mirror of https://gitlab.com/QEF/q-e.git
Obsolete reference output removed. (Courtesy of D. Strubbe)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@9687 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dalcorso
parent
b06778b53f
commit
c3edf288ba
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@ -1,95 +0,0 @@
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diagonalizing the dynamical matrix ...
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q = 0.0000 0.0000 0.0000
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**************************************************************************
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omega( 1) = -0.000002 [THz] = -0.000057 [cm-1]
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||||
( 0.012339 0.000000 0.013924 0.000000 -0.032362 0.000000 )
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( 0.196642 0.000000 -0.032413 0.000000 -0.170328 0.000000 )
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( 0.418375 0.000000 -0.254146 0.000000 0.105603 0.000000 )
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||||
( -0.393696 0.000000 0.060261 0.000000 0.420010 0.000000 )
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( -0.171964 0.000000 0.281994 0.000000 -0.484735 0.000000 )
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omega( 2) = -0.000001 [THz] = -0.000027 [cm-1]
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( -0.044826 0.000000 0.048874 0.000000 -0.007257 0.000000 )
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( 0.317502 0.000000 -0.406016 0.000000 0.085305 0.000000 )
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||||
( -0.321308 0.000000 0.232794 0.000000 -0.099819 0.000000 )
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( 0.231656 0.000000 0.503765 0.000000 0.171151 0.000000 )
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( -0.407154 0.000000 -0.135045 0.000000 -0.185666 0.000000 )
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omega( 3) = 0.000000 [THz] = -0.000012 [cm-1]
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||||
( 0.020051 0.000000 0.184275 0.000000 0.031969 0.000000 )
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( -0.329916 0.000000 0.140006 0.000000 0.426205 0.000000 )
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||||
( -0.012978 0.000000 -0.176932 0.000000 -0.362267 0.000000 )
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( 0.053079 0.000000 0.228545 0.000000 0.043210 0.000000 )
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( 0.370017 0.000000 0.545483 0.000000 0.020728 0.000000 )
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omega( 4) = 0.000000 [THz] = -0.000008 [cm-1]
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( 0.083096 0.000000 0.131652 0.000000 -0.088715 0.000000 )
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( 0.260444 0.000000 0.359206 0.000000 -0.493617 0.000000 )
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( 0.120556 0.000000 0.499094 0.000000 0.316187 0.000000 )
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( 0.045637 0.000000 -0.095902 0.000000 -0.278809 0.000000 )
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( -0.094251 0.000000 -0.235790 0.000000 0.101379 0.000000 )
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omega( 5) = 0.000000 [THz] = 0.000008 [cm-1]
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( 0.321542 0.000000 -0.059495 0.000000 0.127979 0.000000 )
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( 0.490690 0.000000 -0.367943 0.000000 0.267280 0.000000 )
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( 0.155404 0.000000 -0.032657 0.000000 -0.011321 0.000000 )
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( 0.487681 0.000000 0.248954 0.000000 0.270289 0.000000 )
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( 0.152394 0.000000 -0.086333 0.000000 -0.014331 0.000000 )
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omega( 6) = 0.000001 [THz] = 0.000027 [cm-1]
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( 0.068412 0.000000 -0.067808 0.000000 -0.256076 0.000000 )
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( -0.134541 0.000000 -0.259735 0.000000 0.138805 0.000000 )
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( -0.144750 0.000000 -0.249526 0.000000 -0.650957 0.000000 )
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( 0.281574 0.000000 0.124120 0.000000 -0.277310 0.000000 )
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( 0.271365 0.000000 0.113911 0.000000 -0.234842 0.000000 )
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omega( 7) = 22.213628 [THz] = 740.971800 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
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( -0.406397 0.000000 0.169570 0.000000 0.236827 0.000000 )
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( 0.406397 0.000000 -0.169570 0.000000 0.236827 0.000000 )
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( 0.406397 0.000000 0.169570 0.000000 -0.236827 0.000000 )
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( -0.406397 0.000000 -0.169570 0.000000 -0.236827 0.000000 )
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omega( 8) = 22.213628 [THz] = 740.971800 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
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( 0.038831 0.000000 -0.371366 0.000000 0.332535 0.000000 )
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( -0.038831 0.000000 0.371366 0.000000 0.332535 0.000000 )
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( -0.038831 0.000000 -0.371366 0.000000 -0.332535 0.000000 )
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( 0.038831 0.000000 0.371366 0.000000 -0.332535 0.000000 )
