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--------------------------------------------------------------------------
[[49651,1],1]: A high-performance Open MPI point-to-point messaging module
was unable to find any relevant network interfaces:
Module: OpenFabrics (openib)
Host: bionano2
Another transport will be used instead, although this may result in
lower performance.
NOTE: You can disable this warning by setting the MCA parameter
btl_base_warn_component_unused to 0.
--------------------------------------------------------------------------
Program PROJWFC v.6.4.1 starts on 12Nov2019 at 17:40:57
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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 8 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 8
Reading xml data from directory:
/home/giannozz/q-e-mio/tempdir/Pt.save/
Message from routine qexsd_readschema :
input info not found or not readable in xml file
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 59 27 10 856 278 57
Max 60 28 11 859 280 58
Sum 475 223 85 6855 2229 459
Check: negative core charge= -0.000004
Gaussian broadening (read from file): ngauss,degauss= -1 0.020000
Calling projwave ....
linear algebra parallelized on 4 procs
Problem Sizes
natomwfc = 12
nx = 6
nbnd = 18
nkstot = 8
npwx = 34
nkb = 26
Atomic states used for projection
(read from pseudopotential files):
state # 1: atom 1 (Pt ), wfc 1 (l=2 j=1.5 m_j=-1.5)
state # 2: atom 1 (Pt ), wfc 1 (l=2 j=1.5 m_j=-0.5)
state # 3: atom 1 (Pt ), wfc 1 (l=2 j=1.5 m_j= 0.5)
state # 4: atom 1 (Pt ), wfc 1 (l=2 j=1.5 m_j= 1.5)
state # 5: atom 1 (Pt ), wfc 2 (l=2 j=2.5 m_j=-2.5)
state # 6: atom 1 (Pt ), wfc 2 (l=2 j=2.5 m_j=-1.5)
state # 7: atom 1 (Pt ), wfc 2 (l=2 j=2.5 m_j=-0.5)
state # 8: atom 1 (Pt ), wfc 2 (l=2 j=2.5 m_j= 0.5)
state # 9: atom 1 (Pt ), wfc 2 (l=2 j=2.5 m_j= 1.5)
state # 10: atom 1 (Pt ), wfc 2 (l=2 j=2.5 m_j= 2.5)
state # 11: atom 1 (Pt ), wfc 3 (l=0 j=0.5 m_j=-0.5)
state # 12: atom 1 (Pt ), wfc 3 (l=0 j=0.5 m_j= 0.5)
k = 0.0000000000 0.0000000000 0.0000000000
==== e( 1) = 7.27276 eV ====
psi = 0.495*[# 11]+0.495*[# 12]
|psi|^2 = 0.991
==== e( 2) = 7.27276 eV ====
psi = 0.495*[# 11]+0.495*[# 12]
|psi|^2 = 0.991
==== e( 3) = 13.29709 eV ====
psi = 0.208*[# 1]+0.208*[# 2]+0.208*[# 3]+0.208*[# 4]+0.042*[# 7]
+0.042*[# 8]+0.035*[# 5]+0.035*[# 10]+0.007*[# 6]+0.007*[# 9]
|psi|^2 = 0.999
==== e( 4) = 13.29709 eV ====
psi = 0.208*[# 1]+0.208*[# 2]+0.208*[# 3]+0.208*[# 4]+0.042*[# 7]
+0.042*[# 8]+0.035*[# 5]+0.035*[# 10]+0.007*[# 6]+0.007*[# 9]
|psi|^2 = 0.999
==== e( 5) = 13.29709 eV ====
psi = 0.208*[# 1]+0.208*[# 2]+0.208*[# 3]+0.208*[# 4]+0.042*[# 7]
+0.042*[# 8]+0.035*[# 5]+0.035*[# 10]+0.007*[# 6]+0.007*[# 9]
|psi|^2 = 0.999
==== e( 6) = 13.29709 eV ====
psi = 0.208*[# 1]+0.208*[# 2]+0.208*[# 3]+0.208*[# 4]+0.042*[# 7]
+0.042*[# 8]+0.035*[# 5]+0.035*[# 10]+0.007*[# 6]+0.007*[# 9]
|psi|^2 = 0.999
==== e( 7) = 14.29074 eV ====
