<div dir="ltr">Dear community,<div style="text-align:left">I recently updated QE to 5.1.1 version and started some testing. I am running vc-relax with pbesol-kjpaw on the same system. I set ecutrho=ecutwfc*8 and with different ecutwfc I got very different structure volumes. I tryed with ecut=50, 60, 80 and 100 Ry. BTW, with ecut=50 I got the cell volume more close to the starting experimental .cif structure.</div><div style="text-align:left">Moreover, with ecutwfc=60, but starting with slightly different initial structures. I found that the final optimized structure have different cell volume.</div><div style="text-align:left">I tested also with two different Linux machines, one AMD Opteron and the other a Xeon. Practically the same results.</div><div style="text-align:left"><br></div><div style="text-align:left">Very probably I miss something or I'm doing something wrong, but I cannot understand where.</div><div style="text-align:left">Any suggestions would be very appreciated. Thank you,</div><div style="text-align:left"><br></div><div style="text-align:left">Carlo</div><div style="text-align:left"><br></div><div>with this input file:</div><div><br></div><div><div>&CONTROL</div><div> title = 'ecut60_kp222'</div><div> calculation = 'vc-relax'</div><div> restart_mode = 'from_scratch'</div><div> outdir = './1/'</div><div> pseudo_dir = '/opt/PP/PSlib031/PSEUDOPOTENTIALS'</div><div> prefix = 'ecut60_kp222'</div><div> disk_io = 'none'</div><div> verbosity = 'default'</div><div> etot_conv_thr = 0.0001</div><div> forc_conv_thr = 0.001</div><div> nstep = 200</div><div> tstress = .true.</div><div> tprnfor = .true.</div><div> /</div><div><br></div><div> &SYSTEM</div><div> ibrav = 0</div><div> nat = 18</div><div> ntyp = 5</div><div> ecutwfc = 60</div><div> ecutrho = 480</div><div> /</div><div><br></div><div> &ELECTRONS</div><div> electron_maxstep = 200</div><div> conv_thr = 1.0D-6</div><div> startingpot = 'atomic'</div><div> startingwfc = 'atomic'</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.5</div><div> mixing_ndim = 8</div><div> diagonalization = 'david'</div><div> /</div><div><br></div><div>&IONS</div><div> ion_dynamics = 'bfgs'</div><div> /</div><div><br></div><div>&CELL</div><div> cell_dynamics = 'bfgs'</div><div> /</div><div><br></div><div>ATOMIC_SPECIES</div><div> I 126.9040000000 I.pbesol-n-kjpaw_psl.0.2.UPF</div><div> C 12.0107000000 C.pbesol-n-kjpaw_psl.0.1.UPF</div><div> F 18.9984000000 F.pbesol-n-kjpaw_psl.0.1.UPF</div><div> N 14.0067000000 N.pbesol-n-kjpaw_psl.0.1.UPF</div><div> H 1.0079000000 H.pbesol-kjpaw_psl.0.1.UPF</div><div><br></div><div>ATOMIC_POSITIONS crystal</div><div> I 0.805610000000000 0.793410000000000 0.168980000000000</div><div> I 0.194390000000000 0.206590000000000 0.831020000000000</div><div> C 0.010700000000000 0.886700000000000 0.011200000000000</div><div> C 0.989300000000000 0.113300000000000 0.988800000000000</div><div> F 0.233200000000000 0.891100000000000 0.106700000000000</div><div> F 0.766800000000000 0.108900000000000 0.893300000000000</div><div> F 0.953900000000000 0.737900000000000 0.830100000000000</div><div> F 0.046100000000000 0.262100000000000 0.169900000000000</div><div> N 0.573500000000000 0.613100000000000 0.390800000000000</div><div> N 0.426500000000000 0.386900000000000 0.609200000000000</div><div> C 0.430900000000000 0.683800000000000 0.486800000000000</div><div> C 0.569100000000000 0.316200000000000 0.513200000000000</div><div> H 