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omega( 9) = 27.100260 [THz] = 903.973390 [cm-1]
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( -0.050531 0.000000 -0.018328 0.000000 0.013577 0.000000 )
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( 0.332814 0.000000 -0.021453 0.000000 -0.372432 0.000000 )
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( 0.223244 0.000000 -0.131024 0.000000 0.183289 0.000000 )
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( 0.480727 0.000000 0.276784 0.000000 -0.224520 0.000000 )
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( 0.371156 0.000000 0.386355 0.000000 0.035376 0.000000 )
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omega(10) = 27.100260 [THz] = 903.973390 [cm-1]
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( 0.012794 0.000000 0.004543 0.000000 0.053752 0.000000 )
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( 0.146109 0.000000 0.236887 0.000000 -0.304462 0.000000 )
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( -0.287694 0.000000 -0.196916 0.000000 -0.444381 0.000000 )
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( 0.109448 0.000000 -0.300173 0.000000 -0.341124 0.000000 )
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( -0.324356 0.000000 0.133630 0.000000 -0.407720 0.000000 )
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omega(11) = 27.100260 [THz] = 903.973390 [cm-1]
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( -0.018882 0.000000 0.052125 0.000000 0.000089 0.000000 )
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( 0.342226 0.000000 -0.438926 0.000000 0.133523 0.000000 )
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( 0.341506 0.000000 -0.439646 0.000000 -0.134767 0.000000 )
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( -0.078451 0.000000 -0.287259 0.000000 -0.287154 0.000000 )
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( -0.079172 0.000000 -0.286539 0.000000 0.285910 0.000000 )
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omega(12) = 75.528804 [THz] = 2519.386447 [cm-1]
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( 0.007948 0.000000 0.032917 0.000000 -0.024448 0.000000 )
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( -0.113589 0.000000 -0.115846 0.000000 -0.110660 0.000000 )
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( -0.449773 0.000000 -0.452030 0.000000 0.451264 0.000000 )
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( 0.339045 0.000000 -0.342739 0.000000 0.341974 0.000000 )
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( 0.002862 0.000000 -0.006556 0.000000 -0.001370 0.000000 )
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omega(13) = 75.528804 [THz] = 2519.386447 [cm-1]
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( -0.035455 0.000000 -0.006992 0.000000 -0.020940 0.000000 )
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( 0.439014 0.000000 0.436441 0.000000 0.437702 0.000000 )
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( 0.151073 0.000000 0.148500 0.000000 -0.145975 0.000000 )
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( 0.342869 0.000000 -0.339032 0.000000 0.341557 0.000000 )
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( 0.054928 0.000000 -0.051090 0.000000 -0.049830 0.000000 )
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omega(14) = 75.528804 [THz] = 2519.386447 [cm-1]
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( -0.020596 0.000000 0.024739 0.000000 0.026612 0.000000 )
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( -0.209589 0.000000 -0.213688 0.000000 -0.213857 0.000000 )
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( 0.156350 0.000000 0.152252 0.000000 -0.156894 0.000000 )
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( 0.130587 0.000000 -0.130961 0.000000 0.126319 0.000000 )
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( 0.496527 0.000000 -0.496901 0.000000 -0.497070 0.000000 )
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omega(15) = 82.473298 [THz] = 2751.031376 [cm-1]
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( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )
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( -0.288675 0.000000 -0.288675 0.000000 -0.288675 0.000000 )
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( 0.288675 0.000000 0.288675 0.000000 -0.288675 0.000000 )
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( 0.288675 0.000000 -0.288675 0.000000 0.288675 0.000000 )
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( -0.288675 0.000000 0.288675 0.000000 0.288675 0.000000 )
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**************************************************************************
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@ -1,32 +0,0 @@
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Reading Dynamical Matrix from file sih4.dyn
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...Force constants read
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...epsilon and Z* read
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Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 0.386321E+01
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Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 0.345645E-01
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A direction for q was not specified:TO-LO splitting will be absent
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Polarizability (A^3 units)
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multiply by 0.436605 for Clausius-Mossotti correction
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19.720762 0.000000 0.000000
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0.000000 19.720762 0.000000
