[Pw_forum] pw 5.1.1 odd results in vc-relax

Carlo Nervi carlo.nervi at unito.it
Fri Feb 6 19:28:20 CET 2015


Dear community,
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.
Moreover, with ecutwfc=60, but starting with slightly different initial
structures. I found that the final optimized structure have different cell
volume.
I tested also with two different Linux machines, one AMD Opteron and the
other a Xeon. Practically the same results.

Very probably I miss something or I'm doing something wrong, but I cannot
understand where.
Any suggestions would be very appreciated. Thank you,

Carlo

with this input file:

&CONTROL
                       title = 'ecut60_kp222'
                 calculation = 'vc-relax'
                restart_mode = 'from_scratch'
                      outdir = './1/'
                  pseudo_dir = '/opt/PP/PSlib031/PSEUDOPOTENTIALS'
                      prefix = 'ecut60_kp222'
                     disk_io = 'none'
                   verbosity = 'default'
               etot_conv_thr = 0.0001
               forc_conv_thr = 0.001
                       nstep = 200
                     tstress = .true.
                     tprnfor = .true.
 /

 &SYSTEM
                       ibrav = 0
                         nat = 18
                        ntyp = 5
                     ecutwfc = 60
                     ecutrho = 480
 /

 &ELECTRONS
            electron_maxstep = 200
                    conv_thr = 1.0D-6
                 startingpot = 'atomic'
                 startingwfc = 'atomic'
                 mixing_mode = 'plain'
                 mixing_beta = 0.5
                 mixing_ndim = 8
             diagonalization = 'david'
 /

&IONS
                ion_dynamics = 'bfgs'
 /

&CELL
               cell_dynamics = 'bfgs'
 /

ATOMIC_SPECIES
    I  126.9040000000  I.pbesol-n-kjpaw_psl.0.2.UPF
    C   12.0107000000  C.pbesol-n-kjpaw_psl.0.1.UPF
    F   18.9984000000  F.pbesol-n-kjpaw_psl.0.1.UPF
    N   14.0067000000  N.pbesol-n-kjpaw_psl.0.1.UPF
    H    1.0079000000  H.pbesol-kjpaw_psl.0.1.UPF

ATOMIC_POSITIONS crystal
 I     0.805610000000000     0.793410000000000     0.168980000000000
 I     0.194390000000000     0.206590000000000     0.831020000000000
 C     0.010700000000000     0.886700000000000     0.011200000000000
 C     0.989300000000000     0.113300000000000     0.988800000000000
 F     0.233200000000000     0.891100000000000     0.106700000000000
 F     0.766800000000000     0.108900000000000     0.893300000000000
 F     0.953900000000000     0.737900000000000     0.830100000000000
 F     0.046100000000000     0.262100000000000     0.169900000000000
 N     0.573500000000000     0.613100000000000     0.390800000000000
 N     0.426500000000000     0.386900000000000     0.609200000000000
 C     0.430900000000000     0.683800000000000     0.486800000000000
 C     0.569100000000000     0.316200000000000     0.513200000000000
 H     0.377400000000000     0.813500000000000     0.479800000000000
 H     0.622600000000000     0.186500000000000     0.520200000000000
 C     0.640500000000000     0.426700000000000     0.404400000000000
 C     0.359500000000000     0.573300000000000     0.595600000000000
 H     0.738500000000000     0.368700000000000     0.338700000000000
 H     0.261500000000000     0.631300000000000     0.661300000000000

K_POINTS automatic
2  2  2   0 0 0

CELL_PARAMETERS
   11.817591292580071     0.000000000000000     0.000000000000000
   -0.833071472370662    12.141857559687702     0.000000000000000
   -4.273957956602909    -4.413188265841050    12.786262217331744

I got the following:

nervi at chpc111 $ awk '/unit-cell/' ecut60_kp222_opt.out
     unit-cell volume          =    1834.6689 (a.u.)^3
     new unit-cell volume =   1916.92975 a.u.^3 (   284.05968 Ang^3 )
     new unit-cell volume =   1870.67155 a.u.^3 (   277.20492 Ang^3 )
     new unit-cell volume =   1921.05067 a.u.^3 (   284.67033 Ang^3 )
     new unit-cell volume =   1916.96334 a.u.^3 (   284.06466 Ang^3 )
     new unit-cell volume =   1901.29925 a.u.^3 (   281.74348 Ang^3 )
     new unit-cell volume =   1901.18545 a.u.^3 (   281.72661 Ang^3 )
     new unit-cell volume =   1900.12506 a.u.^3 (   281.56948 Ang^3 )
     new unit-cell volume =   1896.90561 a.u.^3 (   281.09241 Ang^3 )
     new unit-cell volume =   1890.33791 a.u.^3 (   280.11917 Ang^3 )
     new unit-cell volume =   1881.89664 a.u.^3 (   278.86831 Ang^3 )
     new unit-cell volume =   1873.99541 a.u.^3 (   277.69747 Ang^3 )
     new unit-cell volume =   1865.86498 a.u.^3 (   276.49266 Ang^3 )
     new unit-cell volume =   1864.19811 a.u.^3 (   276.24566 Ang^3 )
     new unit-cell volume =   1864.57674 a.u.^3 (   276.30176 Ang^3 )
     new unit-cell volume =   1865.55777 a.u.^3 (   276.44714 Ang^3 )
     new unit-cell volume =   1866.79207 a.u.^3 (   276.63004 Ang^3 )
     new unit-cell volume =   1869.30622 a.u.^3 (   277.00260 Ang^3 )
     new unit-cell volume =   1873.20777 a.u.^3 (   277.58075 Ang^3 )
     new unit-cell volume =   1879.19014 a.u.^3 (   278.46724 Ang^3 )
     new unit-cell volume =   1884.66187 a.u.^3 (   279.27807 Ang^3 )
     new unit-cell volume =   1891.20864 a.u.^3 (   280.24820 Ang^3 )
     new unit-cell volume =   1901.10293 a.u.^3 (   281.71439 Ang^3 )
     new unit-cell volume =   1914.72645 a.u.^3 (   283.73318 Ang^3 )
     new unit-cell volume =   1930.25095 a.u.^3 (   286.03368 Ang^3 )
     new unit-cell volume =   1937.73275 a.u.^3 (   287.14236 Ang^3 )
     new unit-cell volume =   1941.73622 a.u.^3 (   287.73562 Ang^3 )
     new unit-cell volume =   1944.88562 a.u.^3 (   288.20231 Ang^3 )
     new unit-cell volume =   1949.01818 a.u.^3 (   288.81469 Ang^3 )
     new unit-cell volume =   1953.99704 a.u.^3 (   289.55248 Ang^3 )
     new unit-cell volume =   1962.17319 a.u.^3 (   290.76406 Ang^3 )
     new unit-cell volume =   1974.45089 a.u.^3 (   292.58343 Ang^3 )
     new unit-cell volume =   1992.92859 a.u.^3 (   295.32154 Ang^3 )
     new unit-cell volume =   2020.13868 a.u.^3 (   299.35366 Ang^3 )
     new unit-cell volume =   2032.08995 a.u.^3 (   301.12466 Ang^3 )
     new unit-cell volume =   2049.78113 a.u.^3 (   303.74622 Ang^3 )
     new unit-cell volume =   2076.66366 a.u.^3 (   307.72980 Ang^3 )
     new unit-cell volume =   2100.27547 a.u.^3 (   311.22871 Ang^3 )
     new unit-cell volume =   2098.38435 a.u.^3 (   310.94848 Ang^3 )
     new unit-cell volume =   2096.76071 a.u.^3 (   310.70788 Ang^3 )
     new unit-cell volume =   2093.53470 a.u.^3 (   310.22983 Ang^3 )
     new unit-cell volume =   2090.92157 a.u.^3 (   309.84261 Ang^3 )
     new unit-cell volume =   2088.04282 a.u.^3 (   309.41602 Ang^3 )
     new unit-cell volume =   2087.37088 a.u.^3 (   309.31645 Ang^3 )
     new unit-cell volume =   2089.06128 a.u.^3 (   309.56694 Ang^3 )
     new unit-cell volume =   2092.69424 a.u.^3 (   310.10529 Ang^3 )
     new unit-cell volume =   2098.38075 a.u.^3 (   310.94794 Ang^3 )
     new unit-cell volume =   2104.49475 a.u.^3 (   311.85394 Ang^3 )
     new unit-cell volume =   2100.70529 a.u.^3 (   311.29240 Ang^3 )
     new unit-cell volume =   2083.40173 a.u.^3 (   308.72828 Ang^3 )
     new unit-cell volume =   2077.05453 a.u.^3 (   307.78772 Ang^3 )
     new unit-cell volume =   2070.02859 a.u.^3 (   306.74659 Ang^3 )
     new unit-cell volume =   2066.04858 a.u.^3 (   306.15681 Ang^3 )
     new unit-cell volume =   2061.21037 a.u.^3 (   305.43986 Ang^3 )
     new unit-cell volume =   2058.58741 a.u.^3 (   305.05118 Ang^3 )
     new unit-cell volume =   2054.42953 a.u.^3 (   304.43504 Ang^3 )
     new unit-cell volume =   2054.24848 a.u.^3 (   304.40821 Ang^3 )
     new unit-cell volume =   2053.77333 a.u.^3 (   304.33780 Ang^3 )
     new unit-cell volume =   2054.07492 a.u.^3 (   304.38250 Ang^3 )
     new unit-cell volume =   2058.59233 a.u.^3 (   305.05191 Ang^3 )
     new unit-cell volume =   2058.36374 a.u.^3 (   305.01803 Ang^3 )
     new unit-cell volume =   2058.36374 a.u.^3 (   305.01803 Ang^3 )
     unit-cell volume          =    2058.3637 (a.u.)^3


while with this input file:

