Dear all,I am performing spin polarized vc-relax calculations using QE 6.1 and 6.2. For some inputs I am getting an error message in the final scf-calculation after reaching the final coordinates that freeze the calculation:
... Initial potential from superposition of free atoms Starting wfc are 120 randomized atomic wfcs + 2 random wfc *Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.* ...The error is reproducable for QE 6.1 and QE 6.2. However, using QE version 6.0 with the same compilation parameters the calculation works fine. I have noticed some differences in the output comparing version 6.0 and 6.1/6.2. In version 6.0 the starting magnetic structure for the final scf calculation is initialized as provided by me in the input-file with the parameter "starting_magnetization":
/ Starting magnetic structure// // atomic species magnetization// // U 0.010// // Rh 0.010/ However, in version 6.1/6.2 I get: / Starting magnetic structure// // atomic species magnetization// // U NaN// // Rh 0.000/Did the initialization of the final scf step change from version 6.0 to 6.1? And could this lead to the error? I am just a beginner in compilation issues. So I really would appreciate, if someone could give me a hint, why this error occurs. Attached you can find the input file. If you wish, I can send you the two output files for the 6.0 and 6.1 run. (Don't wonder: the structure doesn't contain Uranium atoms as the input-file is generated by a script for a variable composition search.)
Best regards, Malte -- Malte Sachs Anorganische Chemie, Fluorchemie Philipps-Universität Marburg Hans-Meerwein-Straße 4 35032 Marburg (Paketpost: 35043 Marburg) Tel.: +49 (0)6421 28 - 25 39 5 http://www.uni-marburg.de/fb15/ag-kraus/
&CONTROL
calculation = 'vc-relax'
restart_mode = 'from_scratch'
prefix = 'Rh_U'
pseudo_dir = '/home/Sachsm/Promotion/Pseudos'
wf_collect = .false.
disk_io = 'none'
etot_conv_thr=1.0D-4
forc_conv_thr=1.0D-3
nstep = 30
/
&SYSTEM
ibrav = 0
nat = 12
ntyp = 2
ecutwfc = 95
ecutrho = 800
nspin = 2
starting_magnetization(1) = 1.D-2
starting_magnetization(2) = 1.D-2
nosym = .true.
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.02
/
&ELECTRONS
conv_thr = 5.D-7
mixing_beta = 0.3
mixing_mode = 'local-TF'
electron_maxstep = 100
mixing_ndim = 16
!tqr = .true.
/
&IONS
/
&CELL
cell_factor = 2.0
/
ATOMIC_SPECIES
U 238.03 U.pbe-spn-kjpaw_MS.UPF
Rh 102.91 Rh.pbe-spn-kjpaw_psl.1.0.0.UPF
CELL_PARAMETERS bohr
9.7842 0.0000 0.0000
-0.0002 8.9386 0.0000
1.6341 -0.0019 13.1389
ATOMIC_POSITIONS {crystal}
Rh 0.668866 0.665740 0.084843
Rh 0.335317 0.332555 0.918174
Rh 0.835573 0.832321 0.418172
Rh 0.168838 0.165944 0.584877
Rh 0.835353 0.165795 0.918168
Rh 0.168809 0.832431 0.084758
Rh 0.668806 0.332215 0.584791
Rh 0.335521 0.665993 0.418274
Rh 0.002294 0.332422 0.251497
Rh 0.501996 0.832334 0.751464
Rh 0.502300 0.165962 0.251510
Rh 0.001945 0.665799 0.751470
K_POINTS {automatic}
4 5 3 0 0 0
smime.p7s
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