0.377400000000000 0.813500000000000 0.479800000000000</div><div> H 0.622600000000000 0.186500000000000 0.520200000000000</div><div> C 0.640500000000000 0.426700000000000 0.404400000000000</div><div> C 0.359500000000000 0.573300000000000 0.595600000000000</div><div> H 0.738500000000000 0.368700000000000 0.338700000000000</div><div> H 0.261500000000000 0.631300000000000 0.661300000000000</div><div><br></div><div>K_POINTS automatic</div><div>2 2 2 0 0 0</div><div><br></div><div>CELL_PARAMETERS</div><div> 11.817591292580071 0.000000000000000 0.000000000000000</div><div> -0.833071472370662 12.141857559687702 0.000000000000000</div><div> -4.273957956602909 -4.413188265841050 12.786262217331744</div><div><br></div><div>I got the following:</div><div><br></div><div><div>nervi@chpc111 $ awk '/unit-cell/' ecut60_kp222_opt.out </div><div> unit-cell volume = 1834.6689 (a.u.)^3</div><div> new unit-cell volume = 1916.92975 a.u.^3 ( 284.05968 Ang^3 )</div><div> new unit-cell volume = 1870.67155 a.u.^3 ( 277.20492 Ang^3 )</div><div> new unit-cell volume = 1921.05067 a.u.^3 ( 284.67033 Ang^3 )</div><div> new unit-cell volume = 1916.96334 a.u.^3 ( 284.06466 Ang^3 )</div><div> new unit-cell volume = 1901.29925 a.u.^3 ( 281.74348 Ang^3 )</div><div> new unit-cell volume = 1901.18545 a.u.^3 ( 281.72661 Ang^3 )</div><div> new unit-cell volume = 1900.12506 a.u.^3 ( 281.56948 Ang^3 )</div><div> new unit-cell volume = 1896.90561 a.u.^3 ( 281.09241 Ang^3 )</div><div> new unit-cell volume = 1890.33791 a.u.^3 ( 280.11917 Ang^3 )</div><div> new unit-cell volume = 1881.89664 a.u.^3 ( 278.86831 Ang^3 )</div><div> new unit-cell volume = 1873.99541 a.u.^3 ( 277.69747 Ang^3 )</div><div> new unit-cell volume = 1865.86498 a.u.^3 ( 276.49266 Ang^3 )</div><div> new unit-cell volume = 1864.19811 a.u.^3 ( 276.24566 Ang^3 )</div><div> new unit-cell volume = 1864.57674 a.u.^3 ( 276.30176 Ang^3 )</div><div> new unit-cell volume = 1865.55777 a.u.^3 ( 276.44714 Ang^3 )</div><div> new unit-cell volume = 1866.79207 a.u.^3 ( 276.63004 Ang^3 )</div><div> new unit-cell volume = 1869.30622 a.u.^3 ( 277.00260 Ang^3 )</div><div> new unit-cell volume = 1873.20777 a.u.^3 ( 277.58075 Ang^3 )</div><div> new unit-cell volume = 1879.19014 a.u.^3 ( 278.46724 Ang^3 )</div><div> new unit-cell volume = 1884.66187 a.u.^3 ( 279.27807 Ang^3 )</div><div> new unit-cell volume = 1891.20864 a.u.^3 ( 280.24820 Ang^3 )</div><div> new unit-cell volume = 1901.10293 a.u.^3 ( 281.71439 Ang^3 )</div><div> new unit-cell volume = 1914.72645 a.u.^3 ( 283.73318 Ang^3 )</div><div> new unit-cell volume = 1930.25095 a.u.^3 ( 286.03368 Ang^3 )</div><div> new unit-cell volume = 1937.73275 a.u.^3 ( 287.14236 Ang^3 )</div><div> new unit-cell volume = 1941.73622 a.u.^3 ( 287.73562 Ang^3 )</div><div> new unit-cell volume = 1944.88562 a.u.^3 ( 288.20231 Ang^3 )</div><div> new unit-cell volume = 1949.01818 a.u.^3 ( 288.81469 Ang^3 )</div><div> new unit-cell volume = 1953.99704 a.u.^3 ( 289.55248 Ang^3 )</div><div> new unit-cell volume = 1962.17319 a.u.^3 ( 290.76406 Ang^3 )</div><div> new unit-cell volume = 1974.45089 a.u.^3 ( 292.58343 Ang^3 )</div><div> new unit-cell volume = 1992.92859 a.u.^3 ( 295.32154 Ang^3 )</div><div> new unit-cell volume = 2020.13868 a.u.^3 ( 299.35366 Ang^3 )</div><div> new unit-cell volume = 2032.08995 a.u.^3 ( 301.12466 Ang^3 )</div><div> new unit-cell volume = 2049.78113 a.u.^3 ( 303.74622 Ang^3 )</div><div> new unit-cell volume = 2076.66366 a.u.