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Program PWSCF v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:10:27
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 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
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:
/home/pietro/espresso-svn/tempdir/chainH2.save/
============================================================
| pseudopotential report for atomic species: 1 |
| pseudo potential version 7 3 2 |
------------------------------------------------------------
| hydrogen PBE exchange-corr |
| z = 1. zv( 1) = 1. exfact = 5.00000 |
| ifpcor = 0 atomic energy = -0.91772 Ry |
| index orbital occupation energy |
| 1 100 1.00 -0.48 |
| rinner = 0.5000 |
| new generation scheme: |
| nbeta = 1 kkbeta = 271 rcloc = 0.6000 |
| ibeta l epsilon rcut |
| 1 0 -0.48 0.80 |
============================================================
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 152 152 44 4138 4138 612
Max 153 153 45 4141 4141 617
Sum 305 305 89 8279 8279 1229
bravais-lattice index = 6
lattice parameter (alat) = 7.0000 a.u.
unit-cell volume = 686.0000 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 1
number of electrons = 12.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 7.000000 celldm(2)= 1.000000 celldm(3)= 1.000000
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) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 2.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 0.500000 )
PseudoPot. # 1 for hy read from file:
/home/pietro/espresso-svn/pseudo/H_US.van
MD5 check sum: a9a9bfe98ff56cf4de197d71fc46bb44
Pseudo is Ultrasoft, Zval = 1.0
Generated by Vanderbilt code, v. 7.3.2
Using radial grid of 399 points, 1 beta functions with:
l(1) = 0
Q(r) pseudized with 8 coefficients, rinner = 0.500
atomic species valence mass pseudopotential
H 1.00 1.00000 hy( 1.00)
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 H tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 H tau( 2) = ( 0.0000000 0.0000000 0.2000000 )
3 H tau( 3) = ( 0.0000000 0.0000000 0.4000000 )
4 H tau( 4) = ( 0.0000000 0.0000000 0.6000000 )
5 H tau( 5) = ( 0.0000000 0.0000000 0.8000000 )
6 H tau( 6) = ( 0.0000000 0.0000000 1.0000000 )
7 H tau( 7) = ( 0.0000000 0.0000000 1.2000000 )
8 H tau( 8) = ( 0.0000000 0.0000000 1.4000000 )
9 H tau( 9) = ( 0.0000000 0.0000000 1.6000000 )
10 H tau( 10) = ( 0.0000000 0.0000000 1.8000000 )
11 H tau( 11) = ( 0.3500000 0.3500000 0.8900000 )
12 H tau( 12) = ( 0.3500000 0.3500000 1.1100000 )
number of k points= 21 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0952381
k( 2) = ( 0.0000000 0.0000000 0.0125000), wk = 0.0952381
k( 3) = ( 0.0000000 0.0000000 0.0250000), wk = 0.0952381
k( 4) = ( 0.0000000 0.0000000 0.0375000), wk = 0.0952381
k( 5) = ( 0.0000000 0.0000000 0.0500000), wk = 0.0952381
k( 6) = ( 0.0000000 0.0000000 0.0625000), wk = 0.0952381
k( 7) = ( 0.0000000 0.0000000 0.0750000), wk = 0.0952381
k( 8) = ( 0.0000000 0.0000000 0.0875000), wk = 0.0952381
k( 9) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0952381
k( 10) = ( 0.0000000 0.0000000 0.1125000), wk = 0.0952381
k( 11) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0952381