psi = 0.416*[# 6]+0.416*[# 9]+0.083*[# 5]+0.083*[# 10]
|psi|^2 = 0.999
==== e( 8) = 14.29074 eV ====
psi = 0.416*[# 6]+0.416*[# 9]+0.083*[# 5]+0.083*[# 10]
|psi|^2 = 0.999
==== e( 9) = 16.11862 eV ====
psi = 0.208*[# 7]+0.208*[# 8]+0.173*[# 5]+0.173*[# 10]+0.042*[# 1]
+0.042*[# 2]+0.042*[# 3]+0.042*[# 4]+0.035*[# 6]+0.035*[# 9]
|psi|^2 = 1.000
==== e( 10) = 16.11862 eV ====
psi = 0.208*[# 7]+0.208*[# 8]+0.173*[# 5]+0.173*[# 10]+0.042*[# 1]
+0.042*[# 2]+0.042*[# 3]+0.042*[# 4]+0.035*[# 6]+0.035*[# 9]
|psi|^2 = 1.000
==== e( 11) = 16.11862 eV ====
psi = 0.208*[# 7]+0.208*[# 8]+0.173*[# 5]+0.173*[# 10]+0.042*[# 1]
+0.042*[# 2]+0.042*[# 3]+0.042*[# 4]+0.035*[# 6]+0.035*[# 9]
|psi|^2 = 1.000
==== e( 12) = 16.11862 eV ====
psi = 0.208*[# 7]+0.208*[# 8]+0.173*[# 5]+0.173*[# 10]+0.042*[# 1]
+0.042*[# 2]+0.042*[# 3]+0.042*[# 4]+0.035*[# 6]+0.035*[# 9]
|psi|^2 = 1.000
==== e( 13) = 34.84033 eV ====
|psi|^2 = 0.000
==== e( 14) = 34.84033 eV ====
|psi|^2 = 0.000
==== e( 15) = 38.36118 eV ====
|psi|^2 = 0.000
==== e( 16) = 38.36118 eV ====
|psi|^2 = 0.000
==== e( 17) = 39.65410 eV ====
|psi|^2 = 0.000
==== e( 18) = 39.65410 eV ====
|psi|^2 = 0.000
k = 0.1000000000 0.0000000000 0.0000000000
==== e( 1) = 7.40604 eV ====
psi = 0.495*[# 11]+0.495*[# 12]
|psi|^2 = 0.991
==== e( 2) = 7.40604 eV ====
psi = 0.495*[# 11]+0.495*[# 12]
|psi|^2 = 0.991
==== e( 3) = 13.26510 eV ====
psi = 0.205*[# 1]+0.205*[# 2]+0.205*[# 3]+0.205*[# 4]+0.043*[# 7]
+0.043*[# 8]+0.037*[# 5]+0.037*[# 10]+0.009*[# 6]+0.009*[# 9]
|psi|^2 = 0.999
==== e( 4) = 13.26510 eV ====
psi = 0.205*[# 1]+0.205*[# 2]+0.205*[# 3]+0.205*[# 4]+0.043*[# 7]
+0.043*[# 8]+0.037*[# 5]+0.037*[# 10]+0.009*[# 6]+0.009*[# 9]
|psi|^2 = 0.999
==== e( 5) = 13.35398 eV ====
psi = 0.210*[# 1]+0.210*[# 2]+0.210*[# 3]+0.210*[# 4]+0.039*[# 7]
+0.039*[# 8]+0.033*[# 5]+0.033*[# 10]+0.007*[# 6]+0.007*[# 9]
|psi|^2 = 0.999
==== e( 6) = 13.35398 eV ====
psi = 0.210*[# 1]+0.210*[# 2]+0.210*[# 3]+0.210*[# 4]+0.039*[# 7]
+0.039*[# 8]+0.033*[# 5]+0.033*[# 10]+0.007*[# 6]+0.007*[# 9]
|psi|^2 = 0.999
==== e( 7) = 14.31453 eV ====
psi = 0.414*[# 6]+0.414*[# 9]+0.083*[# 5]+0.083*[# 10]+0.001*[# 1]
+0.001*[# 2]+0.001*[# 3]+0.001*[# 4]
|psi|^2 = 0.999
==== e( 8) = 14.31453 eV ====
psi = 0.414*[# 6]+0.414*[# 9]+0.083*[# 5]+0.083*[# 10]+0.001*[# 1]
+0.001*[# 2]+0.001*[# 3]+0.001*[# 4]
|psi|^2 = 0.999
==== e( 9) = 16.03303 eV ====
psi = 0.210*[# 7]+0.210*[# 8]+0.175*[# 5]+0.175*[# 10]+0.039*[# 1]
+0.039*[# 2]+0.039*[# 3]+0.039*[# 4]+0.035*[# 6]+0.035*[# 9]
|psi|^2 = 1.000
==== e( 10) = 16.03303 eV ====
psi = 0.210*[# 7]+0.210*[# 8]+0.175*[# 5]+0.175*[# 10]+0.039*[# 1]
+0.039*[# 2]+0.039*[# 3]+0.039*[# 4]+0.035*[# 6]+0.035*[# 9]
|psi|^2 = 1.000
==== e( 11) = 16.15012 eV ====
psi = 0.206*[# 7]+0.206*[# 8]+0.172*[# 5]+0.172*[# 10]+0.044*[# 1]
+0.044*[# 2]+0.044*[# 3]+0.044*[# 4]+0.034*[# 6]+0.034*[# 9]
|psi|^2 = 1.000
==== e( 12) = 16.15012 eV ====
