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<div>Dear Manu Hedge,</div>
<div>I don't know what you mean by "perfect", anyway it seems to be that you still have almost overlapping atoms…</div>
<div>Best,</div>
<div>Giovanni</div>
<div><br>
</div>
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<div>On 20 Dec 2013, at 22:07, Manu Hegde wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
<div dir="ltr">
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks for your kind reply. Yeah I repeated this time by double checking my crystal coordinates with both VESTA and XRYSDYNE. It is perfect. Lorenzo, you are right I think. I will double
check my pseudopotentials now. Then I will run the calcuations. Here is my new input data and outfile, still SCF energies are out of order!<br>
<br>
&CONTROL<br>
calculation = 'scf' ,<br>
outdir = '/home/owner/' ,<br>
pseudo_dir = '/host/qexpress/espresso-5.0.2/pseudo/' ,<br>
prefix = 'ga2o3' ,<br>
/<br>
&SYSTEM<br>
ibrav = -12,<br>
A = 12.34 ,<br>
B = 3.08 ,<br>
C = 5.87 ,<br>
cosAB = 0 ,<br>
cosAC = -0.24 ,<br>
cosBC = 0 ,<br>
nat = 10,<br>
ntyp = 2,<br>
ecutwfc = 70 ,<br>
ecutrho = 840 ,<br>
nosym = .false. ,<br>
nbnd = 50,<br>
tot_charge = 0.000000,<br>
occupations = 'smearing' ,<br>
degauss = 0.001 ,<br>
exxdiv_treatment = 'gygi-baldereschi' ,<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 200,<br>
conv_thr = 5.D-14 ,<br>
startingpot = 'file' ,<br>
startingwfc = 'atomic' ,<br>
mixing_mode = 'local-TF' ,<br>
mixing_beta = 0.4 ,<br>
mixing_ndim = 10,<br>
diagonalization = 'david' ,<br>
/<br>
ATOMIC_SPECIES<br>
Ga 69.72300 Ga.pbe-mt_fhi.UPF <br>
O 15.99900 O.pbe-kjpaw.UPF <br>
ATOMIC_POSITIONS crystal <br>
Ga 0.091000000 0.000000000 0.794000000 1 0 1 <br>
Ga 0.090000000 0.000000000 0.795000000 1 0 1 <br>
Ga 0.342000000 0.000000000 0.686000000 1 0 1 <br>
Ga 0.341000000 0.000000000 0.686000000 1 0 1 <br>
O 0.163000000 0.000000000 0.109000000 1 0 1 <br>
O 0.167000000 0.000000000 0.101000000 1 0 1 <br>
O 0.495000000 0.000000000 0.257000000 1 0 1 <br>
O 0.496000000 0.000000000 0.255000000 1 0 1 <br>
O 0.826000000 0.000000000 0.436000000 1 0 1 <br>
O 0.828000000 0.000000000 0.436000000 1 0 1 <br>
K_POINTS gamma <br>
<br>
<br>
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Output file is<br>
<br>
<br>
<br>
Program PWSCF v.5.0.2 (svn rev. 9392) starts on 20Dec2013 at 10:49:16 <br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
URL <a href="http://www.quantum-espresso.org/">http://www.quantum-espresso.org</a>",
<br>
in publications or presentations arising from this work. More details at<br>
<a href="http://www.quantum-espresso.org/quote.php">http://www.quantum-espresso.org/quote.php</a><br>
<br>
Serial version<br>
<br>
Current dimensions of program PWSCF are:<br>
Max number of different atomic species (ntypx) = 10<br>
Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials (lmaxx) = 3<br>
Waiting for input...<br>
Reading input from standard input<br>
file Ga.pbe-mt_fhi.UPF: wavefunction(s) 4d 4f renormalized<br>
<br>
gamma-point specific algorithms are used<br>
<br>
G-vector sticks info<br>
--------------------<br>
sticks: dense smooth PW G-vecs: dense smooth PW<br>
Sum 9059 3023 749 600859 115693 14483<br>
Tot 4530 1512 375<br>
<br>
<br>
<br>
bravais-lattice index = -12<br>
lattice parameter (alat) = 23.3192 a.u.<br>
unit-cell volume = 1461.5653 (a.u.)^3<br>
number of atoms/cell = 10<br>
number of atomic types = 2<br>
number of electrons = 48.00<br>
number of Kohn-Sham states= 50<br>
kinetic-energy cutoff = 70.0000 Ry<br>
charge density cutoff = 840.0000 Ry<br>
convergence threshold = 5.0E-14<br>
mixing beta = 0.4000<br>
number of iterations used = 10 local-TF mixing<br>