&CONTROL
                       title = 'fftw3_2mpi_ecut60_kp222'
                 calculation = 'vc-relax'
                restart_mode = 'from_scratch'
                      outdir = './1/'
                  pseudo_dir = '/opt/PP/PSlib031/PSEUDOPOTENTIALS'
                      prefix = 'fftw3_2mpi_ecut60_kp222'
                     disk_io = 'none'
                   verbosity = 'default'
               etot_conv_thr = 0.0001
               forc_conv_thr = 0.001
                       nstep = 200
                     tstress = .true.
                     tprnfor = .true.
 /

&SYSTEM
                       ibrav = 0
                         nat = 18
                        ntyp = 5
                   celldm(1) = 11.81759129
                     ecutwfc = 60
                     ecutrho = 480
 /

 &ELECTRONS
            electron_maxstep = 200
                    conv_thr = 1.0D-6
                 startingpot = 'atomic'
                 startingwfc = 'atomic'
                 mixing_mode = 'plain'
                 mixing_beta = 0.5
                 mixing_ndim = 8
             diagonalization = 'david'
 /

&IONS
                ion_dynamics = 'bfgs'
 /

&CELL
               cell_dynamics = 'bfgs'
 /

ATOMIC_SPECIES
    I  126.9040000000  I.pbesol-n-kjpaw_psl.0.2.UPF
    C   12.0107000000  C.pbesol-n-kjpaw_psl.0.1.UPF
    F   18.9984000000  F.pbesol-n-kjpaw_psl.0.1.UPF
    N   14.0067000000  N.pbesol-n-kjpaw_psl.0.1.UPF
    H    1.0079000000  H.pbesol-kjpaw_psl.0.1.UPF

ATOMIC_POSITIONS crystal
I        0.802555612   0.789940044   0.181369587
I        0.197444388   0.210059956   0.818630413
C        0.011037115   0.891477143   0.013032230
C        0.988962885   0.108522857   0.986967770
F        0.224842023   0.894645558   0.102744047
F        0.775157977   0.105354442   0.897255953
F        0.955951513   0.746622429   0.833467347
F        0.044048487   0.253377571   0.166532653
N        0.579184422   0.607816958   0.386818025
N        0.420815578   0.392183042   0.613181975
C        0.437800052   0.679699080   0.482871193
C        0.562199948   0.320300920   0.517128807
H        0.384497576   0.825751937   0.467937213
H        0.615502424   0.174248063   0.532062787
C        0.641400814   0.428208476   0.403043018
C        0.358599186   0.571791524   0.596956982
H        0.756695663   0.368817126   0.323193248
H        0.243304337   0.631182874   0.676806752

K_POINTS automatic
2  2  2   0 0 0

CELL_PARAMETERS alat
   1.017893850  -0.023662741   0.029149749
  -0.096476858   1.067006240   0.017441278
  -0.327880881  -0.358791924   1.079507559

I got the following results:

     unit-cell volume          =    1960.1695 (a.u.)^3
     new unit-cell volume =   1959.31994 a.u.^3 (   290.34126 Ang^3 )
     new unit-cell volume =   1958.53703 a.u.^3 (   290.22524 Ang^3 )
     new unit-cell volume =   1957.26194 a.u.^3 (   290.03629 Ang^3 )
     new unit-cell volume =   1955.57715 a.u.^3 (   289.78663 Ang^3 )
     new unit-cell volume =   1953.25606 a.u.^3 (   289.44268 Ang^3 )
     new unit-cell volume =   1949.69460 a.u.^3 (   288.91493 Ang^3 )
     new unit-cell volume =   1947.54165 a.u.^3 (   288.59589 Ang^3 )
     new unit-cell volume =   1944.65689 a.u.^3 (   288.16842 Ang^3 )
     new unit-cell volume =   1940.96635 a.u.^3 (   287.62153 Ang^3 )
     new unit-cell volume =   1939.90715 a.u.^3 (   287.46458 Ang^3 )
     new unit-cell volume =   1939.26844 a.u.^3 (   287.36993 Ang^3 )
     new unit-cell volume =   1937.86399 a.u.^3 (   287.16181 Ang^3 )
     new unit-cell volume =   1936.35258 a.u.^3 (   286.93784 Ang^3 )
     new unit-cell volume =   1934.47381 a.u.^3 (   286.65944 Ang^3 )
     new unit-cell volume =   1932.63674 a.u.^3 (   286.38721 Ang^3 )
     new unit-cell volume =   1930.23334 a.u.^3 (   286.03107 Ang^3 )
     new unit-cell volume =   1926.68480 a.u.^3 (   285.50523 Ang^3 )
     new unit-cell volume =   1922.08253 a.u.^3 (   284.82324 Ang^3 )
     new unit-cell volume =   1918.60656 a.u.^3 (   284.30816 Ang^3 )
     new unit-cell volume =   1917.76107 a.u.^3 (   284.18287 Ang^3 )
     new unit-cell volume =   1917.99827 a.u.^3 (   284.21802 Ang^3 )
     new unit-cell volume =   1917.99827 a.u.^3 (   284.21802 Ang^3 )
     unit-cell volume          =    1917.9983 (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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