psi = 0.206*[# 7]+0.206*[# 8]+0.172*[# 5]+0.172*[# 10]+0.044*[# 1]
+0.044*[# 2]+0.044*[# 3]+0.044*[# 4]+0.034*[# 6]+0.034*[# 9]
|psi|^2 = 1.000
==== e( 13) = 35.02258 eV ====
|psi|^2 = 0.000
==== e( 14) = 35.02258 eV ====
|psi|^2 = 0.000
==== e( 15) = 38.07556 eV ====
|psi|^2 = 0.000
==== e( 16) = 38.07556 eV ====
|psi|^2 = 0.000
==== e( 17) = 39.12531 eV ====
|psi|^2 = 0.000
==== e( 18) = 39.12531 eV ====
|psi|^2 = 0.000
k = 1.0000000000 0.0000000000 0.0000000000
==== e( 1) = 10.44152 eV ====
psi = 0.125*[# 7]+0.125*[# 8]+0.106*[# 1]+0.106*[# 2]+0.106*[# 3]
+0.106*[# 4]+0.104*[# 5]+0.104*[# 10]+0.037*[# 11]+0.037*[# 12]
+0.021*[# 6]+0.021*[# 9]
|psi|^2 = 0.998
==== e( 2) = 10.44152 eV ====
psi = 0.125*[# 7]+0.125*[# 8]+0.106*[# 1]+0.106*[# 2]+0.106*[# 3]
+0.106*[# 4]+0.104*[# 5]+0.104*[# 10]+0.037*[# 11]+0.037*[# 12]
+0.021*[# 6]+0.021*[# 9]
|psi|^2 = 0.998
==== e( 3) = 10.87289 eV ====
psi = 0.130*[# 6]+0.130*[# 9]+0.121*[# 1]+0.121*[# 2]+0.121*[# 3]
+0.121*[# 4]+0.071*[# 5]+0.071*[# 10]+0.057*[# 7]+0.057*[# 8]
|psi|^2 = 0.998
==== e( 4) = 10.87289 eV ====
psi = 0.130*[# 6]+0.130*[# 9]+0.121*[# 1]+0.121*[# 2]+0.121*[# 3]
+0.121*[# 4]+0.071*[# 5]+0.071*[# 10]+0.057*[# 7]+0.057*[# 8]
|psi|^2 = 0.998
==== e( 5) = 17.37370 eV ====
psi = 0.125*[# 1]+0.125*[# 2]+0.125*[# 3]+0.125*[# 4]+0.087*[# 7]
+0.087*[# 8]+0.085*[# 5]+0.085*[# 10]+0.078*[# 6]+0.078*[# 9]
|psi|^2 = 1.000
==== e( 6) = 17.37370 eV ====
psi = 0.125*[# 1]+0.125*[# 2]+0.125*[# 3]+0.125*[# 4]+0.087*[# 7]
+0.087*[# 8]+0.085*[# 5]+0.085*[# 10]+0.078*[# 6]+0.078*[# 9]
|psi|^2 = 1.000
==== e( 7) = 17.67677 eV ====
psi = 0.139*[# 1]+0.139*[# 2]+0.139*[# 3]+0.139*[# 4]+0.110*[# 7]
+0.110*[# 8]+0.092*[# 5]+0.092*[# 10]+0.018*[# 6]+0.018*[# 9]
+0.002*[# 11]+0.002*[# 12]
|psi|^2 = 0.999
==== e( 8) = 17.67677 eV ====
psi = 0.139*[# 1]+0.139*[# 2]+0.139*[# 3]+0.139*[# 4]+0.110*[# 7]
+0.110*[# 8]+0.092*[# 5]+0.092*[# 10]+0.018*[# 6]+0.018*[# 9]
+0.002*[# 11]+0.002*[# 12]
|psi|^2 = 0.999
==== e( 9) = 18.65866 eV ====
psi = 0.250*[# 6]+0.250*[# 9]+0.135*[# 5]+0.135*[# 10]+0.106*[# 7]
+0.106*[# 8]+0.004*[# 1]+0.004*[# 2]+0.004*[# 3]+0.004*[# 4]
|psi|^2 = 1.000
==== e( 10) = 18.65866 eV ====
psi = 0.250*[# 6]+0.250*[# 9]+0.135*[# 5]+0.135*[# 10]+0.106*[# 7]
+0.106*[# 8]+0.004*[# 1]+0.004*[# 2]+0.004*[# 3]+0.004*[# 4]
|psi|^2 = 1.000
==== e( 11) = 19.10272 eV ====
|psi|^2 = 0.000
==== e( 12) = 19.10272 eV ====
|psi|^2 = 0.000
==== e( 13) = 26.26865 eV ====
psi = 0.444*[# 11]+0.444*[# 12]+0.014*[# 7]+0.014*[# 8]+0.012*[# 5]
+0.012*[# 10]+0.005*[# 1]+0.005*[# 2]+0.005*[# 3]+0.005*[# 4]
+0.002*[# 6]+0.002*[# 9]
|psi|^2 = 0.964
==== e( 14) = 26.26865 eV ====
psi = 0.444*[# 11]+0.444*[# 12]+0.014*[# 7]+0.014*[# 8]+0.012*[# 5]
+0.012*[# 10]+0.005*[# 1]+0.005*[# 2]+0.005*[# 3]+0.005*[# 4]
+0.002*[# 6]+0.002*[# 9]
|psi|^2 = 0.964
==== e( 15) = 28.73755 eV ====
|psi|^2 = 0.000
==== e( 16) = 28.73755 eV ====
|psi|^2 = 0.000
==== e( 17) = 30.28077 eV ====
