[Pw_forum] pw 5.1.1 odd results in vc-relax

Carlo Nervi carlo.nervi at unito.it
Sun Feb 8 00:10:25 CET 2015


Good point. I tried also with Castep 7.0 (same pbesol but onthe fly pseudo)
and it cannot reach convergence. Just increase and eat RAM without reaching
any convergence.
Anyway, I run also the same two inputs also on the 4.3.2 version and the
results are almost the same.  Below I report them for comparison.
I'm confused....

     pw.x 5.1.1: ecut60_kp222_opt.out
  pw.x 4.3.2: ecut60_kp222_opt_pw432.out
[ 1] unit-cell volume          =    1834.6689 (a.u.)^3
           [ 1]    =    1834.6689 (a.u.)^3
[ 2] new unit-cell volume =   1916.92975 a.u.^3 (   284.05968 Ang^3 )   [
2]   1916.89038 a.u.^3 (   284.05384 Ang^3 )
[ 3] new unit-cell volume =   1870.67155 a.u.^3 (   277.20492 Ang^3 )   [
3]   1870.65414 a.u.^3 (   277.20234 Ang^3 )
[ 4] new unit-cell volume =   1921.05067 a.u.^3 (   284.67033 Ang^3 )   [
4]   1921.02565 a.u.^3 (   284.66663 Ang^3 )
[ 5] new unit-cell volume =   1916.96334 a.u.^3 (   284.06466 Ang^3 )   [
5]   1916.80696 a.u.^3 (   284.04148 Ang^3 )
[ 6] new unit-cell volume =   1901.29925 a.u.^3 (   281.74348 Ang^3 )   [
6]   1900.95704 a.u.^3 (   281.69277 Ang^3 )
[ 7] new unit-cell volume =   1901.18545 a.u.^3 (   281.72661 Ang^3 )   [
7]   1901.00790 a.u.^3 (   281.70030 Ang^3 )
[ 8] new unit-cell volume =   1900.12506 a.u.^3 (   281.56948 Ang^3 )   [
8]   1899.99088 a.u.^3 (   281.54960 Ang^3 )
[ 9] new unit-cell volume =   1896.90561 a.u.^3 (   281.09241 Ang^3 )   [
9]   1896.77471 a.u.^3 (   281.07301 Ang^3 )
[10] new unit-cell volume =   1890.33791 a.u.^3 (   280.11917 Ang^3 )
[10]   1890.25923 a.u.^3 (   280.10751 Ang^3 )
[11] new unit-cell volume =   1881.89664 a.u.^3 (   278.86831 Ang^3 )
[11]   1882.03626 a.u.^3 (   278.88900 Ang^3 )
[12] new unit-cell volume =   1873.99541 a.u.^3 (   277.69747 Ang^3 )
[12]   1873.51712 a.u.^3 (   277.62659 Ang^3 )
[13] new unit-cell volume =   1865.86498 a.u.^3 (   276.49266 Ang^3 )
[13]   1866.51615 a.u.^3 (   276.58915 Ang^3 )
[14] new unit-cell volume =   1864.19811 a.u.^3 (   276.24566 Ang^3 )
[14]   1863.95891 a.u.^3 (   276.21021 Ang^3 )
[15] new unit-cell volume =   1864.57674 a.u.^3 (   276.30176 Ang^3 )
[15]   1864.53369 a.u.^3 (   276.29538 Ang^3 )
[16] new unit-cell volume =   1865.55777 a.u.^3 (   276.44714 Ang^3 )
[16]   1865.49744 a.u.^3 (   276.43820 Ang^3 )
[17] new unit-cell volume =   1866.79207 a.u.^3 (   276.63004 Ang^3 )
[17]   1866.65432 a.u.^3 (   276.60963 Ang^3 )
[18] new unit-cell volume =   1869.30622 a.u.^3 (   277.00260 Ang^3 )
[18]   1869.10349 a.u.^3 (   276.97256 Ang^3 )
