515 5.3367 5.4586
6.9663 7.0976 12.7954 13.5943 14.3580 14.6997
k = 0.2500 0.4330 0.1545 ( 2238 PWs) bands (ev):
-7.4165 -7.3183 -6.6382 -6.5709 -6.5201 -6.4797 -6.4357 -6.4043
-6.3434 -6.3243 -3.2408 -2.6445 3.6077 4.0148 5.4488 6.1609
6.6530 7.4107 12.6295 13.4633 14.5491 14.6991
k = 0.2500 0.4330-0.3090 ( 2232 PWs) bands (ev):
-7.3564 -7.3559 -6.5788 -6.5788 -6.5297 -6.5295 -6.4321 -6.4320
-6.3247 -6.3246 -2.9708 -2.9701 3.6431 3.6441 5.9635 5.9648
7.2488 7.2491 12.8298 12.8318 14.6667 14.6671
k = 0.0000-0.2887 0.1545 ( 2232 PWs) bands (ev):
-7.3721 -7.1185 -6.6381 -6.5997 -6.5713 -6.5170 -6.4583 -6.4096
-6.3984 -6.3129 -4.3536 -3.0977 3.8704 5.2441 5.9957 7.1358
7.8517 7.9554 11.0116 12.6997 14.3254 15.1460
the Fermi energy is 8.5915 ev
! total energy = -312.57922491 Ry
Harris-Foulkes estimate = -312.57922500 Ry
estimated scf accuracy
The total energy is the sum of the following terms:
one-electron contribution = -79.18311959 Ry
hartree contribution = 68.63097517 Ry
xc contribution = -94.84178571 Ry
ewald contribution = -207.18697592 Ry
Hubbard energy = 0.00159519 Ry
smearing contrib. (-TS) = 0.00008596 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00047308
atom 2 type 1 force = 0.00000000 0.00000000 0.00021429
atom 3 type 2 force = 0.00000000 0.00000000 -0.00024660
atom 4 type 2 force = 0.00000000 -0.00000000 -0.00044077
Total force = 0.000724 Total SCF correction = 0.000647
SCF correction compared to forces is large: reduce conv_thr to get better values
entering subroutine stress ...
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