|psi|^2 = 0.000
==== e( 18) = 30.28077 eV ====
|psi|^2 = 0.000
k = 0.4000000000 0.2000000000 0.1000000000
==== e( 1) = 9.65964 eV ====
psi = 0.442*[# 11]+0.442*[# 12]+0.012*[# 1]+0.012*[# 2]+0.012*[# 3]
+0.012*[# 4]+0.012*[# 6]+0.012*[# 9]+0.010*[# 5]+0.010*[# 10]
+0.009*[# 7]+0.009*[# 8]
|psi|^2 = 0.994
==== e( 2) = 9.65964 eV ====
psi = 0.442*[# 11]+0.442*[# 12]+0.012*[# 1]+0.012*[# 2]+0.012*[# 3]
+0.012*[# 4]+0.012*[# 6]+0.012*[# 9]+0.010*[# 5]+0.010*[# 10]
+0.009*[# 7]+0.009*[# 8]
|psi|^2 = 0.994
==== e( 3) = 12.67627 eV ====
psi = 0.148*[# 1]+0.148*[# 2]+0.148*[# 3]+0.148*[# 4]+0.088*[# 6]
+0.088*[# 9]+0.054*[# 5]+0.054*[# 10]+0.045*[# 7]+0.045*[# 8]
+0.014*[# 11]+0.014*[# 12]
|psi|^2 = 0.995
==== e( 4) = 12.67627 eV ====
psi = 0.148*[# 1]+0.148*[# 2]+0.148*[# 3]+0.148*[# 4]+0.088*[# 6]
+0.088*[# 9]+0.054*[# 5]+0.054*[# 10]+0.045*[# 7]+0.045*[# 8]
+0.014*[# 11]+0.014*[# 12]
|psi|^2 = 0.995
==== e( 5) = 13.67313 eV ====
psi = 0.218*[# 1]+0.218*[# 2]+0.218*[# 3]+0.218*[# 4]+0.023*[# 7]
+0.023*[# 8]+0.021*[# 5]+0.021*[# 10]+0.016*[# 6]+0.016*[# 9]
+0.004*[# 11]+0.004*[# 12]
|psi|^2 = 0.996
==== e( 6) = 13.67313 eV ====
psi = 0.218*[# 1]+0.218*[# 2]+0.218*[# 3]+0.218*[# 4]+0.023*[# 7]
+0.023*[# 8]+0.021*[# 5]+0.021*[# 10]+0.016*[# 6]+0.016*[# 9]
+0.004*[# 11]+0.004*[# 12]
|psi|^2 = 0.996
==== e( 7) = 14.94324 eV ====
psi = 0.195*[# 6]+0.195*[# 9]+0.141*[# 5]+0.141*[# 10]+0.128*[# 7]
+0.128*[# 8]+0.017*[# 1]+0.017*[# 2]+0.017*[# 3]+0.017*[# 4]
+0.001*[# 11]+0.001*[# 12]
|psi|^2 = 0.998
==== e( 8) = 14.94324 eV ====
psi = 0.195*[# 6]+0.195*[# 9]+0.141*[# 5]+0.141*[# 10]+0.128*[# 7]
+0.128*[# 8]+0.017*[# 1]+0.017*[# 2]+0.017*[# 3]+0.017*[# 4]
+0.001*[# 11]+0.001*[# 12]
|psi|^2 = 0.998
==== e( 9) = 15.71767 eV ====
psi = 0.121*[# 6]+0.121*[# 9]+0.115*[# 5]+0.115*[# 10]+0.113*[# 7]
+0.113*[# 8]+0.063*[# 1]+0.063*[# 2]+0.063*[# 3]+0.063*[# 4]
+0.023*[# 11]+0.023*[# 12]
|psi|^2 = 0.996
==== e( 10) = 15.71767 eV ====
psi = 0.121*[# 6]+0.121*[# 9]+0.115*[# 5]+0.115*[# 10]+0.113*[# 7]
+0.113*[# 8]+0.063*[# 1]+0.063*[# 2]+0.063*[# 3]+0.063*[# 4]
+0.023*[# 11]+0.023*[# 12]
|psi|^2 = 0.996
==== e( 11) = 16.93251 eV ====
psi = 0.180*[# 7]+0.180*[# 8]+0.157*[# 5]+0.157*[# 10]+0.067*[# 6]
+0.067*[# 9]+0.041*[# 1]+0.041*[# 2]+0.041*[# 3]+0.041*[# 4]
+0.012*[# 11]+0.012*[# 12]
|psi|^2 = 0.998
==== e( 12) = 16.93251 eV ====
psi = 0.180*[# 7]+0.180*[# 8]+0.157*[# 5]+0.157*[# 10]+0.067*[# 6]
+0.067*[# 9]+0.041*[# 1]+0.041*[# 2]+0.041*[# 3]+0.041*[# 4]
+0.012*[# 11]+0.012*[# 12]
|psi|^2 = 0.998
==== e( 13) = 32.05026 eV ====
psi = 0.001*[# 11]+0.001*[# 12]
|psi|^2 = 0.008
==== e( 14) = 32.05026 eV ====
psi = 0.001*[# 11]+0.001*[# 12]
|psi|^2 = 0.008
==== e( 15) = 35.78180 eV ====
|psi|^2 = 0.003
==== e( 16) = 35.78180 eV ====
|psi|^2 = 0.003
==== e( 17) = 37.60567 eV ====
|psi|^2 = 0.002
==== e( 18) = 37.60567 eV ====
|psi|^2 = 0.002
k = 0.4000000000 0.4000000000 0.0000000000