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0.000000 0.000000 19.720740
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IR cross sections are in (D/A)^2/amu units
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# mode [cm-1] [THz] IR
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1 0.00 0.0000 0.0000
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2 0.00 0.0000 0.0000
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3 0.00 0.0000 0.0000
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4 0.00 0.0000 0.0000
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5 0.00 0.0000 0.0000
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6 0.00 0.0000 0.0000
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7 740.97 22.2136 0.0000
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8 740.97 22.2136 0.0000
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9 903.97 27.1003 13.3082
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10 903.97 27.1003 13.3082
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11 903.97 27.1003 13.3082
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12 2519.39 75.5288 49.9869
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13 2519.39 75.5288 49.9869
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14 2519.39 75.5288 49.9869
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15 2751.03 82.4733 0.0000
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@ -1,116 +0,0 @@
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Program PHCG v.4.0 starts ...
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Today is 28Apr2008 at 15:51:38
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*** Starting Conjugate Gradient minimization ***
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*** pol. # 1 : 15 iterations
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*** pol. # 2 : 15 iterations
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*** pol. # 3 : 15 iterations
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ATOMIC_POSITIONS
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Si 0.000000000 0.000000000 0.000000000
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H 0.128530744 0.128530744 0.128530744
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H -0.128530744 -0.128530744 0.128530744
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H -0.128530744 0.128530744 -0.128530744
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H 0.128530744 -0.128530744 -0.128530744
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dielectric constant polarizability (A^3)
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4.871207 0.000000 0.000000 0.197208E+02 -0.114132E-10 -0.376205E-10
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0.000000 4.871207 0.000000 -0.114178E-10 0.197208E+02 -0.422396E-10
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0.000000 0.000000 4.871203 -0.376144E-10 -0.422384E-10 0.197207E+02
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z*( 1) -0.4487 0.0000 0.0000
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0.0000 -0.4487 0.0000
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0.0000 0.0000 -0.4487
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z*( 2) -1.1347 -0.5787 -0.5787
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-0.5787 -1.1347 -0.5787
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-0.5787 -0.5787 -1.1347
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z*( 3) -1.1347 -0.5787 0.5787
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-0.5787 -1.1347 0.5787
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0.5787 0.5787 -1.1347
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z*( 4) -1.1347 0.5787 -0.5787
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0.5787 -1.1347 0.5787
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-0.5787 0.5787 -1.1347
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z*( 5) -1.1347 0.5787 0.5787
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0.5787 -1.1347 -0.5787
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0.5787 -0.5787 -1.1347
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*** Starting Conjugate Gradient minimization ***
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d2ion: alpha = 0.50
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*** mode # 1 : using asr
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*** mode # 2 : using asr
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*** mode # 3 : using asr
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*** mode # 4 : 14 iterations
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*** mode # 5 : 14 iterations
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*** mode # 6 : 14 iterations
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*** mode # 7 : using symmetry
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*** mode # 8 : using symmetry
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*** mode # 9 : using symmetry
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*** mode # 10 : using symmetry
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*** mode # 11 : using symmetry
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*** mode # 12 : using symmetry
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*** mode # 13 : using symmetry
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*** mode # 14 : using symmetry
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*** mode # 15 : using symmetry
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Symmetry violation sum_ij |D_ij-D_ji| : 0.000390
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ASR violation sum_i |D_ij| : 0.000279
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diagonalizing the dynamical matrix ...
