Hi Paolo,
Thank you for your response. If you say where is bad syntax, I can
correct it and try to run.
Best regards,
On 7/24/23 18:23, Paolo Giannozzi wrote:
The input data you report contain several cases of bad syntax. Please
provide an input file with correct syntax, the output file and a
pointer to the pseudopotential files
Paolo
On 7/24/23 13:49, Aziz Ogutlu wrote:
You don't often get email from aziz.ogu...@eduline.com.tr. Learn why
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Hi there all,
We're using Quantum Espresso 7.1 with Intel compiler 2022.3 on HPC
system.
When we call pw.x like below, we're getting an error:
/mpirun pw.x -i < scf_step1.in/
...
/Atomic wfc used for Hubbard projectors are NOT orthogonalized//
//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size)
>= (unsigned long) (nb)' failed.//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size)
>= (unsigned long) (nb)' failed.//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size)
>= (unsigned long) (nb)' failed.//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size)
>= (unsigned long) (nb)' failed.//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size)
>= (unsigned long) (nb)' failed.//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size)
>= (unsigned long) (nb)' failed.//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size)
>= (unsigned long) (nb)' failed.//
//munmap_chunk(): invalid pointer//
//pw.x: malloc.c:4049: _int_malloc: Assertion `(unsigned long) (size)
>= (unsigned long) (nb)' failed.//
//free(): invalid pointer//
//free(): invalid size//
//munmap_chunk(): invalid pointer//
//forrtl: severe (174): SIGSEGV, segmentation fault occurred/
...
scf_step1.in file is below:
...
/&CONTROL//
// calculation = 'scf'//
// title = cri3//
// prefix = cri3//
// verbosity = high//
// tprnfor = false//
// tstress = false//
// !wf_collect=.true.,//
// nstep = 100//
// outdir = '.'//
// pseudo_dir = '.'//
/////
//&SYSTEM//
// ibrav = 0//
// celldm(1) = 13.2422737624//
// nat = 8//
// ntyp = 2//
// ecutwfc = 40//
// ecutrho = 480//
// occupations = smearing//
// smearing = cold//
// degauss = 1.0D-1//
// starting_magnetization(1) = 3.0//
// starting_magnetization(2) = 3.0//
// noncolin = true//
// !lspinorb = true//
// !force_symmorphic=.true.//
/////
//&ELECTRONS//
// conv_thr = 1.0D-10//
// mixing_beta = 1.0D-1//
// diagonalization = david//
// electron_maxstep = 100//
/////
//CELL_PARAMETERS (alat= 13.24227376)//
// 1.009850542 -0.000000028 0.000000000//
// -0.504925295 0.874557247 0.000000000//
// 0.000000000 0.000000000 3.053010270//
//
//ATOMIC_SPECIES//
// Cr 51.9961 Cr.upf//
// I 126.90447 I.upf//
//
//ATOMIC_POSITIONS (crystal)//
//Cr 0.3333373212 0.6666740955 0.5000037747//
//Cr 0.6666736698 0.3333478677 0.5000037830//
//I 0.6394274459 0.6394360520 0.4263871618//
//I 0.0000074173 0.3605885769 0.4263860947//
//I 0.3605789168 0.0000160499 0.4263887410//
//I 0.3605798499 0.3605872226 0.5736275567//
//I 0.6394379899 1.0000158469 0.5736249512//
//I 1.0000085003 0.6394365107 0.5736265856//
//
//K_POINTS AUTOMATIC//
// 12 12 1 0 0 0//
//
//HUBBARD atomic//
//U Cr-3d 1.5/
...
--
İyi çalışmalar,
Aziz Öğütlü
Eduline Bilişim Sanayi ve Ticaret Ltd. Şti.www.eduline.com.tr
Merkez Mah. Ayazma Cad. No:37 Papirus Plaza
Kat:6 Ofis No:118 Kağıthane - İstanbul - Türkiye 34406
Tel : +90 212 324 60 61 Cep: +90 541 350 40 72
_______________________________________________
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
--
İyi çalışmalar,
Aziz Öğütlü
Eduline Bilişim Sanayi ve Ticaret Ltd. Şti. www.eduline.com.tr
Merkez Mah. Ayazma Cad. No:37 Papirus Plaza
Kat:6 Ofis No:118 Kağıthane - İstanbul - Türkiye 34406
Tel : +90 212 324 60 61 Cep: +90 541 350 40 72
_______________________________________________
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