==== e( 1) = 10.63620 eV ====
psi = 0.389*[# 11]+0.389*[# 12]+0.027*[# 6]+0.027*[# 9]+0.025*[# 1]
+0.025*[# 2]+0.025*[# 3]+0.025*[# 4]+0.016*[# 5]+0.016*[# 10]
+0.014*[# 7]+0.014*[# 8]
|psi|^2 = 0.993
==== e( 2) = 10.63620 eV ====
psi = 0.389*[# 11]+0.389*[# 12]+0.027*[# 6]+0.027*[# 9]+0.025*[# 1]
+0.025*[# 2]+0.025*[# 3]+0.025*[# 4]+0.016*[# 5]+0.016*[# 10]
+0.014*[# 7]+0.014*[# 8]
|psi|^2 = 0.993
==== e( 3) = 12.67712 eV ====
psi = 0.148*[# 1]+0.148*[# 2]+0.148*[# 3]+0.148*[# 4]+0.109*[# 6]
+0.109*[# 9]+0.052*[# 5]+0.052*[# 10]+0.038*[# 7]+0.038*[# 8]
|psi|^2 = 0.993
==== e( 4) = 12.67712 eV ====
psi = 0.148*[# 1]+0.148*[# 2]+0.148*[# 3]+0.148*[# 4]+0.109*[# 6]
+0.109*[# 9]+0.052*[# 5]+0.052*[# 10]+0.038*[# 7]+0.038*[# 8]
|psi|^2 = 0.993
==== e( 5) = 13.51624 eV ====
psi = 0.185*[# 1]+0.185*[# 2]+0.185*[# 3]+0.185*[# 4]+0.053*[# 7]
+0.053*[# 8]+0.044*[# 5]+0.044*[# 10]+0.019*[# 11]+0.019*[# 12]
+0.011*[# 6]+0.011*[# 9]
|psi|^2 = 0.992
==== e( 6) = 13.51624 eV ====
psi = 0.185*[# 1]+0.185*[# 2]+0.185*[# 3]+0.185*[# 4]+0.053*[# 7]
+0.053*[# 8]+0.044*[# 5]+0.044*[# 10]+0.019*[# 11]+0.019*[# 12]
+0.011*[# 6]+0.011*[# 9]
|psi|^2 = 0.992
==== e( 7) = 15.02016 eV ====
psi = 0.177*[# 7]+0.177*[# 8]+0.152*[# 5]+0.152*[# 10]+0.059*[# 1]
+0.059*[# 2]+0.059*[# 3]+0.059*[# 4]+0.052*[# 6]+0.052*[# 9]
|psi|^2 = 0.997
==== e( 8) = 15.02016 eV ====
psi = 0.177*[# 7]+0.177*[# 8]+0.152*[# 5]+0.152*[# 10]+0.059*[# 1]
+0.059*[# 2]+0.059*[# 3]+0.059*[# 4]+0.052*[# 6]+0.052*[# 9]
|psi|^2 = 0.997
==== e( 9) = 15.45418 eV ====
psi = 0.214*[# 6]+0.214*[# 9]+0.121*[# 5]+0.121*[# 10]+0.098*[# 7]
+0.098*[# 8]+0.032*[# 1]+0.032*[# 2]+0.032*[# 3]+0.032*[# 4]
+0.003*[# 11]+0.003*[# 12]
|psi|^2 = 0.998
==== e( 10) = 15.45418 eV ====
psi = 0.214*[# 6]+0.214*[# 9]+0.121*[# 5]+0.121*[# 10]+0.098*[# 7]
+0.098*[# 8]+0.032*[# 1]+0.032*[# 2]+0.032*[# 3]+0.032*[# 4]
+0.003*[# 11]+0.003*[# 12]
|psi|^2 = 0.998
==== e( 11) = 18.07478 eV ====
psi = 0.119*[# 7]+0.119*[# 8]+0.112*[# 5]+0.112*[# 10]+0.084*[# 6]
+0.084*[# 9]+0.082*[# 11]+0.082*[# 12]+0.049*[# 1]+0.049*[# 2]
+0.049*[# 3]+0.049*[# 4]
|psi|^2 = 0.993
==== e( 12) = 18.07478 eV ====
psi = 0.119*[# 7]+0.119*[# 8]+0.112*[# 5]+0.112*[# 10]+0.084*[# 6]
+0.084*[# 9]+0.082*[# 11]+0.082*[# 12]+0.049*[# 1]+0.049*[# 2]
+0.049*[# 3]+0.049*[# 4]
|psi|^2 = 0.993
==== e( 13) = 30.35053 eV ====
psi = 0.005*[# 11]+0.005*[# 12]
|psi|^2 = 0.018
==== e( 14) = 30.35053 eV ====
psi = 0.005*[# 11]+0.005*[# 12]
|psi|^2 = 0.018
==== e( 15) = 32.89509 eV ====
psi = 0.001*[# 6]+0.001*[# 9]
|psi|^2 = 0.007
==== e( 16) = 32.89509 eV ====
psi = 0.001*[# 6]+0.001*[# 9]
|psi|^2 = 0.007
==== e( 17) = 37.60605 eV ====
|psi|^2 = 0.001
==== e( 18) = 37.60605 eV ====
|psi|^2 = 0.001
k = 0.4000000000 0.4000000000 0.4000000000
==== e( 1) = 10.15523 eV ====
psi = 0.165*[# 11]+0.165*[# 12]+0.092*[# 6]+0.092*[# 9]+0.077*[# 1]
+0.077*[# 2]+0.077*[# 3]+0.077*[# 4]+0.049*[# 5]+0.049*[# 10]