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0)<br>
EXX-fraction = 0.00<br>
<br>
celldm(1)= 23.319220 celldm(2)= 0.249595 celldm(3)= 0.475689<br>
celldm(4)= 0.000000 celldm(5)= -0.240000 celldm(6)= 0.000000<br>
<br>
crystal axes: (cart. coord. in units of alat)<br>
a(1) = ( 1.000000 0.000000 0.000000 ) <br>
a(2) = ( 0.000000 0.249595 0.000000 ) <br>
a(3) = ( -0.114165 0.000000 0.461786 ) <br>
<br>
reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
b(1) = ( 1.000000 -0.000000 0.247226 ) <br>
b(2) = ( 0.000000 4.006494 -0.000000 ) <br>
b(3) = ( 0.000000 0.000000 2.165506 ) <br>
<br>
<br>
PseudoPot. # 1 for Ga read from file:<br>
/host/qexpress/espresso-5.0.2/pseudo/Ga.pbe-mt_fhi.UPF<br>
MD5 check sum: d2addd91d8bcf9a88adfbbdfd2637de8<br>
Pseudo is Norm-conserving, Zval = 3.0<br>
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2<br>
Using radial grid of 529 points, 3 beta functions with: <br>
l(1) = 1<br>
l(2) = 2<br>
l(3) = 3<br>
<br>
PseudoPot. # 2 for O read from file:<br>
/host/qexpress/espresso-5.0.2/pseudo/O.pbe-kjpaw.UPF<br>
MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a<br>
Pseudo is Projector augmented-wave + core cor, Zval = 6.0<br>
Generated using "atomic" code by A. Dal Corso (espresso distribution)<br>
Shape of augmentation charge: BESSEL<br>
Using radial grid of 1095 points, 4 beta functions with: <br>
l(1) = 0<br>
l(2) = 0<br>
l(3) = 1<br>
l(4) = 1<br>
Q(r) pseudized with 0 coefficients <br>
<br>
<br>
atomic species valence mass pseudopotential<br>
Ga 3.00 69.72300 Ga( 1.00)<br>
O 6.00 15.99900 O( 1.00)<br>
<br>
2 Sym. Ops. (no inversion) found<br>
<br>
<br>
<br>
Cartesian axes<br>
<br>
site n. atom positions (alat units)<br>
1 Ga tau( 1) = ( 0.0003527 0.0000000 0.3666579 )<br>
2 Ga tau( 2) = ( -0.0007614 0.0000000 0.3671197 )<br>
3 Ga tau( 3) = ( 0.2636826 0.0000000 0.3167851 )<br>
4 Ga tau( 4) = ( 0.2626826 0.0000000 0.3167851 )<br>
5 O tau( 5) = ( 0.1505560 0.0000000 0.0503347 )<br>
6 O tau( 6) = ( 0.1554693 0.0000000 0.0466404 )<br>
7 O tau( 7) = ( 0.4656595 0.0000000 0.1186790 )<br>
8 O tau( 8) = ( 0.4668878 0.0000000 0.1177554 )<br>
9 O tau( 9) = ( 0.7762239 0.0000000 0.2013386 )<br>
10 O tau( 10) = ( 0.7782239 0.0000000 0.2013386 )<br>
<br>
number of k points= 1 gaussian smearing, width (Ry)= 0.0010<br>
cart. coord. in units 2pi/alat<br>
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000<br>
<br>
Dense grid: 300430 G-vectors FFT dimensions: ( 216, 54, 108)<br>
<br>
Smooth grid: 57847 G-vectors FFT dimensions: ( 125, 32, 60)<br>
<br>
Largest allocated arrays est. size (Mb) dimensions<br>
Kohn-Sham Wavefunctions 5.53 Mb ( 7242, 50)<br>
NL pseudopotentials 11.93 Mb ( 7242, 108)<br>
Each V/rho on FFT grid 19.22 Mb (1259712)<br>
Each G-vector array 2.29 Mb ( 300430)<br>
G-vector shells 1.18 Mb ( 154426)<br>
Largest temporary arrays est. size (Mb) dimensions<br>
Auxiliary wavefunctions 11.05 Mb ( 7242, 200)<br>
Each subspace H/S matrix 0.31 Mb ( 200, 200)<br>
Each <psi_i|beta_j> matrix 0.04 Mb ( 108, 50)<br>
Arrays for rho mixing 192.22 Mb (1259712, 10)<br>
<br>
The initial density is read from file :<br>
/home/owner/ga2o3.save/charge-density.dat<br>
<br>
<br>
negative rho (up, down): 0.792E-04 0.000E+00<br>
Starting wfc are 88 atomic wfcs<br>
<br>
total cpu time spent up to now is 49.4 secs<br>
<br>
per-process dynamical memory: 185.0 Mb<br>
<br>
Self-consistent Calculation<br>
<br>
iteration # 1 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 1.00E-05, avg # of iterations = 17.0<br>
<br>
negative rho (up, down): 0.598E-05 0.000E+00<br>
<br>
total cpu time spent up to now is 75.3 secs<br>
<br>
total energy = 4938.29712853 Ry<br>
Harris-Foulkes estimate = 4938.22313787 Ry<br>
estimated scf accuracy < 0.41754104 Ry<br>
<br>