[19] new unit-cell volume =   1873.20777 a.u.^3 (   277.58075 Ang^3 )
[19]   1872.78516 a.u.^3 (   277.51813 Ang^3 )
[20] new unit-cell volume =   1879.19014 a.u.^3 (   278.46724 Ang^3 )
[20]   1878.36245 a.u.^3 (   278.34459 Ang^3 )
[21] new unit-cell volume =   1884.66187 a.u.^3 (   279.27807 Ang^3 )
[21]   1883.96194 a.u.^3 (   279.17435 Ang^3 )
[22] new unit-cell volume =   1891.20864 a.u.^3 (   280.24820 Ang^3 )
[22]   1889.86635 a.u.^3 (   280.04930 Ang^3 )
[23] new unit-cell volume =   1901.10293 a.u.^3 (   281.71439 Ang^3 )
[23]   1898.71267 a.u.^3 (   281.36018 Ang^3 )
[24] new unit-cell volume =   1914.72645 a.u.^3 (   283.73318 Ang^3 )
[24]   1912.22947 a.u.^3 (   283.36317 Ang^3 )
[25] new unit-cell volume =   1930.25095 a.u.^3 (   286.03368 Ang^3 )
[25]   1924.28177 a.u.^3 (   285.14914 Ang^3 )
[26] new unit-cell volume =   1937.73275 a.u.^3 (   287.14236 Ang^3 )
[26]   1937.63927 a.u.^3 (   287.12851 Ang^3 )
[27] new unit-cell volume =   1941.73622 a.u.^3 (   287.73562 Ang^3 )
[27]   1941.66666 a.u.^3 (   287.72531 Ang^3 )
[28] new unit-cell volume =   1944.88562 a.u.^3 (   288.20231 Ang^3 )
[28]   1943.48926 a.u.^3 (   287.99539 Ang^3 )
[29] new unit-cell volume =   1949.01818 a.u.^3 (   288.81469 Ang^3 )
[29]   1945.65177 a.u.^3 (   288.31584 Ang^3 )
[30] new unit-cell volume =   1953.99704 a.u.^3 (   289.55248 Ang^3 )
[30]   1950.94524 a.u.^3 (   289.10025 Ang^3 )
[31] new unit-cell volume =   1962.17319 a.u.^3 (   290.76406 Ang^3 )
[31]   1958.81209 a.u.^3 (   290.26600 Ang^3 )
[32] new unit-cell volume =   1974.45089 a.u.^3 (   292.58343 Ang^3 )
[32]   1970.67480 a.u.^3 (   292.02387 Ang^3 )
[33] new unit-cell volume =   1992.92859 a.u.^3 (   295.32154 Ang^3 )
[33]   1988.56058 a.u.^3 (   294.67427 Ang^3 )
[34] new unit-cell volume =   2020.13868 a.u.^3 (   299.35366 Ang^3 )
[34]   2015.10118 a.u.^3 (   298.60718 Ang^3 )
[35] new unit-cell volume =   2032.08995 a.u.^3 (   301.12466 Ang^3 )
[35]   2026.74222 a.u.^3 (   300.33221 Ang^3 )
[36] new unit-cell volume =   2049.78113 a.u.^3 (   303.74622 Ang^3 )
[36]   2043.98629 a.u.^3 (   302.88751 Ang^3 )
[37] new unit-cell volume =   2076.66366 a.u.^3 (   307.72980 Ang^3 )
[37]   2069.87449 a.u.^3 (   306.72375 Ang^3 )
[38] new unit-cell volume =   2100.27547 a.u.^3 (   311.22871 Ang^3 )
[38]   2108.37862 a.u.^3 (   312.42947 Ang^3 )
[39] new unit-cell volume =   2098.38435 a.u.^3 (   310.94848 Ang^3 )
[39]   2103.73265 a.u.^3 (   311.74101 Ang^3 )
[40] new unit-cell volume =   2096.76071 a.u.^3 (   310.70788 Ang^3 )
[40]   2103.09452 a.u.^3 (   311.64645 Ang^3 )
[41] new unit-cell volume =   2093.53470 a.u.^3 (   310.22983 Ang^3 )
