Re: [QE-users] Error in routine memory_report (1): more bands than PWs!
You have forgotten to set the correct lattice parameter somewhere: your structure is extremely dense Paolo On 15/05/2024 12:13, Максим Арсентьев wrote: Dear users and developers, After running carbon allotrope relaxation I got this error: Error in routine memory_report (1): more bands than PWs! Best regards, Dr. Maxim Arsentev Research Fellow of Infochemistry Scientific Center (ISC) ITMO University ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 AVAILABLE POSITION: https://physicslab.uniud.it/persone/paolo-giannozzi/prin2022 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Error in routine memory_report (1): more bands than PWs!
Dear users and developers, After running carbon allotrope relaxation I got this error: Error in routine memory_report (1): more bands than PWs! Best regards, Dr. Maxim Arsentev Research Fellow of Infochemistry Scientific Center (ISC) ITMO UniversityDst01_01 &CONTROL prefix = '***' calculation = 'relax' restart_mode = 'from_scratch' pseudo_dir = './' outdir = './' forc_conv_thr= 3.8d-4 nstep= 99 etot_conv_thr= 1.0d-4 tstress = .true. tprnfor = .true. / &SYSTEM ibrav= 0 nat = 64 ntyp = 1 ecutwfc = 40 ecutrho = 360 occupations = 'smearing' smearing = 'gaussian' degauss = 0.0022 !nspin = 2 !starting_magnetization(1) = 0.5 !starting_magnetization(2) = 0.012 !starting_magnetization(3) = 0.01 !vdw_corr= 'DFT-D3' celldm(1)= 14.381854253590324 celldm(1)= 1.8896447467876039 / &ELECTRONS !conv_thr= 1e-9 mixing_beta = 0.3 electron_maxstep = 500 / &IONS / ATOMIC_SPECIES C 12.0107 C.pbe-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS (crystal) C 0.35392259040.35392259040.3539225904 C 0.35392254030.14607703180.1460770318 C 0.14607703180.14607703180.3539225403 C 0.14607703180.35392254030.1460770318 C 0.2457330.000.245733 C 0.000.000.00 C -0.000.2457330.245733 C 0.2457330.2457330.00 C 0.35392259040.35392259040.6460774096 C 0.35392254030.14607703180.8539229682 C 0.14607703180.14607703180.6460774597 C 0.14607703180.35392254030.8539229682 C 0.2457330.000.754267 C 0.000.000.50 C 0.000.2457330.754267 C 0.2430800.2430800.50 C 0.35392259040.64607740960.3539225904 C 0.35392254030.85392296820.1460770318 C 0.14607703180.85392296820.3539225403 C 0.14607703180.64607745970.1460770318 C 0.2430800.500.243080 C 0.000.500.00 C -0.000.7542670.245733 C 0.2457330.7542670.00 C 0.35392259040.64607740960.6460774096 C 0.35392254030.85392296820.8539229682 C 0.14607703180.85392296820.6460774597 C 0.14607703180.64607745970.8539229682 C 0.2430800.500.756920 C 0.000.500.50 C 0.000.7542670.754267 C 0.2430800.7569200.50 C 0.64607740960.35392259040.3539225904 C 0.64607745970.14607703180.1460770318 C 0.85392296820.14607703180.3539225403 C 0.85392296820.35392254030.1460770318 C 0.7542670.000.245733 C 0.500.000.00 C 0.500.2430800.243080 C 0.7542670.245733 -0.00 C 0.64607740960.35392259040.6460774096 C 0.64607745970.14607703180.8539229682 C 0.85392296820.14607703180.6460774597 C 0.85392296820.35392254030.8539229682 C 0.7542670.000.754267 C 0.500.000.50 C 0.500.2430800.756920 C 0.7569200.2430800.50 C 0.64607740960.64607740960.3539225904 C 0.64607745970.85392296820.1460770318 C 0.85392296820.85392296820.3539225403 C 0.85392296820.64607745970.1460770318 C 0.7569200.500.243080 C 0.500.500.00 C 0.500.7569200.243080 C 0.7542670.754267 -0.00 C 0.64607740960.64607740960.6460774096 C 0.64607745970.85392296820.8539229682 C 0.85392296820.85392296820.6460774597 C 0.85392296820.64607745970.8539229682 C 0.7569200.500.756920 C 0.500.500.50 C 0.500.7569200.756920 C 0.7569200.7569200.50 K_POINTS automatic 5 5 5 0 0 0 CELL_PARAMETERS {alat} 0.92736184960.000.00 0.000.92736184960.00 0.000.000.9273618496 Dst01_01.out Description: Binary data