iteration # 2 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 8.70E-04, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 87.3 secs<br>
<br>
total energy = 4938.33592276 Ry<br>
Harris-Foulkes estimate = 4938.29279567 Ry<br>
estimated scf accuracy < 0.30683623 Ry<br>
<br>
iteration # 3 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 6.39E-04, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 101.0 secs<br>
<br>
total energy = 4938.39891566 Ry<br>
Harris-Foulkes estimate = 4938.32812563 Ry<br>
estimated scf accuracy < 0.16581632 Ry<br>
<br>
iteration # 4 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 3.45E-04, avg # of iterations = 2.0<br>
<br>
total cpu time spent up to now is 113.9 secs<br>
<br>
total energy = 4938.39312220 Ry<br>
Harris-Foulkes estimate = 4938.38608688 Ry<br>
estimated scf accuracy < 0.02721425 Ry<br>
<br>
iteration # 5 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 5.67E-05, avg # of iterations = 4.0<br>
<br>
total cpu time spent up to now is 127.2 secs<br>
<br>
total energy = 4938.39390580 Ry<br>
Harris-Foulkes estimate = 4938.39118343 Ry<br>
estimated scf accuracy < 0.01307994 Ry<br>
<br>
iteration # 6 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 2.72E-05, avg # of iterations = 5.0<br>
<br>
total cpu time spent up to now is 139.9 secs<br>
<br>
total energy = 4938.39616138 Ry<br>
Harris-Foulkes estimate = 4938.39184943 Ry<br>
estimated scf accuracy < 0.12816220 Ry<br>
<br>
iteration # 7 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 2.72E-05, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 152.2 secs<br>
<br>
total energy = 4938.39448062 Ry<br>
Harris-Foulkes estimate = 4938.39337459 Ry<br>
estimated scf accuracy < 0.01271195 Ry<br>
<br>
iteration # 8 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 2.65E-05, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 164.5 secs<br>
<br>
total energy = 4938.39419361 Ry<br>
Harris-Foulkes estimate = 4938.39378074 Ry<br>
estimated scf accuracy < 0.00996928 Ry<br>
<br>
iteration # 9 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 2.08E-05, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 176.9 secs<br>
<br>
total energy = 4938.39418124 Ry<br>
Harris-Foulkes estimate = 4938.39408487 Ry<br>
estimated scf accuracy < 0.00287607 Ry<br>
<br>
iteration # 10 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 5.99E-06, avg # of iterations = 8.0<br>
<br>
total cpu time spent up to now is 189.8 secs<br>
<br>
total energy = 4938.39434380 Ry<br>
Harris-Foulkes estimate = 4938.39404235 Ry<br>
estimated scf accuracy < 0.01438715 Ry<br>
<br>
iteration # 11 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 5.99E-06, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 202.2 secs<br>
<br>
total energy = 4938.39410947 Ry<br>
Harris-Foulkes estimate = 4938.39408264 Ry<br>
estimated scf accuracy < 0.00392466 Ry<br>
<br>
iteration # 12 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 5.99E-06, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 214.7 secs<br>
<br>
total energy = 4938.39412353 Ry<br>
Harris-Foulkes estimate = 4938.39409606 Ry<br>
estimated scf accuracy < 0.00220472 Ry<br>
<br>
iteration # 13 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 4.59E-06, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 227.1 secs<br>
<br>
total energy = 4938.39412742 Ry<br>
Harris-Foulkes estimate = 4938.39411648 Ry<br>
estimated scf accuracy < 0.00077585 Ry<br>
<br>
iteration # 14 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 1.62E-06, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 239.6 secs<br>
<br>
total energy = 4938.39412492 Ry<br>
Harris-Foulkes estimate = 4938.39412295 Ry<br>
estimated scf accuracy < 0.00007273 Ry<br>
<br>