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**************************************************************************
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omega( 1) =-15.333404 [THz] =-511.470712 [cm-1]
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omega( 2) =-15.333404 [THz] =-511.470712 [cm-1]
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omega( 3) =-15.333404 [THz] =-511.470712 [cm-1]
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omega( 4) = -0.000001 [THz] = -0.000041 [cm-1]
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omega( 5) = 0.000000 [THz] = 0.000014 [cm-1]
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omega( 6) = 0.000001 [THz] = 0.000022 [cm-1]
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omega( 7) = 22.212988 [THz] = 740.950450 [cm-1]
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omega( 8) = 22.212988 [THz] = 740.950450 [cm-1]
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omega( 9) = 27.100278 [THz] = 903.973973 [cm-1]
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omega( 10) = 27.100278 [THz] = 903.973973 [cm-1]
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omega( 11) = 27.100278 [THz] = 903.973973 [cm-1]
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omega( 12) = 75.528266 [THz] =2519.368507 [cm-1]
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omega( 13) = 75.528266 [THz] =2519.368507 [cm-1]
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omega( 14) = 75.528266 [THz] =2519.368507 [cm-1]
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omega( 15) = 82.472137 [THz] =2750.992669 [cm-1]
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**************************************************************************
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phcg : 0.67s CPU time, 0.69s wall time
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cg_readin : 0.19s CPU
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init_vloc : 0.00s CPU ( 2 calls, 0.001 s avg)
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cft3 : 0.10s CPU ( 232 calls, 0.000 s avg)
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v_of_rho : 0.00s CPU
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v_xc : 0.00s CPU
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v_h : 0.00s CPU
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init_us_1 : 0.02s CPU ( 2 calls, 0.011 s avg)
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cg_setup : 0.01s CPU
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davcio : 0.00s CPU
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init_us_2 : 0.00s CPU
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dvpsi_e : 0.05s CPU ( 3 calls, 0.016 s avg)
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stres_us31 : 0.00s CPU ( 3 calls, 0.000 s avg)
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stres_us32 : 0.00s CPU ( 3 calls, 0.000 s avg)
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stres_us33 : 0.00s CPU ( 3 calls, 0.000 s avg)
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stres_us34 : 0.00s CPU ( 3 calls, 0.000 s avg)
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calbec : 0.00s CPU ( 318 calls, 0.000 s avg)
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cgsolve : 0.37s CPU ( 9 calls, 0.041 s avg)
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h_h : 0.04s CPU ( 45 calls, 0.001 s avg)
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vloc_psi : 0.18s CPU ( 186 calls, 0.001 s avg)
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cft3s : 0.29s CPU ( 1266 calls, 0.000 s avg)
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add_vuspsi : 0.00s CPU ( 132 calls, 0.000 s avg)
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solve_e : 0.16s CPU
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a_h : 0.32s CPU ( 87 calls, 0.004 s avg)
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dgradcorr : 0.00s CPU ( 87 calls, 0.000 s avg)
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dielec : 0.01s CPU
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dvpsi_kb : 0.09s CPU ( 54 calls, 0.002 s avg)
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solve_ph : 0.24s CPU
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dynmat_init : 0.00s CPU
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rhod2vkb : 0.00s CPU
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drhodv : 0.07s CPU ( 3 calls, 0.024 s avg)
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rdiaghg : 0.00s CPU
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@ -1,283 +0,0 @@
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Program PWSCF v.4.1a starts ...
