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Program PWSCF v.5.4.0 (svn rev. 12493) starts on 21Jun2016 at 16:14: 5
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
HOST : @host@
ARCH : x86_64
CC : cc
CPP : cpp
F90 : mpif90
F77 : gfortran
DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA
BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a
LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a
FFT LIBS :
MASS LIBS :
Parallel version (MPI), running on 1 processors
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:
./MgB2.save/
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 379 379 151 6657 6657 1631
bravais-lattice index = 4
lattice parameter (alat) = 5.8260 a.u.
unit-cell volume = 195.5871 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 160.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069
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 1.142069 )
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 0.875604 )
PseudoPot. # 1 for Mg read from file:
./Mg.pz-n-vbc.UPF
MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d
Pseudo is Norm-conserving + core correction, Zval = 2.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for B read from file:
./B.pz-vbc.UPF
MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 157 points, 1 beta functions with:
l(1) = 0
atomic species valence mass pseudopotential
Mg 2.00 24.30500 Mg( 1.00)
B 3.00 10.81100 B ( 1.00)
24 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 )
3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 )
number of k points= 27 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
k( 2) = ( 0.0000000 0.0000000 0.2918678), wk = 0.0740741
k( 3) = ( 0.0000000 0.0000000 0.5837357), wk = 0.0740741
k( 4) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0740741
k( 5) = ( 0.0000000 0.3849002 0.2918678), wk = 0.0740741
k( 6) = ( 0.0000000 0.3849002 0.5837357), wk = 0.0740741
k( 7) = ( 0.0000000 0.7698004 0.0000000), wk = 0.0740741
k( 8) = ( 0.0000000 0.7698004 0.2918678), wk = 0.0740741
k( 9) = ( 0.0000000 0.7698004 0.5837357), wk = 0.0740741
k( 10) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0740741
k( 11) = ( 0.3333333 0.1924501 0.2918678), wk = 0.0740741
k( 12) = ( 0.3333333 0.1924501 0.5837357), wk = 0.0740741
k( 13) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0740741
k( 14) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0740741
k( 15) = ( 0.3333333 0.5773503 0.5837357), wk = 0.0740741
k( 16) = ( 0.3333333 0.9622504 0.0000000), wk = 0.0740741
k( 17) = ( 0.3333333 0.9622504 0.2918678), wk = 0.0740741
k( 18) = ( 0.3333333 0.9622504 0.5837357), wk = 0.0740741
k( 19) = ( 0.6666667 0.3849002 0.0000000), wk = 0.0740741
k( 20) = ( 0.6666667 0.3849002 0.2918678), wk = 0.0740741
k( 21) = ( 0.6666667 0.3849002 0.5837357), wk = 0.0740741
k( 22) = ( 0.6666667 0.7698004 0.0000000), wk = 0.0740741
k( 23) = ( 0.6666667 0.7698004 0.2918678), wk = 0.0740741
k( 24) = ( 0.6666667 0.7698004 0.5837357), wk = 0.0740741
k( 25) = ( 0.6666667 1.1547005 0.0000000), wk = 0.0740741
k( 26) = ( 0.6666667 1.1547005 0.2918678), wk = 0.0740741
k( 27) = ( 0.6666667 1.1547005 0.5837357), wk = 0.0740741
Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.10 Mb ( 843, 8)
NL pseudopotentials 0.08 Mb ( 843, 6)
Each V/rho on FFT grid 0.24 Mb ( 15552)
Each G-vector array 0.05 Mb ( 6657)
G-vector shells 0.00 Mb ( 372)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.41 Mb ( 843, 32)
Each subspace H/S matrix 0.02 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 6, 8)
The potential is recalculated from file :
./MgB2.save/charge-density.dat
Starting wfc are 12 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.25E-11, avg # of iterations = 24.7
total cpu time spent up to now is 7.5 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev):
-4.8621 4.5223 7.9192 7.9192 9.1774 13.7912 13.7912 15.6719