iteration # 15 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 1.52E-07, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 252.0 secs<br>
<br>
total energy = 4938.39412350 Ry<br>
Harris-Foulkes estimate = 4938.39412342 Ry<br>
estimated scf accuracy < 0.00000313 Ry<br>
<br>
iteration # 16 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 6.53E-09, avg # of iterations = 5.0<br>
<br>
total cpu time spent up to now is 265.4 secs<br>
<br>
total energy = 4938.39412142 Ry<br>
Harris-Foulkes estimate = 4938.39412142 Ry<br>
estimated scf accuracy < 0.00000414 Ry<br>
<br>
iteration # 17 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 6.53E-09, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 277.8 secs<br>
<br>
total energy = 4938.39412145 Ry<br>
Harris-Foulkes estimate = 4938.39412142 Ry<br>
estimated scf accuracy < 0.00000408 Ry<br>
<br>
iteration # 18 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 6.53E-09, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 290.2 secs<br>
<br>
total energy = 4938.39412145 Ry<br>
Harris-Foulkes estimate = 4938.39412143 Ry<br>
estimated scf accuracy < 0.00000078 Ry<br>
<br>
iteration # 19 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 1.62E-09, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 302.7 secs<br>
<br>
total energy = 4938.39412144 Ry<br>
Harris-Foulkes estimate = 4938.39412144 Ry<br>
estimated scf accuracy < 0.00000018 Ry<br>
<br>
iteration # 20 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 3.76E-10, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 315.1 secs<br>
<br>
total energy = 4938.39412144 Ry<br>
Harris-Foulkes estimate = 4938.39412144 Ry<br>
estimated scf accuracy < 0.00000002 Ry<br>
<br>
iteration # 21 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 5.12E-11, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 327.5 secs<br>
<br>
total energy = 4938.39412144 Ry<br>
Harris-Foulkes estimate = 4938.39412144 Ry<br>
estimated scf accuracy < 3.1E-09 Ry<br>
<br>
iteration # 22 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 6.50E-12, avg # of iterations = 3.0<br>
<br>
total cpu time spent up to now is 340.0 secs<br>
<br>
total energy = 4938.39412144 Ry<br>
Harris-Foulkes estimate = 4938.39412144 Ry<br>
estimated scf accuracy < 2.0E-09 Ry<br>
<br>
iteration # 23 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 4.16E-12, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 352.4 secs<br>
<br>
total energy = 4938.39412144 Ry<br>
Harris-Foulkes estimate = 4938.39412144 Ry<br>
estimated scf accuracy < 6.7E-11 Ry<br>
<br>
iteration # 24 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 1.40E-13, avg # of iterations = 4.0<br>
<br>
total cpu time spent up to now is 366.1 secs<br>
<br>
total energy = 4938.39412144 Ry<br>
Harris-Foulkes estimate = 4938.39412144 Ry<br>
estimated scf accuracy < 2.8E-11 Ry<br>
<br>
iteration # 25 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 1.00E-13, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 378.6 secs<br>
<br>
total energy = 4938.39412144 Ry<br>
Harris-Foulkes estimate = 4938.39412144 Ry<br>
estimated scf accuracy < 1.1E-12 Ry<br>
<br>
iteration # 26 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 1.00E-13, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 391.0 secs<br>
<br>
total energy = 4938.39412144 Ry<br>
Harris-Foulkes estimate = 4938.39412144 Ry<br>
estimated scf accuracy < 9.0E-13 Ry<br>
<br>
iteration # 27 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 1.00E-13, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 403.5 secs<br>
<br>
total energy = 4938.39412144 Ry<br>
Harris-Foulkes estimate = 4938.39412144 Ry<br>
estimated scf accuracy < 2.0E-13 Ry<br>
<br>
