Re: [QE-users] Error in routine memory_report (1): more bands than PWs!

2024-05-16 Thread Paolo Giannozzi 
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

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--
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
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[QE-users] Error in routine memory_report (1): more bands than PWs!

2024-05-15 Thread Максим Арсентьев 

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