k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev):
-4.0086 0.9521 8.1783 8.1783 14.1537 14.1537 14.9459 15.5160
k = 0.0000 0.0000 0.5837 ( 842 PWs) bands (ev):
-4.0086 0.9521 8.1783 8.1783 14.1537 14.1537 14.9459 15.5160
k = 0.0000 0.3849 0.0000 ( 838 PWs) bands (ev):
-2.9652 2.4587 5.7844 6.4012 10.8021 12.5241 12.7481 16.1060
k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev):
-2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926
k = 0.0000 0.3849 0.5837 ( 835 PWs) bands (ev):
-2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926
k = 0.0000 0.7698 0.0000 ( 838 PWs) bands (ev):
-2.9652 2.4587 5.7844 6.4012 10.8021 12.5241 12.7481 16.1060
k = 0.0000 0.7698 0.2919 ( 835 PWs) bands (ev):
-2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926
k = 0.0000 0.7698 0.5837 ( 835 PWs) bands (ev):
-2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926
k = 0.3333 0.1925 0.0000 ( 838 PWs) bands (ev):
-2.9652 2.4587 5.7844 6.4012 10.8021 12.5241 12.7481 16.1060
k = 0.3333 0.1925 0.2919 ( 835 PWs) bands (ev):
-2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926
k = 0.3333 0.1925 0.5837 ( 835 PWs) bands (ev):
-2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926
k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev):
0.3111 0.3111 1.6240 9.4092 9.4092 13.6712 13.6712 16.1304
k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev):
0.9735 0.9735 2.0974 6.2420 6.2420 11.5948 18.2936 18.2936
k = 0.3333 0.5774 0.5837 ( 843 PWs) bands (ev):
0.9735 0.9735 2.0974 6.2420 6.2420 11.5948 18.2936 18.2936
k = 0.3333 0.9623 0.0000 ( 838 PWs) bands (ev):
-2.9652 2.4587 5.7844 6.4012 10.8021 12.5241 12.7481 16.1060
k = 0.3333 0.9623 0.2919 ( 835 PWs) bands (ev):
-2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926
k = 0.3333 0.9623 0.5837 ( 835 PWs) bands (ev):
-2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926
k = 0.6667 0.3849 0.0000 ( 838 PWs) bands (ev):
-2.9652 2.4587 5.7844 6.4012 10.8021 12.5241 12.7481 16.1060
k = 0.6667 0.3849 0.2919 ( 835 PWs) bands (ev):
-2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926
k = 0.6667 0.3849 0.5837 ( 835 PWs) bands (ev):
-2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926
k = 0.6667 0.7698 0.0000 ( 838 PWs) bands (ev):
-2.9652 2.4587 5.7844 6.4012 10.8021 12.5241 12.7481 16.1060
k = 0.6667 0.7698 0.2919 ( 835 PWs) bands (ev):
-2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926
k = 0.6667 0.7698 0.5837 ( 835 PWs) bands (ev):
-2.1907 2.8817 3.1270 6.0437 9.4977 13.1187 16.4554 17.3926
k = 0.6667 1.1547 0.0000 ( 840 PWs) bands (ev):
0.3111 0.3111 1.6240 9.4092 9.4092 13.6712 13.6712 16.1304
k = 0.6667 1.1547 0.2919 ( 843 PWs) bands (ev):
0.9735 0.9735 2.0974 6.2420 6.2420 11.5948 18.2936 18.2936
k = 0.6667 1.1547 0.5837 ( 843 PWs) bands (ev):
0.9735 0.9735 2.0974 6.2420 6.2420 11.5948 18.2936 18.2936
the Fermi energy is 8.1754 ev
Writing output data file MgB2.save
init_run : 0.21s CPU 0.15s WALL ( 1 calls)
electrons : 14.56s CPU 7.33s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 14.56s CPU 7.33s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.01s WALL ( 27 calls)
cegterg : 13.21s CPU 6.65s WALL ( 45 calls)
Called by sum_band:
Called by *egterg:
h_psi : 12.86s CPU 6.48s WALL ( 738 calls)
g_psi : 0.14s CPU 0.07s WALL ( 666 calls)
cdiaghg : 0.26s CPU 0.13s WALL ( 693 calls)
Called by h_psi:
add_vuspsi : 0.08s CPU 0.04s WALL ( 738 calls)
General routines
calbec : 0.10s CPU 0.04s WALL ( 738 calls)
fft : 0.01s CPU 0.01s WALL ( 4 calls)
fftw : 11.82s CPU 5.93s WALL ( 6942 calls)
davcio : 0.00s CPU 0.00s WALL ( 27 calls)
Parallel routines
fft_scatter : 0.36s CPU 0.21s WALL ( 6946 calls)
PWSCF : 15.00s CPU 7.61s WALL
This run was terminated on: 16:14:13 21Jun2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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