projwfc

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
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">
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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']" />