+0.038*[# 7]+0.038*[# 8]
|psi|^2 = 0.997
==== e( 2) = 10.15523 eV ====
psi = 0.165*[# 11]+0.165*[# 12]+0.092*[# 6]+0.092*[# 9]+0.077*[# 1]
+0.077*[# 2]+0.077*[# 3]+0.077*[# 4]+0.049*[# 5]+0.049*[# 10]
+0.038*[# 7]+0.038*[# 8]
|psi|^2 = 0.997
==== e( 3) = 13.22654 eV ====
psi = 0.219*[# 1]+0.219*[# 2]+0.219*[# 3]+0.219*[# 4]+0.031*[# 7]
+0.031*[# 8]+0.026*[# 5]+0.026*[# 10]+0.005*[# 6]+0.005*[# 9]
|psi|^2 = 0.999
==== e( 4) = 13.22654 eV ====
psi = 0.219*[# 1]+0.219*[# 2]+0.219*[# 3]+0.219*[# 4]+0.031*[# 7]
+0.031*[# 8]+0.026*[# 5]+0.026*[# 10]+0.005*[# 6]+0.005*[# 9]
|psi|^2 = 0.999
==== e( 5) = 14.27622 eV ====
psi = 0.172*[# 7]+0.172*[# 8]+0.164*[# 5]+0.164*[# 10]+0.131*[# 6]
+0.131*[# 9]+0.015*[# 1]+0.015*[# 2]+0.015*[# 3]+0.015*[# 4]
+0.002*[# 11]+0.002*[# 12]
|psi|^2 = 0.998
==== e( 6) = 14.27622 eV ====
psi = 0.172*[# 7]+0.172*[# 8]+0.164*[# 5]+0.164*[# 10]+0.131*[# 6]
+0.131*[# 9]+0.015*[# 1]+0.015*[# 2]+0.015*[# 3]+0.015*[# 4]
+0.002*[# 11]+0.002*[# 12]
|psi|^2 = 0.998
==== e( 7) = 15.38916 eV ====
psi = 0.238*[# 11]+0.238*[# 12]+0.056*[# 1]+0.056*[# 2]+0.056*[# 3]
+0.056*[# 4]+0.017*[# 7]+0.017*[# 8]+0.015*[# 5]+0.015*[# 10]
+0.006*[# 6]+0.006*[# 9]
|psi|^2 = 0.776
==== e( 8) = 15.38916 eV ====
psi = 0.238*[# 11]+0.238*[# 12]+0.056*[# 1]+0.056*[# 2]+0.056*[# 3]
+0.056*[# 4]+0.017*[# 7]+0.017*[# 8]+0.015*[# 5]+0.015*[# 10]
+0.006*[# 6]+0.006*[# 9]
|psi|^2 = 0.776
==== e( 9) = 17.06728 eV ====
psi = 0.213*[# 6]+0.213*[# 9]+0.097*[# 1]+0.097*[# 2]+0.097*[# 3]
+0.097*[# 4]+0.056*[# 5]+0.056*[# 10]+0.017*[# 7]+0.017*[# 8]
+0.008*[# 11]+0.008*[# 12]
|psi|^2 = 0.976
==== e( 10) = 17.06728 eV ====
psi = 0.213*[# 6]+0.213*[# 9]+0.097*[# 1]+0.097*[# 2]+0.097*[# 3]
+0.097*[# 4]+0.056*[# 5]+0.056*[# 10]+0.017*[# 7]+0.017*[# 8]
+0.008*[# 11]+0.008*[# 12]
|psi|^2 = 0.976
==== e( 11) = 17.63152 eV ====
psi = 0.219*[# 7]+0.219*[# 8]+0.182*[# 5]+0.182*[# 10]+0.036*[# 6]
+0.036*[# 9]+0.031*[# 1]+0.031*[# 2]+0.031*[# 3]+0.031*[# 4]
|psi|^2 = 0.999
==== e( 12) = 17.63152 eV ====
psi = 0.219*[# 7]+0.219*[# 8]+0.182*[# 5]+0.182*[# 10]+0.036*[# 6]
+0.036*[# 9]+0.031*[# 1]+0.031*[# 2]+0.031*[# 3]+0.031*[# 4]
|psi|^2 = 0.999
==== e( 13) = 25.37076 eV ====
psi = 0.085*[# 11]+0.085*[# 12]+0.014*[# 6]+0.014*[# 9]+0.007*[# 5]
+0.007*[# 10]+0.006*[# 7]+0.006*[# 8]+0.005*[# 1]+0.005*[# 2]
+0.005*[# 3]+0.005*[# 4]
|psi|^2 = 0.244
==== e( 14) = 25.37076 eV ====
psi = 0.085*[# 11]+0.085*[# 12]+0.014*[# 6]+0.014*[# 9]+0.007*[# 5]
+0.007*[# 10]+0.006*[# 7]+0.006*[# 8]+0.005*[# 1]+0.005*[# 2]
+0.005*[# 3]+0.005*[# 4]
|psi|^2 = 0.244
==== e( 15) = 34.29249 eV ====
|psi|^2 = 0.001
==== e( 16) = 34.29249 eV ====
|psi|^2 = 0.001
==== e( 17) = 37.68815 eV ====
|psi|^2 = 0.001
==== e( 18) = 37.68815 eV ====
|psi|^2 = 0.001
k = 0.5000000000 0.5000000000 0.5000000000
==== e( 1) = 10.17386 eV ====
psi = 0.111*[# 11]+0.111*[# 12]+0.108*[# 6]+0.108*[# 9]+0.090*[# 1]
+0.090*[# 2]+0.090*[# 3]+0.090*[# 4]+0.057*[# 5]+0.057*[# 10]
