projwfc¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | QuantumEspresso log |
| id | projwfc |
| name | Projects wavefunctions onto orthogonalized atomic wavefunctions |
| pattern | \s*Calling\s*projwave\s*\.\.\.\..* |
| endPattern | \s*PROJWFC\s*:.*WALL.* |
| xml:base | postprocessings/projwfc.xml |
Input
Program PROJWFC v.6.1 (svn rev. 13369) starts on 21Sep2017 at 10:43:13
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 & OpenMP), running on 12 processor cores
Number of MPI processes: 12
Threads/MPI process: 1
R & G space division: proc/nbgrp/npool/nimage = 12
Reading data from directory:
/home/hnguyen/espresso_tmp/bulk_Fe2O3_2x2_D2.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 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 687 342 90 68669 24278 3306
Max 688 343 93 68672 24285 3310
Sum 8245 4105 1099 824035 291347 39685
Generating pointlists ...
new r_m : 0.0795 (alat units) 1.5368 (a.u.) for type 1
new r_m : 0.0795 (alat units) 1.5368 (a.u.) for type 2
new r_m : 0.0795 (alat units) 1.5368 (a.u.) for type 3
Gaussian broadening (read from input): ngauss,degauss= 0 0.001470
Calling projwave ....
Atomic states used for projection
(read from pseudopotential files):
state # 1: atom 1 (Fe1), wfc 1 (l=0 m= 1)
state # 2: atom 1 (Fe1), wfc 2 (l=1 m= 1)
state # 3: atom 1 (Fe1), wfc 2 (l=1 m= 2)
...
state # 912: atom 120 (O ), wfc 2 (l=1 m= 3)
k = 0.0000000000 0.0000000000 0.0000000000
==== e( 1) = -81.44226 eV ====
psi = 0.063*[# 105]+0.063*[# 333]+0.063*[# 561]+0.063*[# 789]+0.061*[# 79]+
+0.061*[# 307]+0.061*[# 535]+0.061*[# 763]+0.060*[# 27]+0.060*[# 255]+
+0.060*[# 483]+0.060*[# 711]+0.058*[# 53]+0.058*[# 281]+0.058*[# 509]+
+0.058*[# 737]+0.002*[# 76]+0.002*[# 102]+0.002*[# 304]+0.002*[# 330]+
+0.002*[# 532]+0.002*[# 558]+0.002*[# 760]+0.002*[# 786]+
|psi|^2 = 1.000
==== e( 2) = -81.44225 eV ====
psi = 0.076*[# 131]+0.076*[# 229]+0.076*[# 359]+0.076*[# 1]+0.076*[# 457]+
...
+0.001*[# 892]+0.001*[# 894]+0.001*[# 903]+0.001*[# 908]+0.001*[# 163]+
|psi|^2 = 0.993
Lowdin Charges:
Atom # 1: total charge = 15.2647, s = 2.3747, p = 6.9770, d = 5.9130,
spin up = 9.6483, s = 1.1969,
spin up = 9.6483, p = 3.4955, pz= 1.1620, px= 1.1668, py= 1.1668,
spin up = 9.6483, d = 4.9559, dz2= 0.9950, dxz= 0.9900, dyz= 0.9900, dx2-y2= 0.9905, dxy= 0.9905,
spin down = 5.6164, s = 1.1779,
spin down = 5.6164, p = 3.4815, pz= 1.1564, px= 1.1625, py= 1.1625,
spin down = 5.6164, d = 0.9570, dz2= 0.0989, dxz= 0.2376, dyz= 0.2376, dx2-y2= 0.1915, dxy= 0.1915,
polarization = 4.0319, s = 0.0190, p = 0.0140, d = 3.9989,
Atom # 2: total charge = 15.2647, s = 2.3747, p = 6.9770, d = 5.9130,
spin up = 5.6164, s = 1.1779,
spin up = 5.6164, p = 3.4815, pz= 1.1564, px= 1.1625, py= 1.1625,
spin up = 5.6164, d = 0.9570, dz2= 0.0989, dxz= 0.2376, dyz= 0.2376, dx2-y2= 0.1915, dxy= 0.1915,
spin down = 9.6483, s = 1.1969,
spin down = 9.6483, p = 3.4955, pz= 1.1620, px= 1.1668, py= 1.1668,
spin down = 9.6483, d = 4.9559, dz2= 0.9950, dxz= 0.9900, dyz= 0.9900, dx2-y2= 0.9905, dxy= 0.9905,
polarization = -4.0319, s = -0.0190, p = -0.0140, d = -3.9989,
Atom # 3: total charge = 15.2647, s = 2.3747, p = 6.9770, d = 5.9130,
...