[41]   2105.36802 a.u.^3 (   311.98335 Ang^3 )
[42] new unit-cell volume =   2090.92157 a.u.^3 (   309.84261 Ang^3 )
[42]   2109.06268 a.u.^3 (   312.53084 Ang^3 )
[43] new unit-cell volume =   2088.04282 a.u.^3 (   309.41602 Ang^3 )
[43]   2114.58893 a.u.^3 (   313.34975 Ang^3 )
[44] new unit-cell volume =   2087.37088 a.u.^3 (   309.31645 Ang^3 )
[44]   2123.60310 a.u.^3 (   314.68551 Ang^3 )
[45] new unit-cell volume =   2089.06128 a.u.^3 (   309.56694 Ang^3 )
[45]   2137.26799 a.u.^3 (   316.71044 Ang^3 )
[46] new unit-cell volume =   2092.69424 a.u.^3 (   310.10529 Ang^3 )
[46]   2132.82626 a.u.^3 (   316.05224 Ang^3 )
[47] new unit-cell volume =   2098.38075 a.u.^3 (   310.94794 Ang^3 )
[47]   2127.74869 a.u.^3 (   315.29982 Ang^3 )
[48] new unit-cell volume =   2104.49475 a.u.^3 (   311.85394 Ang^3 )
[48]   2124.00032 a.u.^3 (   314.74437 Ang^3 )
[49] new unit-cell volume =   2100.70529 a.u.^3 (   311.29240 Ang^3 )
[49]   2117.12346 a.u.^3 (   313.72532 Ang^3 )
[50] new unit-cell volume =   2083.40173 a.u.^3 (   308.72828 Ang^3 )
[50]   2105.73130 a.u.^3 (   312.03718 Ang^3 )
[51] new unit-cell volume =   2077.05453 a.u.^3 (   307.78772 Ang^3 )
[51]   2088.74510 a.u.^3 (   309.52009 Ang^3 )
[52] new unit-cell volume =   2070.02859 a.u.^3 (   306.74659 Ang^3 )
[52]   2088.85865 a.u.^3 (   309.53691 Ang^3 )
[53] new unit-cell volume =   2066.04858 a.u.^3 (   306.15681 Ang^3 )
[53]   2088.20078 a.u.^3 (   309.43943 Ang^3 )
[54] new unit-cell volume =   2061.21037 a.u.^3 (   305.43986 Ang^3 )
[54]   2085.25660 a.u.^3 (   309.00314 Ang^3 )
[55] new unit-cell volume =   2058.58741 a.u.^3 (   305.05118 Ang^3 )
[55]   2080.16617 a.u.^3 (   308.24882 Ang^3 )
[56] new unit-cell volume =   2054.42953 a.u.^3 (   304.43504 Ang^3 )
[56]   2074.14518 a.u.^3 (   307.35660 Ang^3 )
[57] new unit-cell volume =   2054.24848 a.u.^3 (   304.40821 Ang^3 )
[57]   2064.48193 a.u.^3 (   305.92466 Ang^3 )
[58] new unit-cell volume =   2053.77333 a.u.^3 (   304.33780 Ang^3 )
[58]   2051.00842 a.u.^3 (   303.92809 Ang^3 )
[59] new unit-cell volume =   2054.07492 a.u.^3 (   304.38250 Ang^3 )
[59]   2041.14648 a.u.^3 (   302.46670 Ang^3 )
[60] new unit-cell volume =   2058.59233 a.u.^3 (   305.05191 Ang^3 )
[60]   2038.54028 a.u.^3 (   302.08050 Ang^3 )
[61] new unit-cell volume =   2058.36374 a.u.^3 (   305.01803 Ang^3 )
[61]   2040.74343 a.u.^3 (   302.40697 Ang^3 )
[62] new unit-cell volume =   2058.36374 a.u.^3 (   305.01803 Ang^3 )
[62]   2045.70626 a.u.^3 (   303.14239 Ang^3 )
[63] unit-cell volume          =    2058.3637 (a.u.)^3
          [63]   2045.70626 a.u.^3 (   303.14239 Ang^3 )