iteration # 28 ecut= 70.00 Ry beta=0.40<br>
Davidson diagonalization with overlap<br>
ethr = 1.00E-13, avg # of iterations = 1.0<br>
<br>
total cpu time spent up to now is 414.3 secs<br>
<br>
End of self-consistent calculation<br>
<br>
k = 0.0000 0.0000 0.0000 ( 7242 PWs) bands (ev):<br>
<br>
-90.2908 -90.0412 -89.8349 -89.8224 -89.6488 -89.4214 -86.0207 -85.9975<br>
-85.7751 -40.1704 -39.8801 -39.5302 -10.6308 -9.5392 -2.5414 -1.9632<br>
-1.1054 -0.2253 0.7544 1.2391 1.9599 2.6234 2.7093 2.7309<br>
2.7639 3.0767 3.4409 3.4782 4.6520 5.1184 5.8085 6.0575<br>
6.1719 6.4130 7.0001 7.5031 8.2702 8.3526 8.5260 8.5755<br>
8.7028 8.8727 9.0694 9.3255 9.3593 10.2785 10.3479 10.9827<br>
11.0547 11.5075<br>
<br>
the Fermi energy is 2.7474 ev<br>
<br>
! total energy = 4938.39412144 Ry<br>
Harris-Foulkes estimate = 4938.39412144 Ry<br>
estimated scf accuracy < 4.8E-14 Ry<br>
<br>
The total energy is the sum of the following terms:<br>
<br>
one-electron contribution = -416.33496719 Ry<br>
hartree contribution = 170.32220332 Ry<br>
xc contribution = -53.05139715 Ry<br>
ewald contribution = 5293.56350757 Ry<br>
one-center paw contrib. = -56.10496582 Ry<br>
smearing contrib. (-TS) = -0.00025929 Ry<br>
<br>
convergence has been achieved in 28 iterations<br>
<br>
Writing output data file ga2o3.save<br>
<br>
init_run : 48.14s CPU 48.76s WALL ( 1 calls)<br>
electrons : 355.54s CPU 364.84s WALL ( 1 calls)<br>
<br>
Called by init_run:<br>
wfcinit : 2.04s CPU 2.12s WALL ( 1 calls)<br>
potinit : 2.63s CPU 2.95s WALL ( 1 calls)<br>
<br>
Called by electrons:<br>
c_bands : 78.83s CPU 79.80s WALL ( 28 calls)<br>
sum_band : 90.95s CPU 93.75s WALL ( 28 calls)<br>
v_of_rho : 53.06s CPU 54.56s WALL ( 29 calls)<br>
newd : 78.22s CPU 80.58s WALL ( 29 calls)<br>
mix_rho : 39.71s CPU 39.85s WALL ( 28 calls)<br>
<br>
Called by c_bands:<br>
init_us_2 : 0.96s CPU 0.98s WALL ( 57 calls)<br>
regterg : 76.77s CPU 77.74s WALL ( 28 calls)<br>
<br>
Called by *egterg:<br>
h_psi : 47.51s CPU 47.74s WALL ( 97 calls)<br>
s_psi : 3.90s CPU 3.92s WALL ( 97 calls)<br>
g_psi : 0.27s CPU 0.27s WALL ( 68 calls)<br>
rdiaghg : 0.85s CPU 0.88s WALL ( 96 calls)<br>
<br>
Called by h_psi:<br>
add_vuspsi : 8.73s CPU 8.76s WALL ( 97 calls)<br>
<br>
General routines<br>
calbec : 13.45s CPU 13.51s WALL ( 125 calls)<br>
fft : 30.15s CPU 30.24s WALL ( 459 calls)<br>
ffts : 13.17s CPU 13.21s WALL ( 1438 calls)<br>
fftw : 23.57s CPU 23.68s WALL ( 4118 calls)<br>
interpolate : 4.85s CPU 5.08s WALL ( 57 calls)<br>
davcio : 0.02s CPU 0.66s WALL ( 28 calls)<br>
<br>
<br>
PAW routines<br>
PAW_pot : 15.48s CPU 15.52s WALL ( 29 calls)<br>
PAW_ddot : 9.30s CPU 9.32s WALL ( 1343 calls)<br>
PAW_symme : 0.00s CPU 0.00s WALL ( 56 calls)<br>
<br>
PWSCF : 6m44.07s CPU 6m54.45s WALL<br>
<br>
<br>
This run was terminated on: 10:56:10 20Dec2013 <br>
<br>
=------------------------------------------------------------------------------=<br>
JOB DONE.<br>
=------------------------------------------------------------------------------=<br>
<br>
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Regards,<br>
</div>
<div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Manu<br>
</div>
</div>
<div class="gmail_extra"><br>
<br>
<div class="gmail_quote">On Fri, Dec 20, 2013 at 7:28 AM, Paolo Giannozzi <span dir="ltr">
<<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Your input data is still wrong. What is the distance<br>
between atoms 1 and 2 in your list? (hint: 0.015 A)<br>
<span class="HOEnZb"><font color="#888888"><br>
P.<br>
--<br>
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax
<a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
</font></span>
<div class="HOEnZb">
<div class="h5"><br>
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