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Today is 10Jul2009 at 18:40:38
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Parallel version (MPI)
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Number of processors in use: 1
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
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Current dimensions of program pwscf are:
|
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
|
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Waiting for input...
|
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file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
Too few procs for parallel algorithm
|
||||
we need at least 4 procs per pool
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
Planes per process (thick) : nr3 = 24 npp = 24 ncplane = 576
|
||||
|
||||
Proc/ planes cols G planes cols G columns G
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||||
Pool (dense grid) (smooth grid) (wavefct grid)
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||||
1 24 313 3719 24 313 3719 85 459
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||||
|
||||
|
||||
Title:
|
||||
Test Silane SiH4 gamma only
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 12.0000 a.u.
|
||||
unit-cell volume = 432.0000 (a.u.)^3
|
||||
number of atoms/cell = 5
|
||||
number of atomic types = 2
|
||||
number of electrons = 8.00
|
||||
number of Kohn-Sham states= 4
|
||||
kinetic-energy cutoff = 16.0000 Ry
|
||||
charge density cutoff = 64.0000 Ry
|
||||
convergence threshold = 1.0E-08
|
||||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
|
||||
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
b(2) = ( 1.000000 1.000000 1.000000 )
|
||||
b(3) = ( -1.000000 1.000000 -1.000000 )
|
||||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
l(1) = 0
|
||||
l(2) = 1
|
||||
|
||||
PseudoPot. # 2 for H read from file H.pz-vbc.UPF
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
||||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
H 1.00 1.00800 H ( 1.00)
|
||||
|
||||
24 Sym.Ops. (no inversion)
|
||||
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (a_0 units)
|
||||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 H tau( 2) = ( 0.1285307 0.1285307 0.1285307 )
|
||||
3 H tau( 3) = ( -0.1285307 -0.1285307 0.1285307 )
|
||||
4 H tau( 4) = ( -0.1285307 0.1285307 -0.1285307 )
|
||||
5 H tau( 5) = ( 0.1285307 -0.1285307 -0.1285307 )
|
||||
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
G cutoff = 233.4440 ( 1860 G-vectors) FFT grid: ( 24, 24, 24)
|
||||
|
||||
Largest allocated arrays est. size (Mb) dimensions
|
||||
Kohn-Sham Wavefunctions 0.01 Mb ( 230, 4)
|
||||
NL pseudopotentials 0.01 Mb ( 230, 4)
|
||||
Each V/rho on FFT grid 0.21 Mb ( 13824)
|
||||
Each G-vector array 0.01 Mb ( 1860)
|
||||
G-vector shells 0.00 Mb ( 80)
|
||||
Largest temporary arrays est. size (Mb) dimensions
|
||||
Auxiliary wavefunctions 0.03 Mb ( 230, 16)
|
||||
Each subspace H/S matrix 0.00 Mb ( 16, 16)
|
||||
Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 4)
|
||||
Arrays for rho mixing 1.69 Mb ( 13824, 8)
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
||||
starting charge 7.99940, renormalised to 8.00000
|
||||
Starting wfc are 8 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
per-process dynamical memory: 6.9 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
iteration # 1 ecut= 16.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
|
||||
total energy = -11.96447958 Ry
|
||||
Harris-Foulkes estimate = -12.15375573 Ry
|
||||
estimated scf accuracy < 0.40362829 Ry
|
||||
|
||||
iteration # 2 ecut= 16.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.05E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
|
||||
total energy = -11.99834191 Ry
|
||||
Harris-Foulkes estimate = -12.00450226 Ry
|
||||
estimated scf accuracy < 0.01536778 Ry
|
||||
|
||||
iteration # 3 ecut= 16.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.92E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