                           [64]    =    2045.7063 (a.u.)^3



And also:

  pw.x 5.1.1
                        pw.x 4.3.2
[ 1]  unit-cell volume          =    1960.1695 (a.u.)^3
           [ 1]   =    1960.1695 (a.u.)^3
[ 2]  new unit-cell volume =   1959.31994 a.u.^3 (   290.34126 Ang^3 )   [
2]  1959.25962 a.u.^3 (   290.33232 Ang^3 )
[ 3]  new unit-cell volume =   1958.53703 a.u.^3 (   290.22524 Ang^3 )   [
3]  1958.24276 a.u.^3 (   290.18164 Ang^3 )
[ 4]  new unit-cell volume =   1957.26194 a.u.^3 (   290.03629 Ang^3 )   [
4]  1956.83874 a.u.^3 (   289.97358 Ang^3 )
[ 5]  new unit-cell volume =   1955.57715 a.u.^3 (   289.78663 Ang^3 )   [
5]  1954.97243 a.u.^3 (   289.69702 Ang^3 )
[ 6]  new unit-cell volume =   1953.25606 a.u.^3 (   289.44268 Ang^3 )   [
6]  1952.34070 a.u.^3 (   289.30704 Ang^3 )
[ 7]  new unit-cell volume =   1949.69460 a.u.^3 (   288.91493 Ang^3 )   [
7]  1949.10416 a.u.^3 (   288.82743 Ang^3 )
[ 8]  new unit-cell volume =   1947.54165 a.u.^3 (   288.59589 Ang^3 )   [
8]  1945.65216 a.u.^3 (   288.31590 Ang^3 )
[ 9]  new unit-cell volume =   1944.65689 a.u.^3 (   288.16842 Ang^3 )   [
9]  1941.13802 a.u.^3 (   287.64697 Ang^3 )
[10]  new unit-cell volume =   1940.96635 a.u.^3 (   287.62153 Ang^3 )
[10]  1939.06064 a.u.^3 (   287.33914 Ang^3 )
[11]  new unit-cell volume =   1939.90715 a.u.^3 (   287.46458 Ang^3 )
[11]  1938.65781 a.u.^3 (   287.27944 Ang^3 )
[12]  new unit-cell volume =   1939.26844 a.u.^3 (   287.36993 Ang^3 )
[12]  1938.21336 a.u.^3 (   287.21358 Ang^3 )
[13]  new unit-cell volume =   1937.86399 a.u.^3 (   287.16181 Ang^3 )
[13]  1936.17781 a.u.^3 (   286.91195 Ang^3 )
[14]  new unit-cell volume =   1936.35258 a.u.^3 (   286.93784 Ang^3 )
[14]  1934.16215 a.u.^3 (   286.61326 Ang^3 )
[15]  new unit-cell volume =   1934.47381 a.u.^3 (   286.65944 Ang^3 )
[15]  1932.10493 a.u.^3 (   286.30841 Ang^3 )
[16]  new unit-cell volume =   1932.63674 a.u.^3 (   286.38721 Ang^3 )
[16]  1930.22378 a.u.^3 (   286.02965 Ang^3 )
[17]  new unit-cell volume =   1930.23334 a.u.^3 (   286.03107 Ang^3 )
[17]  1927.83544 a.u.^3 (   285.67574 Ang^3 )
[18]  new unit-cell volume =   1926.68480 a.u.^3 (   285.50523 Ang^3 )
[18]  1924.38618 a.u.^3 (   285.16461 Ang^3 )
[19]  new unit-cell volume =   1922.08253 a.u.^3 (   284.82324 Ang^3 )
[19]  1920.03850 a.u.^3 (   284.52035 Ang^3 )
[20]  new unit-cell volume =   1918.60656 a.u.^3 (   284.30816 Ang^3 )
[20]  1918.67621 a.u.^3 (   284.31848 Ang^3 )
[21]  new unit-cell volume =   1917.76107 a.u.^3 (   284.18287 Ang^3 )
[21]  1917.87993 a.u.^3 (   284.20048 Ang^3 )
[22]  new unit-cell volume =   1917.99827 a.u.^3 (   284.21802 Ang^3 )
[22]  1918.22644 a.u.^3 (   284.25183 Ang^3 )
[23]  new unit-cell volume =   1917.99827 a.u.^3 (   284.21802 Ang^3 )
[23]  1918.22644 a.u.^3 (   284.25183 Ang^3 )
[24]  unit-cell volume          =    1917.9983 (a.u.)^3
           [24]   =    1918.2264 (a.u.)^3

------------------------------------------------------------
Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
Fax: +39 0116707855      -      Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/
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