mirror of https://gitlab.com/QEF/q-e.git
146 lines
5.1 KiB
Plaintext
146 lines
5.1 KiB
Plaintext
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Program PROJWFC v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:10:27
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/H2.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PBE ( 1 4 3 4 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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============================================================
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| pseudopotential report for atomic species: 1 |
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| pseudo potential version 7 3 2 |
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------------------------------------------------------------
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| hydrogen PBE exchange-corr |
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| z = 1. zv( 1) = 1. exfact = 5.00000 |
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| ifpcor = 0 atomic energy = -0.91772 Ry |
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| index orbital occupation energy |
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| 1 100 1.00 -0.48 |
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| rinner = 0.5000 |
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| new generation scheme: |
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| nbeta = 1 kkbeta = 271 rcloc = 0.6000 |
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| ibeta l epsilon rcut |
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| 1 0 -0.48 0.80 |
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============================================================
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 152 152 44 4138 4138 602
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Max 153 153 45 4141 4141 603
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Sum 305 305 89 8279 8279 1205
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negative rho (up, down): 5.691E-03 0.000E+00
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Gaussian broadening (read from input): ngauss,degauss= 0 0.014700
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Calling projwave ....
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Atomic states used for projection
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(read from pseudopotential files):
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state # 1: atom 1 (H ), wfc 1 (l=0 m= 1)
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state # 2: atom 2 (H ), wfc 1 (l=0 m= 1)
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k = 0.0000000000 0.0000000000 0.0312500000
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==== e( 1) = -10.19329 eV ====
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psi = 0.476*[# 1]+0.476*[# 2]+
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|psi|^2 = 0.952
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==== e( 2) = -0.84105 eV ====
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psi = 0.114*[# 1]+0.114*[# 2]+
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|psi|^2 = 0.227
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==== e( 3) = -0.43002 eV ====
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psi = 0.217*[# 1]+0.217*[# 2]+
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|psi|^2 = 0.434
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==== e( 4) = 2.80941 eV ====
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psi = 0.015*[# 1]+0.015*[# 2]+
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|psi|^2 = 0.030
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==== e( 5) = 5.73128 eV ====
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psi = 0.125*[# 1]+0.125*[# 2]+
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|psi|^2 = 0.249
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k = 0.0000000000 0.0000000000 0.0937500000
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==== e( 1) = -10.19400 eV ====
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psi = 0.476*[# 1]+0.476*[# 2]+
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|psi|^2 = 0.952
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==== e( 2) = -1.12404 eV ====
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psi = 0.177*[# 1]+0.177*[# 2]+
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|psi|^2 = 0.354
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==== e( 3) = -0.01050 eV ====
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psi = 0.141*[# 1]+0.141*[# 2]+
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|psi|^2 = 0.281
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==== e( 4) = 2.68990 eV ====
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psi = 0.046*[# 1]+0.046*[# 2]+
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|psi|^2 = 0.092
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==== e( 5) = 5.50648 eV ====
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psi = 0.085*[# 1]+0.085*[# 2]+
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|psi|^2 = 0.169
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k = 0.0000000000 0.0000000000 0.1562500000
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==== e( 1) = -10.19451 eV ====
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psi = 0.476*[# 1]+0.476*[# 2]+
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|psi|^2 = 0.952
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==== e( 2) = -1.32425 eV ====
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psi = 0.201*[# 1]+0.201*[# 2]+
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|psi|^2 = 0.401
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==== e( 3) = 0.43000 eV ====
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psi = 0.087*[# 1]+0.087*[# 2]+
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|psi|^2 = 0.173
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==== e( 4) = 2.46424 eV ====
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psi = 0.104*[# 1]+0.104*[# 2]+
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|psi|^2 = 0.208
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==== e( 5) = 5.25161 eV ====
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psi = 0.037*[# 1]+0.037*[# 2]+
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|psi|^2 = 0.074
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k = 0.0000000000 0.0000000000 0.2187500000
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==== e( 1) = -10.19423 eV ====
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psi = 0.476*[# 1]+0.476*[# 2]+
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|psi|^2 = 0.952
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==== e( 2) = -1.42641 eV ====
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psi = 0.211*[# 1]+0.211*[# 2]+
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|psi|^2 = 0.423
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==== e( 3) = 0.76769 eV ====
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psi = 0.031*[# 1]+0.031*[# 2]+
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|psi|^2 = 0.062
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==== e( 4) = 2.23199 eV ====
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psi = 0.170*[# 1]+0.170*[# 2]+
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|psi|^2 = 0.340
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==== e( 5) = 5.10349 eV ====
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psi = 0.006*[# 1]+0.006*[# 2]+
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|psi|^2 = 0.012
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Lowdin Charges:
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Atom # 1: total charge = 0.9517, s = 0.9517,
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Atom # 2: total charge = 0.9517, s = 0.9517,
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Spilling Parameter: 0.0483
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PROJWFC : 0.05s CPU 0.06s WALL
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This run was terminated on: 10:10:27 8Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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