^3 ( 307.72980 Ang^3 )</div><div> new unit-cell volume = 2100.27547 a.u.^3 ( 311.22871 Ang^3 )</div><div> new unit-cell volume = 2098.38435 a.u.^3 ( 310.94848 Ang^3 )</div><div> new unit-cell volume = 2096.76071 a.u.^3 ( 310.70788 Ang^3 )</div><div> new unit-cell volume = 2093.53470 a.u.^3 ( 310.22983 Ang^3 )</div><div> new unit-cell volume = 2090.92157 a.u.^3 ( 309.84261 Ang^3 )</div><div> new unit-cell volume = 2088.04282 a.u.^3 ( 309.41602 Ang^3 )</div><div> new unit-cell volume = 2087.37088 a.u.^3 ( 309.31645 Ang^3 )</div><div> new unit-cell volume = 2089.06128 a.u.^3 ( 309.56694 Ang^3 )</div><div> new unit-cell volume = 2092.69424 a.u.^3 ( 310.10529 Ang^3 )</div><div> new unit-cell volume = 2098.38075 a.u.^3 ( 310.94794 Ang^3 )</div><div> new unit-cell volume = 2104.49475 a.u.^3 ( 311.85394 Ang^3 )</div><div> new unit-cell volume = 2100.70529 a.u.^3 ( 311.29240 Ang^3 )</div><div> new unit-cell volume = 2083.40173 a.u.^3 ( 308.72828 Ang^3 )</div><div> new unit-cell volume = 2077.05453 a.u.^3 ( 307.78772 Ang^3 )</div><div> new unit-cell volume = 2070.02859 a.u.^3 ( 306.74659 Ang^3 )</div><div> new unit-cell volume = 2066.04858 a.u.^3 ( 306.15681 Ang^3 )</div><div> new unit-cell volume = 2061.21037 a.u.^3 ( 305.43986 Ang^3 )</div><div> new unit-cell volume = 2058.58741 a.u.^3 ( 305.05118 Ang^3 )</div><div> new unit-cell volume = 2054.42953 a.u.^3 ( 304.43504 Ang^3 )</div><div> new unit-cell volume = 2054.24848 a.u.^3 ( 304.40821 Ang^3 )</div><div> new unit-cell volume = 2053.77333 a.u.^3 ( 304.33780 Ang^3 )</div><div> new unit-cell volume = 2054.07492 a.u.^3 ( 304.38250 Ang^3 )</div><div> new unit-cell volume = 2058.59233 a.u.^3 ( 305.05191 Ang^3 )</div><div> new unit-cell volume = 2058.36374 a.u.^3 ( 305.01803 Ang^3 )</div><div> new unit-cell volume = 2058.36374 a.u.^3 ( 305.01803 Ang^3 )</div><div> unit-cell volume = 2058.3637 (a.u.)^3</div></div><div><br></div><div><br></div><div>while with this input file:</div><div><br></div><div><div>&CONTROL</div><div> title = 'fftw3_2mpi_ecut60_kp222'</div><div> calculation = 'vc-relax'</div><div> restart_mode = 'from_scratch'</div><div> outdir = './1/'</div><div> pseudo_dir = '/opt/PP/PSlib031/PSEUDOPOTENTIALS'</div><div> prefix = 'fftw3_2mpi_ecut60_kp222'</div><div> disk_io = 'none'</div><div> verbosity = 'default'</div><div> etot_conv_thr = 0.0001</div><div> forc_conv_thr = 0.001</div><div> nstep = 200</div><div> tstress = .true.</div><div> tprnfor = .true.</div><div> /</div><div><br></div><div>&SYSTEM</div><div> ibrav = 0</div><div> nat = 18</div><div> ntyp = 5</div><div> celldm(1) = 11.81759129</div><div> ecutwfc = 60</div><div> ecutrho = 480</div><div> /</div><div><br></div><div> &ELECTRONS</div><div> electron_maxstep = 200</div><div> conv_thr = 1.0D-6</div><div> startingpot = 'atomic'</div><div> startingwfc = 'atomic'</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.5</div><div> mixing_ndim = 8</div><div> diagonalization = 'david'</div><div> /</div><div><br></div><div>&IONS</div><div> ion_dynamics = 'bfgs'</div><div> /</div><div><br></div><div>&CELL</div><div> cell_dynamics = 'bfgs'</div><div> /</div><div><br></div><div>ATOMIC_SPECIES</div><div> I 126.9040000000 I.pbesol-n-kjpaw_psl.0.2.UPF</div><div> C 12.0107000000 C.pbesol-n-kjpaw_psl.0.1.UPF</div><div> F 18.9984000000 F.pbesol-n-kjpaw_psl.0.1.UPF</div><div> N 14.0067000000 N.pbesol-n-kjpaw_psl.0.1.UPF</div><div> H 1.0079000000 H.pbesol-kjpaw_psl.0.1.UPF</div><div><br></div><div>ATOMIC_POSITIONS