k( 12) = ( 0.0000000 0.0000000 0.1375000), wk = 0.0952381
k( 13) = ( 0.0000000 0.0000000 0.1500000), wk = 0.0952381
k( 14) = ( 0.0000000 0.0000000 0.1625000), wk = 0.0952381
k( 15) = ( 0.0000000 0.0000000 0.1750000), wk = 0.0952381
k( 16) = ( 0.0000000 0.0000000 0.1875000), wk = 0.0952381
k( 17) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0952381
k( 18) = ( 0.0000000 0.0000000 0.2125000), wk = 0.0952381
k( 19) = ( 0.0000000 0.0000000 0.2250000), wk = 0.0952381
k( 20) = ( 0.0000000 0.0000000 0.2375000), wk = 0.0952381
k( 21) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0952381
Dense grid: 8279 G-vectors FFT dimensions: ( 20, 20, 40)
Estimated max dynamical RAM per process > 2.79MB
Estimated total allocated dynamical RAM > 5.58MB
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/chainH2.save/charge-density.dat
negative rho (up, down): 4.072E-04 0.000E+00
Starting wfc are 12 randomized atomic wfcs + 8 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 8.33E-09, avg # of iterations = 18.7
total cpu time spent up to now is 2.2 secs
End of band structure calculation
k = 0.0000 0.0000 0.0000 ( 983 PWs) bands (ev):
-15.2095 -12.5870 -12.4632 -7.2539 -4.3144 -4.1350 2.3728 2.7327
5.1292 5.9919 7.3790 7.5461 8.0003 8.7550 8.8374 9.4581
9.4963 10.2814 10.3025 10.7922
k = 0.0000 0.0000 0.0125 ( 983 PWs) bands (ev):
-15.2078 -12.6713 -12.3757 -7.2552 -4.5023 -3.9423 2.3591 2.7491
5.1302 5.9936 7.3116 7.6155 7.9992 8.6639 8.9343 9.0865
9.8559 10.0862 10.5161 10.7600
k = 0.0000 0.0000 0.0250 ( 988 PWs) bands (ev):
-15.2033 -12.7940 -12.2430 -7.2596 -4.7527 -3.6783 2.3237 2.7925
5.1332 5.9986 7.1996 7.7320 7.9952 8.5487 8.6993 9.0677
9.8511 10.2575 10.6827 10.7570
k = 0.0000 0.0000 0.0375 ( 992 PWs) bands (ev):
-15.1949 -12.9175 -12.1028 -7.2664 -5.0022 -3.4043 2.2769 2.8526
5.1380 6.0069 7.0824 7.8464 7.9859 8.3274 8.4417 9.2076
9.6497 10.5859 10.6008 11.0309
k = 0.0000 0.0000 0.0500 ( 1000 PWs) bands (ev):
-15.1832 -13.0389 -11.9608 -7.2779 -5.2465 -3.1250 2.2253 2.9226
5.1441 6.0185 6.9635 7.8321 7.9663 8.0956 8.3496 9.3519
9.4495 10.4826 10.8976 11.3561
k = 0.0000 0.0000 0.0625 ( 1008 PWs) bands (ev):
-15.1681 -13.1574 -11.8125 -7.2929 -5.4839 -2.8412 2.1727 2.9987
5.1510 6.0335 6.8395 7.5205 7.9294 8.1765 8.2802 9.2547
9.5001 10.3783 11.1474 11.7267
k = 0.0000 0.0000 0.0750 ( 1004 PWs) bands (ev):
-15.1497 -13.2712 -11.6607 -7.3129 -5.7124 -2.5532 2.1210 3.0790
5.1575 6.0517 6.6962 7.1916 7.8706 8.2382 8.3032 9.0687
9.6514 10.2760 11.3677 11.9225
k = 0.0000 0.0000 0.0875 ( 1004 PWs) bands (ev):
-15.1279 -13.3833 -11.5055 -7.3413 -5.9298 -2.2613 2.0713 3.1618
5.1618 6.0733 6.4960 6.9265 7.7933 8.2201 8.4238 8.9021
9.8037 10.1788 11.5678 12.0725
k = 0.0000 0.0000 0.1000 ( 1004 PWs) bands (ev):
-15.1028 -13.4922 -11.3470 -7.3810 -6.1327 -1.9655 2.0241 3.2462
5.1605 6.0981 6.2147 6.7574 7.7054 8.2180 8.4843 8.8049
9.9434 10.1012 11.7497 12.2270
k = 0.0000 0.0000 0.1125 ( 996 PWs) bands (ev):
-15.0743 -13.5978 -11.1853 -7.4359 -6.3157 -1.6660 1.9800 3.3314
5.1459 5.8959 6.1261 6.6504 7.6130 8.2258 8.4023 8.8590
9.9530 10.1612 11.9099 12.3855
k = 0.0000 0.0000 0.1250 ( 1000 PWs) bands (ev):
-15.0449 -13.7000 -11.0204 -7.5122 -6.4755 -1.3630 1.9388 3.4165
5.0936 5.5947 6.1574 6.5751 7.5195 8.2399 8.2520 8.9893