+0.044*[# 7]+0.044*[# 8]
|psi|^2 = 0.998
==== e( 2) = 10.17386 eV ====
psi = 0.111*[# 11]+0.111*[# 12]+0.108*[# 6]+0.108*[# 9]+0.090*[# 1]
+0.090*[# 2]+0.090*[# 3]+0.090*[# 4]+0.057*[# 5]+0.057*[# 10]
+0.044*[# 7]+0.044*[# 8]
|psi|^2 = 0.998
==== e( 3) = 13.14182 eV ====
psi = 0.215*[# 1]+0.215*[# 2]+0.215*[# 3]+0.215*[# 4]+0.035*[# 7]
+0.035*[# 8]+0.029*[# 5]+0.029*[# 10]+0.006*[# 6]+0.006*[# 9]
|psi|^2 = 0.999
==== e( 4) = 13.14182 eV ====
psi = 0.215*[# 1]+0.215*[# 2]+0.215*[# 3]+0.215*[# 4]+0.035*[# 7]
+0.035*[# 8]+0.029*[# 5]+0.029*[# 10]+0.006*[# 6]+0.006*[# 9]
|psi|^2 = 0.999
==== e( 5) = 14.15813 eV ====
psi = 0.182*[# 7]+0.182*[# 8]+0.169*[# 5]+0.169*[# 10]+0.120*[# 6]
+0.120*[# 9]+0.014*[# 1]+0.014*[# 2]+0.014*[# 3]+0.014*[# 4]
|psi|^2 = 0.999
==== e( 6) = 14.15813 eV ====
psi = 0.182*[# 7]+0.182*[# 8]+0.169*[# 5]+0.169*[# 10]+0.120*[# 6]
+0.120*[# 9]+0.014*[# 1]+0.014*[# 2]+0.014*[# 3]+0.014*[# 4]
|psi|^2 = 0.999
==== e( 7) = 16.90339 eV ====
|psi|^2 = 0.000
==== e( 8) = 16.90339 eV ====
|psi|^2 = 0.000
==== e( 9) = 17.29896 eV ====
psi = 0.184*[# 6]+0.184*[# 9]+0.132*[# 1]+0.132*[# 2]+0.132*[# 3]
+0.132*[# 4]+0.042*[# 5]+0.042*[# 10]+0.006*[# 7]+0.006*[# 8]
+0.005*[# 11]+0.005*[# 12]
|psi|^2 = 1.000
==== e( 10) = 17.29896 eV ====
psi = 0.184*[# 6]+0.184*[# 9]+0.132*[# 1]+0.132*[# 2]+0.132*[# 3]
+0.132*[# 4]+0.042*[# 5]+0.042*[# 10]+0.006*[# 7]+0.006*[# 8]
+0.005*[# 11]+0.005*[# 12]
|psi|^2 = 1.000
==== e( 11) = 17.96294 eV ====
psi = 0.215*[# 7]+0.215*[# 8]+0.179*[# 5]+0.179*[# 10]+0.036*[# 6]
+0.036*[# 9]+0.035*[# 1]+0.035*[# 2]+0.035*[# 3]+0.035*[# 4]
|psi|^2 = 1.000
==== e( 12) = 17.96294 eV ====
psi = 0.215*[# 7]+0.215*[# 8]+0.179*[# 5]+0.179*[# 10]+0.036*[# 6]
+0.036*[# 9]+0.035*[# 1]+0.035*[# 2]+0.035*[# 3]+0.035*[# 4]
|psi|^2 = 1.000
==== e( 13) = 23.35729 eV ====
psi = 0.382*[# 11]+0.382*[# 12]+0.046*[# 6]+0.046*[# 9]+0.023*[# 5]
+0.023*[# 10]+0.018*[# 7]+0.018*[# 8]+0.014*[# 1]+0.014*[# 2]
+0.014*[# 3]+0.014*[# 4]
|psi|^2 = 0.992
==== e( 14) = 23.35729 eV ====
psi = 0.382*[# 11]+0.382*[# 12]+0.046*[# 6]+0.046*[# 9]+0.023*[# 5]
+0.023*[# 10]+0.018*[# 7]+0.018*[# 8]+0.014*[# 1]+0.014*[# 2]
+0.014*[# 3]+0.014*[# 4]
|psi|^2 = 0.992
==== e( 15) = 33.87802 eV ====
|psi|^2 = 0.000
==== e( 16) = 33.87802 eV ====
|psi|^2 = 0.000
==== e( 17) = 36.95412 eV ====
|psi|^2 = 0.000
==== e( 18) = 36.95412 eV ====
|psi|^2 = 0.000
k = 0.7500000000 0.7500000000 0.0000000000
==== e( 1) = 11.23668 eV ====
psi = 0.119*[# 1]+0.119*[# 2]+0.119*[# 3]+0.119*[# 4]+0.089*[# 7]
+0.089*[# 8]+0.084*[# 5]+0.084*[# 10]+0.065*[# 6]+0.065*[# 9]
+0.023*[# 11]+0.023*[# 12]
|psi|^2 = 0.997
==== e( 2) = 11.23668 eV ====
psi = 0.119*[# 1]+0.119*[# 2]+0.119*[# 3]+0.119*[# 4]+0.089*[# 7]
+0.089*[# 8]+0.084*[# 5]+0.084*[# 10]+0.065*[# 6]+0.065*[# 9]
+0.023*[# 11]+0.023*[# 12]
|psi|^2 = 0.997
==== e( 3) = 11.98596 eV ====
psi = 0.127*[# 1]+0.127*[# 2]+0.127*[# 3]+0.127*[# 4]+0.083*[# 7]
