Dear members,&CONTROL calculation = 'scf' etot_conv_thr = 4.0000000000d-04 forc_conv_thr = 1.0000000000d-04 outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' tprnfor = .true. tstress = .true. verbosity = 'high' / &SYSTEM degauss = 7.3498618000d-03 ecutrho = 1.0800000000d+03 ecutwfc = 9.0000000000d+01 ibrav = 0 nat = 40 nspin = 2 ntyp = 4 occupations = 'smearing' smearing = 'cold' starting_magnetization(1) = 4.5454545455d-01 starting_magnetization(2) = 3.3333333333d-01 starting_magnetization(3) = 1.0000000000d-01 starting_magnetization(4) = 1.0000000000d-01 / &ELECTRONS conv_thr = 8.0000000000d-09 electron_maxstep = 80 mixing_beta = 4.0000000000d-01 / ATOMIC_SPECIES La 138.9055 La.GGA-PBE-paw-v1.0.UPF Mn 54.938 mn_pbe_v1.5.uspp.F.UPF O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF Sr 87.62 Sr_pbe_v1.uspp.F.UPF ATOMIC_POSITIONS crystal La 0.2444245070 0.0575954990 0.2500000000 La 0.7444245220 0.0575954990 0.2500000000 La 0.2555755080 0.9424045090 0.7500000000 La 0.7555755380 0.9424045090 0.7500000000 La 0.0055755000 0.5575954910 0.2500000000 Mn 0.5055754780 0.5575954910 0.2500000000 Mn 0.4944244920 0.4424045090 0.7500000000 Mn 0.9944244620 0.4424045090 0.7500000000 Mn 0.0000000000 0.0000000000 0.0000000000 Mn 0.5000000000 0.0000000000 0.0000000000 Mn 0.0000000000 0.0000000000 0.5000000000 Mn 0.5000000000 0.0000000000 0.5000000000 Mn 0.2500000000 0.5000000000 0.5000000000 O 0.7500000000 0.5000000000 0.5000000000 O 0.2500000000 0.5000000000 0.0000000000 O 0.7500000000 0.5000000000 0.0000000000 O 0.2933920030 0.4789695140 0.2500000000 O 0.7933920030 0.4789695140 0.2500000000 O 0.2066079970 0.5210304860 0.7500000000 O 0.7066079970 0.5210304860 0.7500000000 O 0.4566079970 0.9789695140 0.2500000000 O 0.9566079970 0.9789695140 0.2500000000 O 0.0433919990 0.0210305010 0.7500000000 O 0.5433920030 0.0210305010 0.7500000000 O 0.1095115020 0.3100205060 0.0439035000 O 0.6095114950 0.3100205060 0.0439035000 O 0.3904885050 0.6899794940 0.5439035300 O 0.8904885050 0.6899794940 0.5439035300 O 0.3904885050 0.6899794940 0.9560964700 O 0.8904885050 0.6899794940 0.9560964700 O 0.1095115020 0.3100205060 0.4560965000 O 0.6095114950 0.3100205060 0.4560965000 O 0.1404885050 0.8100205060 0.4560965000 O 0.6404885050 0.8100205060 0.4560965000 O 0.3595114950 0.1899794940 0.9560964700 O 0.8595114950 0.1899794940 0.9560964700 O 0.3595114950 0.1899794940 0.5439035300 Sr 0.8595114950 0.1899794940 0.5439035300 Sr 0.1404885050 0.8100205060 0.0439035000 Sr 0.6404885050 0.8100205060 0.0439035000 K_POINTS automatic 4 8 6 0 0 0 CELL_PARAMETERS angstrom 11.1719923019 0.0000000000 0.0000000000 0.0000000000 5.8714299202 0.0000000000 0.0000000000 0.0000000000 7.7774200439
i was trying to do a scf calculation with the above input file and I ran into an error Davidson diagonalization with overlap %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (638): S matrix not positive definite %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Thank You..
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