9.8748 10.3168 12.0370 12.5478
k = 0.0000 0.0000 0.1375 ( 1000 PWs) bands (ev):
-15.0098 -13.7989 -10.8524 -7.6133 -6.6065 -1.0564 1.9015 3.5007
4.9365 5.3890 6.1917 6.5220 7.4269 8.0896 8.2580 9.1401
9.7926 10.4847 12.1064 12.6985
k = 0.0000 0.0000 0.1500 ( 1008 PWs) bands (ev):
-14.9713 -13.8943 -10.6814 -7.7409 -6.7081 -0.7476 1.8679 3.5830
4.6546 5.3021 6.2291 6.4885 7.3362 7.9273 8.2788 9.2992
9.7139 10.6580 12.0848 12.6760
k = 0.0000 0.0000 0.1625 ( 1008 PWs) bands (ev):
-14.9296 -13.9864 -10.5075 -7.8912 -6.7825 -0.4344 1.8382 3.6624
4.3226 5.2606 6.2693 6.4740 7.2482 7.7687 8.3012 9.4633
9.6404 10.8354 11.9798 12.7138
k = 0.0000 0.0000 0.1750 ( 1008 PWs) bands (ev):
-14.8846 -14.0751 -10.3307 -8.0589 -6.8356 -0.1182 1.8125 3.7375
3.9770 5.2295 6.3122 6.4782 7.1636 7.6152 8.3242 9.5732
9.6308 11.0166 11.8308 12.7749
k = 0.0000 0.0000 0.1875 ( 1008 PWs) bands (ev):
-14.8364 -14.1602 -10.1514 -8.2381 -6.8729 0.2006 1.7912 3.6276
3.8074 5.2002 6.3574 6.5005 7.0828 7.4681 8.3467 9.5134
9.8008 11.2014 11.6628 12.8363
k = 0.0000 0.0000 0.2000 ( 1000 PWs) bands (ev):
-14.7851 -14.2417 -9.9698 -8.4243 -6.8988 0.5212 1.7747 3.2797
3.8690 5.1719 6.4042 6.5399 7.0068 7.3279 8.3677 9.4620
9.9725 11.3897 11.4872 12.8894
k = 0.0000 0.0000 0.2125 ( 1008 PWs) bands (ev):
-14.7309 -14.3194 -9.7866 -8.6134 -6.9165 0.8415 1.7640 2.9349
3.9207 5.1454 6.4512 6.5949 6.9370 7.1956 8.3858 9.4201
10.1439 11.3100 11.5814 12.8034
k = 0.0000 0.0000 0.2250 ( 1012 PWs) bands (ev):
-14.6764 -14.3926 -9.6035 -8.8021 -6.9287 1.1555 1.7634 2.5959
3.9601 5.1237 6.4955 6.6636 6.8763 7.0723 8.4000 9.3890
10.3113 11.1374 11.7764 12.5924
k = 0.0000 0.0000 0.2375 ( 1012 PWs) bands (ev):
-14.6208 -14.4583 -9.4271 -8.9822 -6.9352 1.4338 1.7958 2.2698
3.9849 5.1094 6.5307 6.7427 6.8313 6.9607 8.4090 9.3699
10.4616 10.9836 11.9742 12.3849
k = 0.0000 0.0000 0.2500 ( 1012 PWs) bands (ev):
-14.5869 -14.4956 -9.3162 -9.0944 -6.9373 1.5559 1.9139 2.0244
3.9934 5.1043 6.5451 6.8040 6.8136 6.8886 8.4122 9.3634
10.5380 10.9060 12.1518 12.2041
Writing output data file chainH2.save
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 2.08s CPU 2.12s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 2.08s CPU 2.12s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
newd : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 21 calls)
cegterg : 2.00s CPU 2.03s WALL ( 28 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.56s CPU 0.57s WALL ( 442 calls)
s_psi : 0.04s CPU 0.05s WALL ( 442 calls)
g_psi : 0.02s CPU 0.01s WALL ( 393 calls)
cdiaghg : 0.54s CPU 0.53s WALL ( 414 calls)
Called by h_psi:
h_psi:pot : 0.56s CPU 0.56s WALL ( 442 calls)
h_psi:calbec : 0.07s CPU 0.06s WALL ( 442 calls)
vloc_psi : 0.47s CPU 0.46s WALL ( 442 calls)
add_vuspsi : 0.02s CPU 0.05s WALL ( 442 calls)
General routines
calbec : 0.07s CPU 0.06s WALL ( 442 calls)
fft : 0.00s CPU 0.00s WALL ( 11 calls)
fftw : 0.43s CPU 0.39s WALL ( 9872 calls)
davcio : 0.00s CPU 0.00s WALL ( 21 calls)
Parallel routines
fft_scatter : 0.12s CPU 0.10s WALL ( 9883 calls)
PWSCF : 2.22s CPU 2.26s WALL
This run was terminated on: 10:10:29 8Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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