+0.083*[# 8]+0.081*[# 5]+0.081*[# 10]+0.074*[# 6]+0.074*[# 9]
|psi|^2 = 0.983
==== e( 4) = 11.98596 eV ====
psi = 0.127*[# 1]+0.127*[# 2]+0.127*[# 3]+0.127*[# 4]+0.083*[# 7]
+0.083*[# 8]+0.081*[# 5]+0.081*[# 10]+0.074*[# 6]+0.074*[# 9]
|psi|^2 = 0.983
==== e( 5) = 14.56655 eV ====
psi = 0.129*[# 6]+0.129*[# 9]+0.094*[# 1]+0.094*[# 2]+0.094*[# 3]
+0.094*[# 4]+0.079*[# 5]+0.079*[# 10]+0.066*[# 7]+0.066*[# 8]
|psi|^2 = 0.924
==== e( 6) = 14.56655 eV ====
psi = 0.129*[# 6]+0.129*[# 9]+0.094*[# 1]+0.094*[# 2]+0.094*[# 3]
+0.094*[# 4]+0.079*[# 5]+0.079*[# 10]+0.066*[# 7]+0.066*[# 8]
|psi|^2 = 0.924
==== e( 7) = 16.24876 eV ====
psi = 0.147*[# 7]+0.147*[# 8]+0.124*[# 5]+0.124*[# 10]+0.097*[# 1]
+0.097*[# 2]+0.097*[# 3]+0.097*[# 4]+0.031*[# 6]+0.031*[# 9]
|psi|^2 = 0.994
==== e( 8) = 16.24876 eV ====
psi = 0.147*[# 7]+0.147*[# 8]+0.124*[# 5]+0.124*[# 10]+0.097*[# 1]
+0.097*[# 2]+0.097*[# 3]+0.097*[# 4]+0.031*[# 6]+0.031*[# 9]
|psi|^2 = 0.994
==== e( 9) = 17.53287 eV ====
psi = 0.175*[# 6]+0.175*[# 9]+0.115*[# 5]+0.115*[# 10]+0.100*[# 7]
+0.100*[# 8]+0.054*[# 1]+0.054*[# 2]+0.054*[# 3]+0.054*[# 4]
|psi|^2 = 0.996
==== e( 10) = 17.53287 eV ====
psi = 0.175*[# 6]+0.175*[# 9]+0.115*[# 5]+0.115*[# 10]+0.100*[# 7]
+0.100*[# 8]+0.054*[# 1]+0.054*[# 2]+0.054*[# 3]+0.054*[# 4]
|psi|^2 = 0.996
==== e( 11) = 23.32612 eV ====
psi = 0.331*[# 11]+0.331*[# 12]+0.015*[# 6]+0.015*[# 9]+0.004*[# 5]
+0.004*[# 10]+0.003*[# 1]+0.003*[# 2]+0.003*[# 3]+0.003*[# 4]
+0.001*[# 7]+0.001*[# 8]
|psi|^2 = 0.714
==== e( 12) = 23.32612 eV ====
psi = 0.331*[# 11]+0.331*[# 12]+0.015*[# 6]+0.015*[# 9]+0.004*[# 5]
+0.004*[# 10]+0.003*[# 1]+0.003*[# 2]+0.003*[# 3]+0.003*[# 4]
+0.001*[# 7]+0.001*[# 8]
|psi|^2 = 0.714
==== e( 13) = 24.22459 eV ====
psi = 0.059*[# 11]+0.059*[# 12]+0.008*[# 5]+0.008*[# 6]+0.008*[# 7]
+0.008*[# 8]+0.008*[# 9]+0.008*[# 10]+0.005*[# 1]+0.005*[# 2]
+0.005*[# 3]+0.005*[# 4]
|psi|^2 = 0.184
==== e( 14) = 24.22459 eV ====
psi = 0.059*[# 11]+0.059*[# 12]+0.008*[# 5]+0.008*[# 6]+0.008*[# 7]
+0.008*[# 8]+0.008*[# 9]+0.008*[# 10]+0.005*[# 1]+0.005*[# 2]
+0.005*[# 3]+0.005*[# 4]
|psi|^2 = 0.184
==== e( 15) = 27.55339 eV ====
psi = 0.075*[# 11]+0.075*[# 12]+0.004*[# 7]+0.004*[# 8]+0.004*[# 5]
+0.004*[# 10]+0.002*[# 1]+0.002*[# 2]+0.002*[# 3]+0.002*[# 4]
|psi|^2 = 0.175
==== e( 16) = 27.55339 eV ====
psi = 0.075*[# 11]+0.075*[# 12]+0.004*[# 7]+0.004*[# 8]+0.004*[# 5]
+0.004*[# 10]+0.002*[# 1]+0.002*[# 2]+0.002*[# 3]+0.002*[# 4]
|psi|^2 = 0.175
==== e( 17) = 32.69166 eV ====
|psi|^2 = 0.005
==== e( 18) = 32.69166 eV ====
|psi|^2 = 0.005
Lowdin Charges:
Atom # 1: total charge = 9.6293, s = 1.2442,
Atom # 1: total charge = 9.6293, p = 0.0000,
Atom # 1: total charge = 9.6293, d = 8.3851,
Spilling Parameter: 0.0371
PROJWFC : 0.41s CPU 0.47s WALL
This run was terminated on: 17:40:57 12Nov2019
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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