polarization = -0.0000, s = 0.0000, p = -0.0000, d = 0.0000,
Spilling Parameter: 0.0018
PROJWFC : 5m23.65s CPU 15m10.84s WALL
This run was terminated on: 10:58:24 21Sep2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Output text
<comment class="example.output" id="projwfc">
<module cmlx:templateRef="projwfc">
<list cmlx:templateRef="kpoint">
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</list>
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<array dataType="xsd:double" dictRef="cc:chargep" size="120">6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 6.9770 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178 4.8178</array>
<array dataType="xsd:double" dictRef="cc:charged" size="120">5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 5.9130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
<array dataType="xsd:double" dictRef="qex:polarization" size="120">4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 4.0319 -4.0319 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000</array>
<array dataType="xsd:double" dictRef="qex:polarizations" size="120">0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0190 -0.0190 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000</array>
<array dataType="xsd:double" dictRef="qex:polarizationp" size="120">0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0140 -0.0140 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000</array>
<array dataType="xsd:double" dictRef="qex:polarizationd" size="120">3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 3.9989 -3.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
</list>
</module>
</comment>
Template definition
<template id="projwfc" name="energy" pattern="\s*k\s*=.*" endPattern="\s*k\s*=.*" endPattern2="\s*" repeat="*"> <record id="kpoint">\s*k\s*={3F,cc:coord}</record> <template pattern="\s*====\s*e.*====\s*" endPattern=".*" endPattern2="~" repeat="*"> <record>\s*====\s*e\({X,qex:level}\)\s*={F,cc:energy}eV\s*====\s*</record>
</template> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='qex:level']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:energy']" /> <transform process="pullup" xpath=".//cml:array[@dictRef='qex:level']" repeat="2" /> <transform process="pullup" xpath=".//cml:array[@dictRef='cc:energy']" repeat="2" /> <transform process="moveRelative" xpath=".//cml:array[@dictRef='qex:level']" to="parent::cml:module/parent::cml:module/cml:list" /> <transform process="moveRelative" xpath=".//cml:array[@dictRef='cc:energy']" to="parent::cml:module/parent::cml:module/cml:list" />
</template>
<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='kpoint']" />
<transform process="addUnits" xpath=".//cml:list[@cmlx:templateRef='kpoint']/cml:array[@dictRef='cc:energy']" value="nonsi:electronvolt" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />
<template id="lowdin" name="Lowdin Charges" pattern="\s*Lowdin\s*Charges:\s*" endPattern=".*\S.*$\s*" repeat="*"> <template id="atom" pattern="\s*Atom.*" endPattern="\s*Atom.*" endPattern2="~" repeat="*"> <record>\s*Atom\s*#\s*{I,cc:serial}:.*=\s*{F,cc:charge},\s*s\s={F,cc:charges},\s*p\s={F,cc:chargep},\s*d\s={F,cc:charged}.*</record> <record repeat="*">\s*((?!polarization).)*</record> <record>\s*polarization\s*=\s*{F,qex:polarization},\s*s\s={F,qex:polarizations},\s*p\s={F,qex:polarizationp},\s*d\s={F,qex:polarizationd}.*</record>
</template> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:serial']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:charge']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:charges']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:chargep']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='cc:charged']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='qex:polarization']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='qex:polarizations']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='qex:polarizationp']" /> <transform process="createArray" xpath="." from=".//cml:scalar[@dictRef='qex:polarizationd']" /> <transform process="addChild" xpath="." elementName="cml:list" dictRef="lowdin" /> <transform process="moveRelative" xpath=".//cml:array" to="following::cml:list[@dictRef='lowdin']" /> <transform process="pullup" xpath=".//cml:list[@dictRef='lowdin']" />
</template>
<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='lowdin']" />