crystal</div><div>I 0.802555612 0.789940044 0.181369587</div><div>I 0.197444388 0.210059956 0.818630413</div><div>C 0.011037115 0.891477143 0.013032230</div><div>C 0.988962885 0.108522857 0.986967770</div><div>F 0.224842023 0.894645558 0.102744047</div><div>F 0.775157977 0.105354442 0.897255953</div><div>F 0.955951513 0.746622429 0.833467347</div><div>F 0.044048487 0.253377571 0.166532653</div><div>N 0.579184422 0.607816958 0.386818025</div><div>N 0.420815578 0.392183042 0.613181975</div><div>C 0.437800052 0.679699080 0.482871193</div><div>C 0.562199948 0.320300920 0.517128807</div><div>H 0.384497576 0.825751937 0.467937213</div><div>H 0.615502424 0.174248063 0.532062787</div><div>C 0.641400814 0.428208476 0.403043018</div><div>C 0.358599186 0.571791524 0.596956982</div><div>H 0.756695663 0.368817126 0.323193248</div><div>H 0.243304337 0.631182874 0.676806752</div><div><br></div><div>K_POINTS automatic</div><div>2 2 2 0 0 0</div><div><br></div><div>CELL_PARAMETERS alat</div><div> 1.017893850 -0.023662741 0.029149749</div><div> -0.096476858 1.067006240 0.017441278</div><div> -0.327880881 -0.358791924 1.079507559</div><div><br></div></div><div>I got the following results:</div><div><br></div><div><div> unit-cell volume = 1960.1695 (a.u.)^3</div><div> new unit-cell volume = 1959.31994 a.u.^3 ( 290.34126 Ang^3 )</div><div> new unit-cell volume = 1958.53703 a.u.^3 ( 290.22524 Ang^3 )</div><div> new unit-cell volume = 1957.26194 a.u.^3 ( 290.03629 Ang^3 )</div><div> new unit-cell volume = 1955.57715 a.u.^3 ( 289.78663 Ang^3 )</div><div> new unit-cell volume = 1953.25606 a.u.^3 ( 289.44268 Ang^3 )</div><div> new unit-cell volume = 1949.69460 a.u.^3 ( 288.91493 Ang^3 )</div><div> new unit-cell volume = 1947.54165 a.u.^3 ( 288.59589 Ang^3 )</div><div> new unit-cell volume = 1944.65689 a.u.^3 ( 288.16842 Ang^3 )</div><div> new unit-cell volume = 1940.96635 a.u.^3 ( 287.62153 Ang^3 )</div><div> new unit-cell volume = 1939.90715 a.u.^3 ( 287.46458 Ang^3 )</div><div> new unit-cell volume = 1939.26844 a.u.^3 ( 287.36993 Ang^3 )</div><div> new unit-cell volume = 1937.86399 a.u.^3 ( 287.16181 Ang^3 )</div><div> new unit-cell volume = 1936.35258 a.u.^3 ( 286.93784 Ang^3 )</div><div> new unit-cell volume = 1934.47381 a.u.^3 ( 286.65944 Ang^3 )</div><div> new unit-cell volume = 1932.63674 a.u.^3 ( 286.38721 Ang^3 )</div><div> new unit-cell volume = 1930.23334 a.u.^3 ( 286.03107 Ang^3 )</div><div> new unit-cell volume = 1926.68480 a.u.^3 ( 285.50523 Ang^3 )</div><div> new unit-cell volume = 1922.08253 a.u.^3 ( 284.82324 Ang^3 )</div><div> new unit-cell volume = 1918.60656 a.u.^3 ( 284.30816 Ang^3 )</div><div> new unit-cell volume = 1917.76107 a.u.^3 ( 284.18287 Ang^3 )</div><div> new unit-cell volume = 1917.99827 a.u.^3 ( 284.21802 Ang^3 )</div><div> new unit-cell volume = 1917.99827 a.u.^3 ( 284.21802 Ang^3 )</div><div> unit-cell volume = 1917.9983 (a.u.)^3</div></div><div><br></div><div><br></div><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><pre>------------------------------------------------------------
Prof. Carlo Nervi <a href="mailto:carlo.nervi@unito.it" target="_blank">carlo.nervi@unito.it</a> <a>Tel:+39</a> 0116707507/8
Fax: +39 0116707855 - Dipartimento di Chimica, via
P. Giuria 7, 10125 Torino, Italy. <a href="http://lem.ch.unito.it/" target="_blank">http://lem.ch.unito.it/</a><br></pre></div></div>
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