|
||||
total energy = -11.99930781 Ry
|
||||
Harris-Foulkes estimate = -11.99942172 Ry
|
||||
estimated scf accuracy < 0.00052994 Ry
|
||||
|
||||
iteration # 4 ecut= 16.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.62E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.15 secs
|
||||
|
||||
total energy = -11.99941213 Ry
|
||||
Harris-Foulkes estimate = -11.99943542 Ry
|
||||
estimated scf accuracy < 0.00005983 Ry
|
||||
|
||||
iteration # 5 ecut= 16.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.48E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.16 secs
|
||||
|
||||
total energy = -11.99940499 Ry
|
||||
Harris-Foulkes estimate = -11.99945445 Ry
|
||||
estimated scf accuracy < 0.00009377 Ry
|
||||
|
||||
iteration # 6 ecut= 16.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.48E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.18 secs
|
||||
|
||||
total energy = -11.99942063 Ry
|
||||
Harris-Foulkes estimate = -11.99942076 Ry
|
||||
estimated scf accuracy < 0.00000038 Ry
|
||||
|
||||
iteration # 7 ecut= 16.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.71E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.19 secs
|
||||
|
||||
total energy = -11.99942078 Ry
|
||||
Harris-Foulkes estimate = -11.99942083 Ry
|
||||
estimated scf accuracy < 0.00000012 Ry
|
||||
|
||||
iteration # 8 ecut= 16.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.49E-09, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.21 secs
|
||||
|
||||
total energy = -11.99942078 Ry
|
||||
Harris-Foulkes estimate = -11.99942079 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
iteration # 9 ecut= 16.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.44E-10, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.22 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 230 PWs) bands (ev):
|
||||
|
||||
-9.6573 -2.6322 -2.6322 -2.6322
|
||||
|
||||
! total energy = -11.99942082 Ry
|
||||
Harris-Foulkes estimate = -11.99942083 Ry
|
||||
estimated scf accuracy < 7.6E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -3.08023726 Ry
|
||||
hartree contribution = 3.68106168 Ry
|
||||
xc contribution = -5.25811925 Ry
|
||||
ewald contribution = -7.34212599 Ry
|
||||
|
||||
convergence has been achieved in 9 iterations
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = 0.00001883 0.00001883 0.00001883
|
||||
atom 3 type 2 force = -0.00001883 -0.00001883 0.00001883
|
||||
atom 4 type 2 force = -0.00001883 0.00001883 -0.00001883
|
||||
atom 5 type 2 force = 0.00001883 -0.00001883 -0.00001883
|
||||
|
||||
Total force = 0.000065 Total SCF correction = 0.000044
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= 149.05
|
||||
0.00101325 0.00000000 0.00000000 149.05 0.00 0.00
|
||||
0.00000000 0.00101325 0.00000000 0.00 149.05 0.00
|
||||
0.00000000 0.00000000 0.00101325 0.00 0.00 149.05
|
||||
|
||||
|
||||
Writing output data file sih4.save
|
||||
|
||||
PWSCF : 0.30s CPU time, 0.43s wall time
|
||||
|
||||
init_run : 0.05s CPU
|
||||
electrons : 0.13s CPU
|
||||
forces : 0.00s CPU
|
||||
stress : 0.01s CPU
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.01s CPU
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.05s CPU ( 9 calls, 0.005 s avg)
|
||||
sum_band : 0.03s CPU ( 9 calls, 0.003 s avg)
|
||||
v_of_rho : 0.03s CPU ( 10 calls, 0.003 s avg)
|
||||
mix_rho : 0.01s CPU ( 9 calls, 0.001 s avg)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 19 calls, 0.000 s avg)
|
||||
regterg : 0.05s CPU ( 9 calls, 0.005 s avg)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.05s CPU ( 27 calls, 0.002 s avg)
|
||||
g_psi : 0.00s CPU ( 17 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 27 calls, 0.000 s avg)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 32 calls, 0.000 s avg)
|
||||
cft3s : 0.07s CPU ( 161 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 9 calls, 0.000 s avg)
|
||||
|
||||
Parallel routines
|
||||
Loading…
Reference in New Issue